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metabolomics-references/PhytoHUB__v1_4.tsv  view on Meta::CPAN

"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"