Metabolomics-Fragment-Annotation
view release on metacpan or search on metacpan
metabolomics-references/PhytoHUB__v1_4.tsv view on Meta::CPAN
"PHUB000282" "Procyanidin trimer C1" 1 0 866.2058143840 "C45H38O18" "[H][C@]1([C@@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C2O[C@@H]([C@H](O)[C@@]([H])(C3=C(O)C=C(O)C4=C3O[C@@H]([C@H](O)C4)C3=CC(O)=C(O)C=C3)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1" ...
"PHUB000283" "Procyanidin trimer C2" 1 0 866.2058143840 "C45H38O18" "O[C@H]1CC2=C(O)C=C(O)C([C@H]3[C@H](O)[C@H](OC4=C([C@H]5[C@H](O)[C@H](OC6=CC(O)=CC(O)=C56)C5=CC(O)=C(O)C=C5)C(O)=CC(O)=C34)C3=CC(O)=C(O)C=C3)=C2O[C@@H]1C1=CC(O)=C(O)C=C1" "MOJZMWJRUK...
"PHUB000284" "Prodelphinidin dimer B3" 1 0 594.1373408970 "C30H26O13" "O[C@H]1CC2=C(O)C=C(O)C([C@H]3[C@H](O)[C@H](OC4=CC(O)=CC(O)=C34)C3=CC(O)=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1" "ZYDDITZPGFXQSD-BPWZFFQGNA-N"
"PHUB000285" "Theaflavin" 1 0 564.1267762130 "C29H24O12" "O[C@H]1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(CC1O)C(O)=CC(O)=C3)C=C(O)C=C2O" "IPMYMEWFZKHGAX-HFJQIFDKSA-N"
"PHUB000286" "Theaflavin 3,3'-O-digallate" 1 0 868.1486934300 "C43H32O20" "OC1=CC2=C(C[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O2)C2=CC(O)=C(O)C3=C2C=C(C=C(O)C3=O)C2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1" "ZEASWHWETFMWCV-YGVLWAIQNA-N"
"PHUB000287" "Theaflavin 3'-O-gallate" 1 0 716.1377348220 "C36H28O16" "O[C@@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC2=C(C(O)=C(O)C=C2C2OC3=C(C[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(=O)C(O)=C1" "GPLOTACQBREROW-YJERMJIQNA-N"
"PHUB000288" "Theaflavin 3-O-gallate" 1 0 716.1377348220 "C36H28O16" "O[C@H]1CC2=C(OC1C1=CC(O)=C(O)C3=C1C=C(C=C(O)C3=O)C1OC3=C(C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O" "KMJPKUVSXFVQGZ-AAAVWHKFSA-N"
"PHUB000289" "Theasinensin A" 1 0 914.1541727350 "C44H34O22" "OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)[C@H]2OC3=C(C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)=C1" "YUULFXAQUWEYNP-GXAWFILRS...
"PHUB000290" "2,3-Dihydroxybenzoic acid" 1 0 154.0266086730 "C7H6O4" "OC(=O)C1=C(O)C(O)=CC=C1" "GLDQAMYCGOIJDV-UHFFFAOYSA-N"
"PHUB000291" "2,4-Dihydroxybenzoic acid" 1 0 154.0266086730 "C7H6O4" "OC(=O)C1=C(O)C=C(O)C=C1" "UIAFKZKHHVMJGS-UHFFFAOYSA-N"
"PHUB000292" "2,6-Dihydroxybenzoic acid" 1 0 154.0266086730 "C7H6O4" "OC(=O)C1=C(O)C=CC=C1O" "AKEUNCKRJATALU-UHFFFAOYSA-N"
"PHUB000293" "3,5-Dihydroxybenzoic acid" 1 0 154.0266086730 "C7H6O4" "OC(=O)C1=CC(O)=CC(O)=C1" "UYEMGAFJOZZIFP-UHFFFAOYSA-N"
