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13'-carboxy-alpha-tocotrienol

PropertiesImage
MNX_IDMNXM33314 Image of MNXM33314
referencechebi:139535
formulaC29H42O4
global charge0
mol weight454.651
InChIKeyCBMCFKYSTHHHCC-QZDMETRGSA-N
InChIInChI=1S/C29H42O4/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/h11,14-15,30H,8-10,12-13,16-18H2,1-7H3,(H,31,32)/b19-11-,20-14-,21-15+/t29-/m1/s1
SMILESCC1=C(C)C2=C(CC[C@@](C)(CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)C(=O)O)O2)C(C)=C1O
MNX internals
InChI (mnx)InChI=1/C29H42O4/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/h11,14-15,30H,8-10,12-13,16-18H2,1-7H3,(H,31,32)/b19-11-,20-14-,21-15+/t29-/m1/s1 Image of MNXM33314
SMILES (mnx)[CH3:1]/[C:19](=[CH:11]/[CH2:8][CH2:12]/[C:20]([CH3:2])=[CH:14]\[CH2:10][CH2:17][C@:29]1([CH3:7])[CH2:18][CH2:16][C:25]2=[C:24]([CH3:6])[C:26]([OH:30])=[C:22]([CH3:4])[C:23]([CH3:5])=[C:27]2[O:33]1)[CH2:13][CH2:9]/[CH:15]=[C:21](\[CH3:3])[C:28](=[O:31])[OH:32]
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:139535
chebi:139535
CBMCFKYSTHHHCC-QZDMETRGSA-N 		13'-carboxy-alpha-tocotrienol
(2E,6Z,10Z)-13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid
hmdb:HMDB0012556
CBMCFKYSTHHHCC-QZDMETRGSA-N 		13'-Carboxy-alpha-tocotrienol
(2E,6Z,10Z)-13-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoate
(2E,6Z,10Z)-13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid
(2E,6Z,10Z)-13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid
13'-Carboxy-a-tocotrienol
13aaTE

bigg.metabolite:CE7145
biggM:CE7145
CBMCFKYSTHHHCC-QZDMETRGSA-M 		13'-carboxy-alpha-tocotrienol

vmhM:CE7145
vmhmetabolite:CE7145
CBMCFKYSTHHHCC-QZDMETRGSA-M 		13-carboxy-alpha-tocotrienol

hmdb:HMDB12556
biggM:M_CE7145
vmhM:M_CE7145 		secondary/obsolete/fantasy identifier