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

Feedback

5beta-cholestane-3alpha,7alpha,12alpha-triol

	Properties	Image
MNX_ID	MNXM730486
reference	chebi:16496
formula	C₂₇H₄₈O₃
global charge	0
mol weight	420.678
InChIKey	RIVQQZVHIVNQFH-XJZYBRFWSA-N
InChI	InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

MNX internals

InChI (mnx)	InChI=1/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (mnx)	[CH3:1][CH:16]([CH3:2])[CH2:7][CH2:6][CH2:8][C@@H:17]([CH3:3])[C@H:20]1[CH2:9][CH2:10][C@H:21]2[C@H:25]3[C@H:22]([CH2:15][C@H:24]([OH:30])[C@:27]12[CH3:5])[C@@:26]1([CH3:4])[CH2:12][CH2:11][C@@H:19]([OH:28])[CH2:13][C@H:18]1[CH2:14][C@H:23]3[OH:29]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	18
in models (compartimentalized)	11

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-192078 reactomeM:R-ALL-192078 reactome:R-ALL-192087 reactomeM:R-ALL-192087 CHEBI:16496 chebi:16496 RIVQQZVHIVNQFH-XJZYBRFWSA-N	5beta-cholestane-3alpha,7alpha,12alpha-triol 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane 3alpha,7alpha,12alpha-Trihydroxycoprostane 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestane 3alpha,7alpha,12alpha-trihydroxycoprostane 5beta-Cholestane-3alpha,7alpha,12alpha-triol
bigg.metabolite:xoltriol biggM:xoltriol RIVQQZVHIVNQFH-XJZYBRFWSA-N	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane
sabiork.compound:7926 sabiorkM:7926 kegg.compound:C05454 keggC:C05454 RIVQQZVHIVNQFH-XJZYBRFWSA-N	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane 3alpha,7alpha,12alpha-Trihydroxycoprostane 5beta-Cholestane-3alpha,7alpha,12alpha-triol
seed.compound:cpd03237 seedM:cpd03237 RIVQQZVHIVNQFH-XJZYBRFWSA-N	3alpha,7alpha,12alpha-Trihydroxycoprostane 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane 5beta-Cholestane-3alpha,7alpha,12alpha-triol 5beta-cholestane-3alpha,7alpha,12alpha-triol
hmdb:HMDB0001457 RIVQQZVHIVNQFH-XJZYBRFWSA-N	5beta-Cholestane-3alpha,7alpha,12alpha-triol (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol (3alpha,5beta,7alpha,12alpha)-Cholestane-3,7,12-triol 3,7,12-Trihydroxycholestane 3,7,12-Trihydroxycoprostane 3,7,12-Trihydroxycoprostane, (3alpha,5alpha,7alpha,12alpha)-isomer 3,7,12-Trihydroxycoprostane, (3beta,5alpha,7alpha,12alpha)-isomer 3,7,12-Trihydroxycoprostane, (3beta,5beta,7alpha,12alpha)-isomer 3a,7a,12a-Trihydroxy-5b-cholestane 3a,7a,12a-Trihydroxycoprostane 3alpha, 7alpha,12alpha-Trihydroxy-5beta-cholestane 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane 3alpha,7alpha,12alpha-Trihydroxycoprostane 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestane 3alpha,7alpha,12alpha-trihydroxycoprostane 5 beta-Cholestane-3 alpha,7 alpha,12 alpha-triol 5-beta-Cholestane-3-alpha,7-alpha,12-alpha-triol 5b-Cholestane-3a,7a,12a-triol 5beta-Cholestan-3alpha,7alpha,12alpha-triol 5beta-cholestane-3alpha,7alpha,12alpha-triol Chtriol Trihydroxycoprostane
lipidmaps:LMST04030035 lipidmapsM:LMST04030035 RIVQQZVHIVNQFH-XJZYBRFWSA-N	5beta-Cholestane-3alpha,7alpha,12alpha-triol O3 ST 27:0
metacyc.compound:5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP metacycM:5-BETA-CHOLESTANE-3-ALPHA7-ALPHA12-ALP SLM:000000428 slm:000000428 RIVQQZVHIVNQFH-XJZYBRFWSA-N	5beta-cholestane-3alpha,7alpha,12alpha-triol
vmhM:xoltriol vmhmetabolite:xoltriol RIVQQZVHIVNQFH-CEXUJLEKSA-N	5beta-cholestane-3alpha,7alpha,12alpha-triol (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol
hmdb:HMDB01457 chebi:12179 chebi:1697 chebi:20221 chebi:20667 chebi:57793 biggM:M_xoltriol keggC:M_C05454 seedM:M_cpd03237 vmhM:M_xoltriol	secondary/obsolete/fantasy identifier