"PHUB000294" "3-Hydroxybenzoic acid" 0 1 138.0316940530 "C7H6O3" "OC(=O)C1=CC(O)=CC=C1" "IJFXRHURBJZNAO-UHFFFAOYSA-N"
"PHUB000295" "4-Hydroxybenzoic acid" 1 1 138.0316940530 "C7H6O3" "OC(=O)C1=CC=C(O)C=C1" "FJKROLUGYXJWQN-UHFFFAOYSA-N"
"PHUB000296" "4-Hydroxybenzoic acid 4-O-glucoside" 1 0 300.0845174750 "C13H16O8" "OCC1OC(OC2=CC=C(C=C2)C(O)=O)C(O)C(O)C1O" "XSSDYIMYZONMBL-UHFFFAOYNA-N"
"PHUB000297" "Benzoic acid" 1 1 122.0367794330 "C7H6O2" "OC(=O)C1=CC=CC=C1" "WPYMKLBDIGXBTP-UHFFFAOYSA-N"
"PHUB000298" "Ellagic acid" 1 1 302.0062671530 "C14H6O8" "OC1=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2" "AFSDNFLWKVMVRB-UHFFFAOYSA-N"
"PHUB000299" "Ellagic acid acetyl-arabinoside" 1 0 476.0590905750 "C21H16O13" "CC(=O)O[C@H]1CO[C@@H](OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@H](O)[C@@H]1O" "HRUPKKAITRRGMV-XEUURLQDSA-N"
"PHUB000300" "Ellagic acid acetyl-xyloside" 1 0 476.0590905750 "C21H16O13" "[H][C@]1(CO[C@@]([H])(OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@]([H])(O)[C@@]1([H])O)OC(C)=O" "HRUPKKAITRRGMV-ZMMKYTMGSA-N"
"PHUB000301" "Ellagic acid arabinoside" 1 0 434.0485258910 "C19H14O12" "O[C@H]1CO[C@@H](OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@H](O)[C@@H]1O" "KNURQRIPZJJYQO-FYZLSVPNSA-N"
"PHUB000302" "Ellagic acid glucoside" 1 0 464.0590905750 "C20H16O13" "OC[C@H]1O[C@@H](OC2=CC3=C4C(OC(=O)C5=CC(O)=C(O)C(OC3=O)=C45)=C2O)[C@H](O)[C@@H](O)[C@H]1O" "DOPSJTNYZLQUNU-XQKIPRNGSA-N"
"PHUB000303" "Gallic acid" 1 0 170.0215232930 "C7H6O5" "OC(=O)C1=CC(O)=C(O)C(O)=C1" "LNTHITQWFMADLM-UHFFFAOYSA-N"
"PHUB000304" "Digallic acid" 1 0 322.0324819020 "C14H10O9" "OC(=O)C1=CC(O)=C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1" "COVFEVWNJUOYRL-UHFFFAOYSA-N"
"PHUB000305" "Gallic acid 4-O-glucoside" 1 0 332.0743467150 "C13H16O10" "[H][C@]1(CO)O[C@@]([H])(OC2=C(O)C=C(C=C2O)C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O" "YPSNWSNUXIIKHO-YANYRWCTSA-N"
"PHUB000306" "Gallic acid ethyl ester" 1 0 198.0528234220 "C9H10O5" "CCOC(=O)C1=CC(O)=C(O)C(O)=C1" "VFPFQHQNJCMNBZ-UHFFFAOYSA-N"
"PHUB000307" "Galloyl glucose" 1 0 332.0743467150 "C13H16O10" "CO[C@H]1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O" "KGHSLXLLBHRMML-PHSPRSPYSA-N"
"PHUB000308" "Gentisic acid" 1 0 154.0266086730 "C7H6O4" "OC(=O)C1=C(O)C=CC(O)=C1" "WXTMDXOMEHJXQO-UHFFFAOYSA-N"
"PHUB000309" "Guaiacol" 1 0 124.0524294980 "C7H8O2" "COC1=C(O)C=CC=C1" "LHGVFZTZFXWLCP-UHFFFAOYSA-N"
"PHUB000310" "Protocatechuic acid" 1 1 154.0266086730 "C7H6O4" "OC(=O)C1=CC(O)=C(O)C=C1" "YQUVCSBJEUQKSH-UHFFFAOYSA-N"
