MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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androsterone 3-glucosiduronic acid

	Properties	Image
MNX_ID	MNXM1103774
reference	chebi:28832
formula	C₂₅H₃₈O₈
global charge	0
mol weight	466.571
InChIKey	VFUIRAVTUVCQTF-BSOWLZGZSA-N
InChI	InChI=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)/t12-,13+,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1
SMILES	C[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-/m0/s1
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)	3
in models (compartimentalized)	4

Similar chemical compounds in external resources
Identifier	Description
CHEBI:28832 chebi:28832 VFUIRAVTUVCQTF-BSOWLZGZSA-N	androsterone 3-glucosiduronic acid (3alpha,5alpha)-17-oxoandrostan-3-yl beta-D-glucopyranosiduronic acid 3alpha-hydroxy-5alpha-androstan-17-one glucuronide Androsterone 3-glucuronide Androsterone glucosiduronate Androsterone glucuronide Etiocholanolone glucuronide androsterone glucuronoside
lipidmaps:LMST05010013 lipidmapsM:LMST05010013 VFUIRAVTUVCQTF-BSOWLZGZSA-N	Androsterone 3-glucuronide 3alpha-hydroxy-5alpha-androstan-17-one 3-D-glucuronide GlcA O2 ST 19:1
bigg.metabolite:andrstrnglc biggM:andrstrnglc VFUIRAVTUVCQTF-BSOWLZGZSA-N	Androsterone glucuronide
hmdb:HMDB0002829 VFUIRAVTUVCQTF-BSOWLZGZSA-N	Androsterone glucuronide (2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7S,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 3a-Hydroxy-5a-androstan-17-one glucuronide 3alpha-Hydroxy-5alpha-androstan-17-one glucuronide 3alpha-hydroxy-5alpha-androstan-17-one glucuronide 5a-Androstan-3a-ol-17-one glucuronide Androsterone 3-glucuronide Androsterone glucosiduronate Androsterone glucosiduronic acid Androsterone glucuronide, (3beta,5alpha)-isomer Androsterone glucuronide, (beta-D)-isomer Androsterone glucuronide, sodium salt, (3alpha,5alpha)-isomer Androsterone glucuronide, sodium salt, (3alpha,5beta)-isomer Androsterone glucuronoside Androsterone monoglucosiduronate Etiocholanolone glucuronide b-D-17-oxo-5a-Androstan-3a-yl glucopyranosiduronic acid etiocholanolone glucuronide
seed.compound:cpd08017 seedM:cpd08017 kegg.compound:C11135 keggC:C11135 VFUIRAVTUVCQTF-BSOWLZGZSA-M VFUIRAVTUVCQTF-BSOWLZGZSA-N	Androsterone glucuronide Androsterone 3-glucuronide
vmhM:andrstrnglc vmhmetabolite:andrstrnglc VFUIRAVTUVCQTF-BSOWLZGZSA-N	androsterone 3-glucosiduronic acid (2S,3S,4S,5R,6R)-6-{[(1S,2S,5R,7S,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
hmdb:HMDB02829 chebi:22556 chebi:2715 biggM:M_andrstrnglc keggC:M_C11135 seedM:M_cpd08017 vmhM:M_andrstrnglc	secondary/obsolete/fantasy identifier