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5alpha-androstane-3alpha,17beta-diol 3-O-(beta-D-glucuronate)

PropertiesImage
MNX_IDMNXM1368633 Image of MNXM1368633
referencechebi:191859
formulaC25H39O8
global charge-1
mol weight467.579
InChIKeyGYNWSIBKBBWJJW-WWLGJQRMSA-M
InChIInChI=1S/C25H40O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/p-1/t12-,13+,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
SMILESC[C@]12CC[C@@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
MNX internals
InChI (mnx)InChI=1/C25H40O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1 Image of MNXM1368633
SMILES (mnx)[CH3:1][C@:24]12[CH2:9][CH2:7][C@@H:13]([O:32][C@H:23]3[C@H:20]([OH:29])[C@@H:18]([OH:27])[C@H:19]([OH:28])[C@@H:21]([C:22](=[O:30])[OH:31])[O:33]3)[CH2:11][C@@H:12]1[CH2:3][CH2:4][C@H:14]1[C@@H:15]3[CH2:5][CH2:6][C@H:17]([OH:26])[C@@:25]3([CH3:2])[CH2:10][CH2:8][C@@H:16]12
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:191859
chebi:191859
GYNWSIBKBBWJJW-WWLGJQRMSA-M 		5alpha-androstane-3alpha,17beta-diol 3-O-(beta-D-glucuronate)
5alpha-androstane-3alpha,17beta-diol 3-glucosiduronate(1-)

lipidmaps:LMST05010004
lipidmapsM:LMST05010004
GYNWSIBKBBWJJW-WWLGJQRMSA-N 		3alpha-androstanediol glucuronide
17beta-Hydroxy-5alpha-androstan-3alpha-yl Beta-D-glucopyranosiduronic acid
Androstane-3alpha,17beta-diol 3-D-glucuronide
GlcA
O2
ST 19:0

CHEBI:88730
chebi:88730
GYNWSIBKBBWJJW-WWLGJQRMSA-N 		5alpha-androstane-3beta,17beta-diol 3-O-(beta-D-glucuronide)
(1S,3aS,3bR,5aS,7R,9aS,9bS,11aS)-1-hydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl beta-D-glucopyranosiduronic acid
(3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl beta-D-glucopyranosiduronic acid
17-hydroxyandrostane-3-glucuronoside
17beta-hydroxy-5alpha-androstan-3alpha-yl beta-D-glucopyranosiduronic acid
17beta-hydroxy-5alpha-androstan-3alpha-yl glucosiduronic acid
3alpha-androstanediol glucuronide
3alpha-diolG
5alpha-androstan-3alpha,17beta-diol-O-3-beta-glucuronic acid
Adiol 3-G
androstanediol glucuronide

sabiork.compound:24698
sabiorkM:24698
GYNWSIBKBBWJJW-WWLGJQRMSA-N 		Androstanediol glucuronide
Androstanediol glucuronide