"PHUB000311" "Protocatechuic acid 4-O-glucoside" 1 0 316.0794320950 "C13H16O9" "OCC1OC(OC2=C(O)C=C(C=C2)C(O)=O)C(O)C(O)C1O" "HFFREILXLCWCQH-UHFFFAOYNA-N"
"PHUB000312" "Salicylic acid" 1 0 138.0316940530 "C7H6O3" "OC(=O)C1=CC=CC=C1O" "YGSDEFSMJLZEOE-UHFFFAOYSA-N"
"PHUB000313" "Syringic acid" 1 1 198.0528234220 "C9H10O5" "COC1=CC(=CC(OC)=C1O)C(O)=O" "JMSVCTWVEWCHDZ-UHFFFAOYSA-N"
"PHUB000314" "Theogallin" 1 0 344.0743467150 "C14H16O10" "O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H]1O)C(O)=O" "LDPLFHGGZNSKDS-FTBFGRRBSA-N"
"PHUB000315" "Valoneic acid dilactone" 1 0 470.0121403820 "C21H10O13" "OC(=O)C1=C(OC2=C(O)C3=C4C(=C2)C(=O)OC2=C(O)C(O)=CC(C(=O)O3)=C42)C(O)=C(O)C(O)=C1" "BPAOAXAAABIQKR-UHFFFAOYSA-N"
"PHUB000316" "Vanillic acid" 1 1 168.0422587380 "C8H8O4" "COC1=C(O)C=CC(=C1)C(O)=O" "WKOLLVMJNQIZCI-UHFFFAOYSA-N"
"PHUB000317" "Viniferin (delta-)" 1 0 454.1416384280 "C28H22O6" "[H][C@@]1(OC2=C(C=C(\\C=C\\C3=CC(O)=CC(O)=C3)C=C2)[C@]1([H])C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1" "LILPTCHQLRKZNG-LPGNHZEISA-N"
"PHUB000318" "Viniferin (Epsilon-)" 1 0 454.1416384280 "C28H22O6" "OC1=CC=C(\\C=C\\C2=C3[C@H]([C@@H](OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1" "FQWLMRXWKZGLFI-YVYUXZJTSA-N"
"PHUB000319" "Pallidol" 1 0 454.1416384280 "C28H22O6" "[H][C@]12[C@@H](C3=C(O)C=C(O)C=C3[C@@]1([H])[C@@H](C1=C(O)C=C(O)C=C21)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1" "YNVJOQCPHWKWSO-ZBVBGGFBSA-N"
"PHUB000320" "Piceatannol" 1 1 244.0735588660 "C14H12O4" "OC1=CC(\\C=C\\C2=CC(O)=C(O)C=C2)=CC(O)=C1" "CDRPUGZCRXZLFL-OWOJBTEDSA-N"
"PHUB000321" "Piceatannol 3-O-glucoside" 1 0 406.1263822880 "C20H22O9" "OC[C@H]1O[C@@H](OC2=CC(\\C=C\\C3=CC(O)=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O" "PERPNFLGJXUDDW-CUYWLFDKSA-N"
"PHUB000322" "Pinosylvin" 1 0 212.0837296260 "C14H12O2" "OC1=CC(\\C=C\\C2=CC=CC=C2)=CC(O)=C1" "YCVPRTHEGLPYPB-VOTSOKGWSA-N"
"PHUB000323" "Pterostilbene" 1 0 256.1099443750 "C16H16O3" "COC1=CC(\\C=C\\C2=CC=C(O)C=C2)=CC(OC)=C1" "VLEUZFDZJKSGMX-ONEGZZNKSA-N"
"PHUB000324" "Resveratrol (trans-)" 1 1 228.0786442460 "C14H12O3" "OC1=CC=C(\\C=C\\C2=CC(O)=CC(O)=C2)C=C1" "LUKBXSAWLPMMSZ-OWOJBTEDSA-N"
"PHUB000325" "Piceid (trans-)" 1 1 390.1314676680 "C20H22O8" "OC[C@H]1O[C@@H](OC2=CC(O)=CC(\\C=C\\C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O" "HSTZMXCBWJGKHG-CUYWLFDKSA-N"
"PHUB000326" "Resveratrol 5-O-glucoside" 1 0 390.1314676680 "C20H22O8" "OC[C@H]1O[C@@H](OC2=CC(O)=CC(\\C=C\\C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O" "HSTZMXCBWJGKHG-CUYWLFDKSA-N"
