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13'-carboxy-alpha-tocopherol

Properties

Image

Occurences in reactions

MNX_ID

MNXM33313

	#reac
in my sandbox	0
in MNXref (generic)	1
in models (compartimentalized)	2

formula

C₂₉H₄₈O₄

charge

mass

460.35526

reference

chebi:145207

InChIKey

NJIUWSABAIXPGI-AXTKCOKSSA-N

InChI

InChI=1S/C29H48O4/c1-19(13-9-15-21(3)28(31)32)11-8-12-20(2)14-10-17-29(7)18-16-25-24(6)26(30)22(4)23(5)27(25)33-29/h19-21,30H,8-18H2,1-7H3,(H,31,32)/t19-,20+,21?,29+/m1/s1

SMILES

Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C(=O)O)O2

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
bigg.metabolite:CE5843 biggM:CE5843 CHEBI:145207 chebi:145207	13'-carboxy-alpha-tocopherol
hmdb:HMDB0012555	13'-Carboxy-alpha-tocopherol (6R,10S)-13-[(2S)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltridecanoate (6R,10S)-13-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-2,6,10-trimethyltridecanoic acid (6R,10S)-13-[(2S)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltridecanoic acid 13'-Carboxy-a-tocopherol
hmdb:HMDB12555 biggM:M_CE5843	secondary/obsolete/fantasy identifier