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rac-4-Hydroxy-4-O-(beta-D-glucuronide)-all-trans-retinyl acetate

PropertiesImage
MNX_IDMNXM1102074 Image of MNXM1102074
referencechebi:183630
formulaC28H40O9
global charge0
mol weight520.619
InChIKeyLFXATGINAILLFU-BSJULFBXSA-N
InChIInChI=1S/C28H40O9/c1-16(8-7-9-17(2)13-15-35-19(4)29)10-11-20-18(3)21(12-14-28(20,5)6)36-27-24(32)22(30)23(31)25(37-27)26(33)34/h7-11,13,21-25,27,30-32H,12,14-15H2,1-6H3,(H,33,34)/b9-7+,11-10+,16-8+,17-13+/t21-,22-,23+,24-,25-,27-/m1/s1
SMILESCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)[C@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)CCC1(C)C
MNX internals
InChI (mnx)InChI=1/C28H40O9/c1-16(8-7-9-17(2)13-15-35-19(4)29)10-11-20-18(3)21(12-14-28(20,5)6)36-27-24(32)22(30)23(31)25(37-27)26(33)34/h7-11,13,21-25,27,30-32H,12,14-15H2,1-6H3,(H,33,34)/b9-7+,11-10+,16-8+,17-13+/t21-,22-,23+,24-,25-,27-/m1/s1 Image of MNXM1102074
SMILES (mnx)[CH3:1][C:16](=[CH:8]\[CH:7]=[CH:9]\[C:17]([CH3:2])=[CH:13]\[CH2:15][O:35][C:19]([CH3:4])=[O:29])/[CH:10]=[CH:11]/[C:20]1=[C:18]([CH3:3])[C@H:21]([O:36][C@H:27]2[C@H:24]([OH:32])[C@H:22]([OH:30])[C@H:23]([OH:31])[C@H:25]([C:26](=[O:33])[OH:34])[O:37]2)[CH2:12][CH2:14][C:28]1([CH3:5])[CH3:6]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)1
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:183630
chebi:183630
LFXATGINAILLFU-BSJULFBXSA-N 		rac-4-Hydroxy-4-O-(beta-D-glucuronide)-all-trans-retinyl acetate
(2R,3S,4R,5R,6R)-6-[(1R)-3-[(1E,3E,5E,7E)-9-acetyloxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

bigg.metabolite:CE2962
biggM:CE2962
LFXATGINAILLFU-BSJULFBXSA-M 		Rac-4-hydroxy-4-O-(beta-D-glucuronide)-all-trans-retinyl acetate
hmdb:HMDB0060141
LFXATGINAILLFU-BSJULFBXSA-N 		rac-4-Hydroxy-4-O-(beta-D-glucuronide)-all-trans-retinyl acetate
(2R,3S,4R,5R,6R)-6-{[(1R)-3-[(1E,3E,5E,7E)-9-(acetyloxy)-3,7-dimethylnona-1,3,5,7-tetraen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
rac-4-Hydroxy-4-O-(b-D-glucuronide)-all-trans-retinyl acetate
rac-4-Hydroxy-4-O-(b-D-glucuronide)-all-trans-retinyl acetic acid
rac-4-Hydroxy-4-O-(beta-D-glucuronide)-all-trans-retinyl acetic acid

hmdb:HMDB60141
biggM:M_CE2962 		secondary/obsolete/fantasy identifier