"PHUB000327" "Rhapontigenin" 1 1 258.0892089310 "C15H14O4" "[H]\\C(=C(\\[H])C1=CC(O)=CC(O)=C1)C1=CC(O)=C(OC)C=C1" "PHMHDRYYFAYWEG-NSCUHMNNSA-N"
"PHUB000328" "Isorhapontigenin" 1 1 258.0892089310 "C15H14O4" "COC1=C(O)C=CC(\\C=C\\C2=CC(O)=CC(O)=C2)=C1" "ANNNBEZJTNCXHY-NSCUHMNNSA-N"
"PHUB000329" "Viniferin 3',5'-diglucoside (Epsilon-)" 1 0 778.2472852720 "C40H42O16" "OCC1OC(OC2=CC(=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C2C(OC3=CC(O)=CC(\\C=C\\C4=CC=C(O)C=C4)=C23)C2=CC=C(O)C=C2)C(O)C(O)C1O" "RPVPDEHWWUFGBW-DAFODLJHNA-N"
"PHUB000330" "Pallidol 3-O-glucoside" 1 0 616.1944618500 "C34H32O11" "[H][C@]12[C@@H](C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3[C@@]1([H])[C@@H](C1=C(O)C=C(O)C=C21)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1" "LVYZAJNLNYSPIX-ARVGUIPYSA-N"
"PHUB000331" "Pallidol 3, 3''-diglucoside" 1 0 778.2472852720 "C40H42O16" "[H][C@]12[C@@H](C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3[C@@]1([H])[C@@H](C1=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C21)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1" "BYOGHJOVDNNJNN-OGXFPDPYSA-N"
"PHUB000332" "2,4,6-Trihydroxyphenanthrene 2-O-glucoside" 1 0 388.1158176040 "C20H20O8" "OCC1OC(OC2=CC(O)=C3C(C=CC4=CC=C(O)C=C34)=C2)C(O)C(O)C1O" "OLRKGPYAYTYJGF-UHFFFAOYNA-N"
"PHUB000333" "Oxyresveratrol" 1 1 244.0735588660 "C14H12O4" "OC1=CC(O)=C(\\C=C\\C2=CC(O)=CC(O)=C2)C=C1" "PDHAOJSHSJQANO-OWOJBTEDSA-N"
"PHUB000334" "Piceid (cis-)" 1 1 390.1314676680 "C20H22O8" "[H]\\C(=C(/[H])C1=CC(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)=CC(O)=C1)C1=CC=C(O)C=C1" "HSTZMXCBWJGKHG-MWQIQHPGSA-N"
"PHUB000335" "Resveratrol (cis-)" 1 1 228.0786442460 "C14H12O3" "[H]\\C(=C(/[H])C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1" "LUKBXSAWLPMMSZ-UPHRSURJSA-N"
"PHUB000336" "Oxyresveratrol (cis-)" 1 0 244.0735588660 "C14H12O4" "[H]\\C(=C(/[H])C1=CC=C(O)C=C1O)C1=CC(O)=CC(O)=C1" "PDHAOJSHSJQANO-UPHRSURJSA-N"
"PHUB000337" "Piceatannol (cis-)" 1 0 244.0735588660 "C14H12O4" "[H]\\C(=C(/[H])C1=CC(O)=CC(O)=C1)C1=CC=C(O)C(O)=C1" "CDRPUGZCRXZLFL-UPHRSURJSA-N"
"PHUB000338" "Viniferin (cis-Epsilon-)" 1 0 454.1416384280 "C28H22O6" "OC1=CC=C(\\C=C/C2=C3[C@H]([C@@H](OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1" "FQWLMRXWKZGLFI-HQAJZZHBSA-N"
"PHUB000339" "Resveratrol 4'-glucoside" 1 0 390.1314676680 "C20H22O8" "OC[C@H]1O[C@@H](OC2=CC=C(\\C=C\\C3=CC(O)=CC(O)=C3)C=C2)C(O)[C@@H](O)C1O" "RUOKEYJFAJITAG-QBPIKYQOSA-N"
"PHUB000340" "Viniferin-alpha" 1 0 678.1889825460 "C42H30O9" "[H][C@]12[C@@H](OC3=C1C(=CC(O)=C3)[C@]1([H])[C@H](OC3=C1C(=CC(O)=C3)[C@@]1([H])[C@@H](OC3=C1C2=CC(O)=C3)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1" "KUTVNHOAKHJJFL-YVHWEYFBNA-N"
