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13'-carboxy-alpha-tocopherol

PropertiesImage
MNX_IDMNXM33313 Image of MNXM33313
referencechebi:145207
formulaC29H48O4
global charge0
mol weight460.699
InChIKeyNJIUWSABAIXPGI-AXTKCOKSSA-N
InChIInChI=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
SMILESCC1=C(C)C2=C(CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C(=O)O)O2)C(C)=C1O
MNX internals
InChI (mnx)InChI=1/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 Image of MNXM33313
SMILES (mnx)[CH3:1][C@H:19]([CH2:11][CH2:8][CH2:12][C@H:20]([CH3:2])[CH2:14][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][CH2:15][CH: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

bigg.metabolite:CE5843
biggM:CE5843
CHEBI:145207
chebi:145207
NJIUWSABAIXPGI-AXTKCOKSSA-M
NJIUWSABAIXPGI-AXTKCOKSSA-N 		13'-carboxy-alpha-tocopherol
hmdb:HMDB0012555
NJIUWSABAIXPGI-AXTKCOKSSA-N 		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

vmhM:CE5843
vmhmetabolite:CE5843
NJIUWSABAIXPGI-AXTKCOKSSA-M 		13-carboxy-alpha-tocopherol

hmdb:HMDB12555
biggM:M_CE5843
vmhM:M_CE5843 		secondary/obsolete/fantasy identifier