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13'-Carboxy-gamma-tocopherol

PropertiesImage
MNX_IDMNXM33315 Image of MNXM33315
referencechebi:168306
formulaC28H46O4
global charge0
mol weight446.672
InChIKeyWPZHQZIUOXUCOK-PXUFRVCMSA-N
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
SMILESCC1=C(C)C2=C(C=C1O)CC[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C(=O)O)O2
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM33315
SMILES (mnx)[CH3:1][C@H:19]([CH2:10][CH2:7][CH2:11][C@H:20]([CH3:2])[CH2:13][CH2:9][CH2:16][C@:28]1([CH3:6])[CH2:17][CH2:15][C:24]2=[CH:18][C:25]([OH:29])=[C:22]([CH3:4])[C:23]([CH3:5])=[C:26]2[O:32]1)[CH2:12][CH2:8][CH2:14][CH:21]([CH3:3])[C:27](=[O:30])[OH:31]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:168306
chebi:168306
WPZHQZIUOXUCOK-PXUFRVCMSA-N 		13'-Carboxy-gamma-tocopherol
(6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltridecanoic acid
hmdb:HMDB0012557
WPZHQZIUOXUCOK-PXUFRVCMSA-N 		13'-Carboxy-gamma-tocopherol
(6R,10S)-13-[(2R)-6-Hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltridecanoate
(6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-2,6,10-trimethyltridecanoic acid
(6R,10S)-13-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltridecanoic acid
13'-Carboxy-g-tocopherol

bigg.metabolite:CE4898
biggM:CE4898
WPZHQZIUOXUCOK-PXUFRVCMSA-M 		13'-carboxy-gama-tocopherol

vmhM:CE4898
vmhmetabolite:CE4898
WPZHQZIUOXUCOK-PXUFRVCMSA-M 		13-carboxy-gama-tocopherol

hmdb:HMDB12557
biggM:M_CE4898
vmhM:M_CE4898 		secondary/obsolete/fantasy identifier