"PHUB000341" "Parthenocissin A" 1 0 454.1416384280 "C28H22O6" "OC1=CC=C(\\C=C2\\[C@H]([C@@H](C3=C2C=C(O)C=C3O)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1" "BIQMSWPBPAKGSE-RVMRZQENSA-N"
"PHUB000342" "Miyabenol C" 1 0 680.2046326100 "C42H32O9" "OC1=CC=C(\\C=C\\C2=C3[C@@H]([C@H](OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1" "RKFYYCKIHVEWHX-ZSIDMBOMSA-N"
"PHUB000343" "Antheraxanthin" 1 0 584.4229456630 "C40H56O3" "C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" "OFNSUWBAQRCHAV-YROYAVGENA-N"
"PHUB000344" "Astaxanthin" 1 0 596.3865601540 "C40H52O4" "C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C" "MQZIGYBFDRPAKN-IDLFNPRFNA-N"
"PHUB000345" "Canthaxanthin" 1 0 564.3967309140 "C40H52O2" "C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)C(=O)CCC1(C)C" "FDSDTBUPSURDBL-DKLMTRRASA-N"
"PHUB000346" "Capsanthin" 1 0 584.4229456630 "C40H56O3" "C\\C(\\C=C\\C=C(/C)\\C=C\\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" "VYIRVAXUEZSDNC-FCAIEIKONA-N"
"PHUB000347" "Capsorubin" 1 0 600.4178602830 "C40H56O4" "C\\C(\\C=C\\C=C(/C)\\C=C\\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C" "GVOIABOMXKDDGU-YUURSNASSA-N"
"PHUB000348" "Carotene 5,6-epoxide (beta-)" 1 0 552.4331164230 "C40H56O" "C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C12OC1(C)CCCC2(C)C" "RVCRIPILOFSMFG-WWSVUWEKNA-N"
"PHUB000349" "Carotene-alpha" 1 0 536.4382017920 "C40H56" "C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C)/C=C/C=C(\\C)/C=C/[C@H]1C(C)=CCCC1(C)C" "ANVAOWXLWRTKGA-BYORDMDQNA-N"
"PHUB000350" "Carotene-beta" 1 0 536.4382018030 "C40H56" "C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)CCCC1(C)C" "OENHQHLEOONYIE-JLTXGRSLSA-N"
"PHUB000351" "Carotene-gamma" 1 0 536.4382018030 "C40H56" "CC(C)=CCC\\C(C)=C\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C" "HRQKOYFGHJYEFS-BXOLYSJBSA-N"
"PHUB000352" "Carotene-zeta" 1 0 540.4695019320 "C40H60" "[H]\\C(CC\\C(C)=C(/[H])\\C(\\[H])=C(/[H])\\C(\\C)=C(/[H])\\C(\\[H])=C(/[H])\\C(\\[H])=C(/C)\\C(\\[H])=C(/[H])\\C(\\[H])=C(/C)CC\\C([H])=C(/C)CCC=C(C)C)=C(\\C)CCC=C(C)C" "BIWLELKAFXRPDE-WTXAYMO...
"PHUB000353" "Crocetin" 1 0 328.1674592530 "C20H24O4" "C\\C(\\C=C\\C=C(/C)C(O)=O)=C/C=C/C=C(\\C)/C=C/C=C(\\C)C(O)=O" "PANKHBYNKQNAHN-MQQNZMFNSA-N"
"PHUB000354" "Crocin" 1 0 976.3787529410 "C44H64O24" "C\\C(\\C=C\\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\\C)/C=C/C=C(\\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H...
