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3alpha-hydroxyetiocholan-17-one 3-O-(beta-D-glucuronate)

PropertiesImage
MNX_IDMNXM1103691 Image of MNXM1103691
referencechebi:178197
formulaC25H37O8
global charge-1
mol weight465.563
InChIKeyVFUIRAVTUVCQTF-SDHZCXLISA-M
InChIInChI=1S/C25H38O8/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/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/p-1/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/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(=O)CC[C@@H]12
MNX internals
InChI (mnx)InChI=1/C25H38O8/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/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1 Image of MNXM1103691
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:17](=[O: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)4
in models (compartimentalized) 5
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:178197
chebi:178197
VFUIRAVTUVCQTF-SDHZCXLISA-M 		3alpha-hydroxyetiocholan-17-one 3-O-(beta-D-glucuronate)
etiocholan-3alpha-ol-17-one 3-O-(beta-D-glucuronide)(1-)

vmhM:ahandrostanglc
vmhmetabolite:ahandrostanglc
VFUIRAVTUVCQTF-SDHZCXLISA-N 		3alpha-hydroxy-5beta-androstan-17-one 3-glucosiduronic acid
(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CHEBI:37451
chebi:37451
VFUIRAVTUVCQTF-SDHZCXLISA-N 		3alpha-hydroxy-5beta-androstan-17-one 3-glucosiduronic acid
17-oxo-5beta-androstan-3alpha-yl beta-D-glucopyranosiduronic acid
3alpha-hydroxyetiocholan-17-one 3-glucosiduronic acid
3alpha-hydroxyetiocholan-17-one 3-glucuronide
Etiocholan-3alpha-ol-17-one 3-glucuronide
etiocholan-3alpha-ol-17-one 3-glucuronoside

bigg.metabolite:ahandrostanglc
biggM:ahandrostanglc
seed.compound:cpd08018
seedM:cpd08018
kegg.compound:C11136
keggC:C11136
VFUIRAVTUVCQTF-SDHZCXLISA-M
VFUIRAVTUVCQTF-SDHZCXLISA-N 		Etiocholan-3alpha-ol-17-one 3-glucuronide

lipidmaps:LMST05010014
lipidmapsM:LMST05010014
VFUIRAVTUVCQTF-SDHZCXLISA-N 		Etiocholan-3alpha-ol-17-one 3-glucuronide
3alpha-hydroxy-5beta-androstan-17-one 3-D-glucuronide
GlcA
O2
ST 19:1
hmdb:HMDB0004484
VFUIRAVTUVCQTF-SDHZCXLISA-N 		Etiocholanolone glucuronide
(2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7R,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
(3alpha,5alpha)-17-Oxoandrostan-3-yl beta-D-glucopyranosiduronic acid
17-Oxoandrostan-3-yl hexopyranosiduronic acid
3a-Hydroxyetiocholan-17-one 3-glucosiduronate
3a-Hydroxyetiocholan-17-one 3-glucosiduronic acid
3a-Hydroxyetiocholan-17-one 3-glucuronide
3alpha-Hydroxy-5beta-androstan-17-one 3-glucuronide
3alpha-Hydroxyetiocholan-17-one 3-glucosiduronate
3alpha-Hydroxyetiocholan-17-one 3-glucosiduronic acid
3alpha-Hydroxyetiocholan-17-one 3-glucuronide
3alpha-hydroxyetiocholan-17-one 3-glucosiduronate
3alpha-hydroxyetiocholan-17-one 3-glucosiduronic acid
3alpha-hydroxyetiocholan-17-one 3-glucuronide
5Alpha.-androstan-3.alpha.-ol-17-one glucoronide
5beta-Androstan-3alpha-ol-17-one 3-glucuronide
Androsterone glucosiduronate
Androsterone glucuronide
Androsterone glucuronide, (3beta,5alpha)-isomer
Androsterone glucuronide, (beta-D)-isomer
Androsterone glucuronide, sodium salt, (3alpha,5alpha)-isomer
Androsterone glucuronide, sodium salt, (3alpha,5beta)-isomer
Etiocholan-3a-ol-17-one 3-glucuronide
Etiocholan-3a-ol-17-one 3-glucuronoside
Etiocholan-3alpha-ol-17-one 3-glucuronide
Etiocholan-3alpha-ol-17-one 3-glucuronoside
Etiocholanolone 3-glucuronide
androsterone glucuronide

hmdb:HMDB04484
chebi:24007
chebi:4908
biggM:M_ahandrostanglc
keggC:M_C11136
seedM:M_cpd08018
vmhM:M_ahandrostanglc 		secondary/obsolete/fantasy identifier