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CHEBI:168306 - 13'-Carboxy-gamma-tocopherol

ChEBI IDCHEBI:168306
ChEBI Name13'-Carboxy-gamma-tocopherol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H46O4
Net Charge0
Average Mass446.672
Monoisotopic Mass446.33961
SMILESCc1c(O)cc2c(c1C)O[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C(=O)O)CC2
InChIInChI=1S/C28H46O4/c1-19(12-8-14-21(3)27(30)31)10-7-11-20(2)13-9-16-28(6)17-15-24-18-25(29)22(4)23(5)26(24)32-28/h18-21,29H,7-17H2,1-6H3,(H,30,31)/t19-,20+,21?,28-/m1/s1
InChIKeyWPZHQZIUOXUCOK-PXUFRVCMSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Chemical Role:
antioxidant  A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides.
ChEBI Ontology
Outgoing Relation(s)
13'-Carboxy-gamma-tocopherol (CHEBI:168306) is a tocopherol (CHEBI:27013)
IUPAC Name 
(6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid
Manual XrefsDatabases
HMDB0012557HMDB
35032540ChemSpider