"PHUB000355" "Cryptoxanthin-alpha" 1 0 552.4331164230 "C40H56O" "C\\C(\\C=C\\C=C(/C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)CCCC1(C)C" "ORAKUVXRZWMARG-MQFXLHLCNA-N"
"PHUB000356" "Cryptoxanthin-beta" 1 0 552.4331164230 "C40H56O" "C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" "DMASLKHVQRHNES-XTASNMHZNA-N"
"PHUB000357" "Echinenone" 1 0 550.4174663590 "C40H54O" "C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)C(=O)CCC1(C)C" "QXNWZXMBUKUYMD-QQGJMDNJSA-N"
"PHUB000358" "Flavoxanthin" 1 0 584.4229456630 "C40H56O3" "C\\C(\\C=C\\C=C(/C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)[C@@H]1O[C@]2(C)C[C@@H](O)CC(C)(C)C2=C1" "JRHJXXLCNATYLS-NGZWBNMCSA-N"
"PHUB000359" "Fucoxanthin" 1 0 658.4233395880 "C42H58O6" "[H]C(=[C@@]=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O)C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" "SJWWTRQNNRNTPU-SXULMYFXNA-N"
"PHUB000360" "Lactucaxanthin" 1 0 568.4280310430 "C40H56O2" "C\\C(\\C=C\\C=C(/C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C" "BIPAHAFBQLWRMC-WXECVRDKNA-N"
"PHUB000361" "Lutein" 1 0 568.4280310430 "C40H56O2" "C\\C(\\C=C\\C=C(/C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" "KBPHJBAIARWVSC-MMZBKWJPNA-N"
"PHUB000362" "Lutein 5,6-epoxide" 1 0 584.4229456630 "C40H56O3" "C\\C(\\C=C\\C=C(/C)\\C=C\\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" "DYUUPIKEWLHQGQ-KNIRGMIANA-N"
"PHUB000363" "Lycopene" 1 0 536.4382018030 "C40H56" "CC(C)=CCC\\C(C)=C\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)CCC=C(C)C" "OAIJSZIZWZSQBC-GYZMGTAESA-N"
"PHUB000364" "Lycoxanthin" 1 0 552.4331164230 "C40H56O" "CC(C)=CCC\\C(C)=C\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)CC\\C=C(/C)CO" "IFTRFNLCKUZSNG-SFEKFZNLSA-N"
"PHUB000365" "Mutatochrome" 1 0 552.4331164230 "C40H56O" "C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)C1OC2(C)CCCC(C)(C)C2=C1" "GFPJSSAOISEBQL-FZKBJVJCNA-N"
"PHUB000366" "Neoxanthin" 1 0 600.4178602800 "C40H56O4" "O[C@@H]1C[C@@]2(C)O[C@@]2(\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)C=[C@]=C2C(C)(C)C[C@H](O)C[C@@]2(C)O)C(C)(C)C1" "PGYAYSRVSAJXTE-RTWHBVBZNA-N"
"PHUB000367" "Physalien" 1 0 1044.8873622150 "C72H116O4" "CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C2=C(C)C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1" "XACHQDDXHDTRLX-XLVVAOPESA-N"
"PHUB000368" "Rubixanthin" 1 0 552.4331164230 "C40H56O" "CC(C)=CCC\\C(C)=C\\C=C\\C(\\C)=C\\C=C\\C(\\C)=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C" "ABTRFGSPYXCGMR-KZLGKGLPNA-N"
"PHUB000369" "Violaxanthin" 1 0 600.4178602830 "C40H56O4" "C\\C(\\C=C\\C=C(/C)\\C=C\\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C" "SZCBXWMUOPQSOX-QBPHOBMCNA-N"
"PHUB000370" "Zeaxanthin" 1 0 568.4280310430 "C40H56O2" "C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C" "JKQXZKUSFCKOGQ-FXIIOSPMNA-N"
"PHUB000371" "6-Geranylnaringenin" 1 0 408.1936740020 "C25H28O5" "CC(C)=CCC\\C(C)=C\\CC1=C(O)C2=C(OC(CC2=O)C2=CC=C(O)C=C2)C=C1O" "XYIQIBWIEGCVQY-FRKPEAEDSA-N"
