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13'-hydroxy-gama-tocopherol

PropertiesImage
MNX_IDMNXM33319 Image of MNXM33319
referencebiggM:CE5655
formulaC28H48O3
global charge0
mol weight432.689
InChIKeyQNBPVJMQPAQXML-SLGTZZLGSA-N
InChIInChI=1S/C28H48O3/c1-20(12-8-13-22(3)19-29)10-7-11-21(2)14-9-16-28(6)17-15-25-18-26(30)23(4)24(5)27(25)31-28/h18,20-22,29-30H,7-17,19H2,1-6H3/t20-,21+,22?,28-/m1/s1
SMILESCC1=C(O)C=C2CC[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)CO)OC2=C1C
MNX internals
InChI (mnx)InChI=1/C28H48O3/c1-20(12-8-13-22(3)19-29)10-7-11-21(2)14-9-16-28(6)17-15-25-18-26(30)23(4)24(5)27(25)31-28/h18,20-22,29-30H,7-17,19H2,1-6H3/t20-,21+,22?,28-/m1/s1 Image of MNXM33319
SMILES (mnx)[CH3:1][C@H:20]([CH2:10][CH2:7][CH2:11][C@H:21]([CH3:2])[CH2:14][CH2:9][CH2:16][C@:28]1([CH3:6])[CH2:17][CH2:15][C:25]2=[CH:18][C:26]([OH:30])=[C:23]([CH3:4])[C:24]([CH3:5])=[C:27]2[O:31]1)[CH2:12][CH2:8][CH2:13][CH:22]([CH3:3])[CH2:19][OH:29]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

bigg.metabolite:CE5655
biggM:CE5655
QNBPVJMQPAQXML-SLGTZZLGSA-N 		13'-hydroxy-gama-tocopherol
hmdb:HMDB0012561
QNBPVJMQPAQXML-SLGTZZLGSA-N 		13'-Hydroxy-gamma-tocopherol
(2R)-2-[(4S,8R)-13-hydroxy-4,8,12-trimethyltridecyl]-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-6-ol
(2R)-2-[(4S,8R)-13-hydroxy-4,8,12-trimethyltridecyl]-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-6-ol
13'-Hydroxy-g-tocopherol
13'-OH-Tocopherol

vmhM:CE5655
vmhmetabolite:CE5655
QNBPVJMQPAQXML-SLGTZZLGSA-N 		13-hydroxy-gama-tocopherol
(2R)-2-[(4S,8R)-13-hydroxy-4,8,12-trimethyltridecyl]-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-6-ol

hmdb:HMDB12561
biggM:M_CE5655
vmhM:M_CE5655 		secondary/obsolete/fantasy identifier