"PHUB000372" "6-Prenylnaringenin" 1 1 340.1310737440 "C20H20O5" "CC(C)=CCC1=C(O)C=C2OC(CC(=O)C2=C1O)C1=CC=C(O)C=C1" "YHWNASRGLKJRJJ-UHFFFAOYSA-N"
"PHUB000373" "8-Prenylnaringenin" 1 1 340.1310737440 "C20H20O5" "CC(C)=CCC1=C2O[C@@H](CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1" "LPEPZZAVFJPLNZ-UHFFFAOYNA-N"
"PHUB000374" "6,8-Diprenylnaringenin" 1 0 408.1936740020 "C25H28O5" "CC(C)=CCC1=C(O)C2=C(OC(CC2=O)C2=CC=C(O)C=C2)C(CC=C(C)C)=C1O" "HCNLDGTUMBOHKT-UHFFFAOYSA-N"
"PHUB000375" "Betagarin" 1 0 328.0946882350 "C18H16O6" "COC1=CC=CC=C1[C@@H]1CC(=O)C2=C(OC)C3=C(OCO3)C=C2O1" "IHPVFYLOGNNZLA-ZDUSSCGKSA-N"
"PHUB000376" "Didymin" 1 0 594.1948557750 "C28H34O14" "COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1" "RMCRQBAILCLJGU-SMCKTMTRSA-N"
"PHUB000377" "Eriocitrin" 1 0 596.1741203300 "C27H32O15" "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" "OMQADRGFMLGFJF-GDRLQRQZSA-N"
"PHUB000378" "Eriodictyol" 1 1 288.0633881060 "C15H12O6" "OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC(O)=C(O)C=C1" "SBHXYTNGIZCORC-UHFFFAOYSA-N"
"PHUB000379" "Eriodictyol 7-O-glucoside" 1 0 450.1162115280 "C21H22O11" "OC[C@H]1O[C@H](OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O" "RAFHNDRXYHOLSH-MMQMLBMASA-N"
"PHUB000380" "Hesperetin" 1 1 302.0790381710 "C16H14O6" "COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1" "AIONOLUJZLIMTK-UHFFFAOYSA-N"
"PHUB000381" "Hesperidin" 1 0 610.1897703950 "C28H34O15" "COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1" "QUQPHWDTPGMPEX-LLHRBZKSSA-N"
"PHUB000382" "Isosakuranetin" 1 0 286.0841235510 "C16H14O5" "COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1" "HMUJXQRRKBLVOO-UHFFFAOYSA-N"
"PHUB000383" "Isosakuranin" 1 0 448.1369469730 "C22H24O10" "COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)C(O)[C@@H](O)[C@H]3O)C=C2O1" "KEEWIHDTSNESJZ-NKGQIIMOSA-N"
"PHUB000384" "Isoxanthohumol" 1 1 354.1467238080 "C21H22O5" "COC1=C2C(=O)CC(OC2=C(CC=C(C)C)C(O)=C1)C1=CC=C(O)C=C1" "YKGCBLWILMDSAV-UHFFFAOYNA-N"
"PHUB000385" "Liquiritin" 1 0 418.1263822880 "C21H22O9" "OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]1O" "DEMKZLAVQYISIA-UZQFATADSA-N"
"PHUB000386" "Liquiritigenin" 1 0 256.0735588660 "C15H12O4" "OC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2" "FURUXTVZLHCCNA-UHFFFAOYSA-N"
"PHUB000387" "Naringenin" 1 0 272.0684734860 "C15H12O5" "OC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O)C=C2O1" "FTVWIRXFELQLPI-UHFFFAOYSA-N"
"PHUB000388" "Prunin" 1 0 434.1212969080 "C21H22O10" "OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O" "DLIKSSGEMUFQOK-RGHIGTIISA-N"
"PHUB000389" "Naringin" 1 0 580.1792057100 "C27H32O14" "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O" "DFPMSGMNTNDNHN-JJLSSNRUSA-N"
"PHUB000390" "Naringenin 4'-O-glucoside" 1 0 434.1212969080 "C21H22O10" "OCC1OC(OC2=CC=C(C=C2)C2CC(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O" "KSDSYIXRWHRPMN-UHFFFAOYNA-N"
"PHUB000391" "Naringin 6'-malonate" 1 0 666.1795996350 "C30H34O17" "CC1OC(OC2C(O)C(O)C(COC(=O)CC(O)=O)OC2OC2=CC3=C(C(=O)CC(O3)C3=CC=C(O)C=C3)C(O)=C2)C(O)C(O)C1O" "YCOQCRMFNLZUCL-UHFFFAOYNA-N"
"PHUB000392" "Narirutin" 1 0 580.1792057100 "C27H32O14" "C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O" "HXTFHSYLYXVTHC-TUURGLJWSA-N"
"PHUB000393" "Narirutin 4'-O-glucoside" 1 0 742.2320291320 "C33H42O19" "CC1OC(OCC2OC(OC3=CC4=C(C(=O)CC(O4)C4=CC=C(OC5OC(CO)C(O)C(O)C5O)C=C4)C(O)=C3)C(O)C(O)C2O)C(O)C(O)C1O" "KQUWJUNIYQVHCG-UHFFFAOYNA-N"
"PHUB000394" "Neoeriocitrin" 1 0 596.1741203300 "C27H32O15" "C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O" "OBKKEZLIABHSGY-BEDUMGIKSA-N"
"PHUB000395" "Neohesperidin" 1 0 610.1897703950 "C28H34O15" "COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1" "ARGKVCXINMKCAZ-NXNSLOOGSA-N"
"PHUB000396" "Pinocembrin" 1 0 256.0735588660 "C15H12O4" "OC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=CC=C1" "URFCJEUYXNAHFI-UHFFFAOYSA-N"
"PHUB000397" "Poncirin" 1 0 594.1948557750 "C28H34O14" "COC1=CC=C(C=C1)C1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1" "NLAWPKPYBMEWIR-YZOWQMJMSA-N"
"PHUB000398" "Sakuranetin" 1 0 286.0841235510 "C16H14O5" "COC1=CC(O)=C2C(=O)CC(OC2=C1)C1=CC=C(O)C=C1" "DJOJDHGQRNZXQQ-UHFFFAOYNA-N"
"PHUB000399" "Butin" 1 0 272.0684734860 "C15H12O5" "OC1=CC2=C(C=C1)C(=O)CC(O2)C1=CC(O)=C(O)C=C1" "MJBPUQUGJNAPAZ-UHFFFAOYSA-N"
"PHUB000400" "Garbanzol" 1 0 272.0684734860 "C15H12O5" "O[C@@H]1C(OC2=C(C=CC(O)=C2)C1=O)C1=CC=C(O)C=C1" "VRTGGIJPIYOHGT-MLCCFXAWSA-N"
"PHUB000401" "Glabranin" 1 0 324.1361591240 "C20H20O4" "CC(C)=CCC1=C2OC(CC(=O)C2=C(O)C=C1O)C1=CC=CC=C1" "DAWSYIQAGQMLFS-UHFFFAOYSA-N"
"PHUB000402" "Eriodictyol-6-C-glucoside" 1 0 450.1162115280 "C21H22O11" "OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(CC2=O)C2=CC(O)=C(O)C=C2)C=C1O" "FNJRUYGFVNGXTL-UHFFFAOYSA-N"
"PHUB000403" "Eriodictyol-8-C-glucoside" 1 0 450.1162115280 "C21H22O11" "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(CC2=O)C1=CC=C(O)C(O)=C1" "CMVYWFJFAHQVQP-IBZHIJLENA-N"
"PHUB000404" "Betalamic acid" 1 0 211.0480723940 "C9H9NO5" "[H]OC(=O)[C@@H]1C\\C(C=C(N1[H])C(=O)O[H])=C(\\[H])C([H])=O" "YQDKULBMDMPFLH-WCBQASKLNA-N"
"PHUB000405" "Betanin" 1 0 550.1434889050 "C24H26N2O13" "OC[C@H]1O[C@@H](OC2=CC3=C(C=C2O)\\[N+](=C\\C=C2/C[C@H](NC(=C2)C(O)=O)C(O)=O)[C@@H](C3)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O" "DHHFDKNIEVKVKS-UNSUZFPCNA-N"
"PHUB000406" "Isobetanin" 1 0 550.1434889280 "C24H26N2O13" "OC[C@H]1O[C@@H](OC2=C(O)C=C3C(C[C@@H](C([O-])=O)\\[N+]3=C/C=C3\\C[C@@H](NC(=C3)C(O)=O)C(O)=O)=C2)[C@H](O)[C@@H](O)[C@@H]1O" "DHHFDKNIEVKVKS-RYGANQNKSA-N"
"PHUB000407" "Betanidin" 1 0 388.0906654830 "C18H16N2O8" "OC(=O)[C@H]1C\\C(=C\\C=[N+]2\\[C@H](CC3=C2C=C(O)C(O)=C3)C([O-])=O)C=C(N1)C(O)=O" "XHJKHSXHWJCBLX-UHFFFAOYNA-L"
( run in 5.310 seconds using v1.01-cache-2.11-cpan-b16cb0d3907 )