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

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5beta-cholestane-3alpha,7alpha-diol

	Properties	Image
MNX_ID	MNXM730484
reference	chebi:28047
formula	C₂₇H₄₈O₂
global charge	0
mol weight	404.679
InChIKey	APYVEUGLZHAHDJ-TVRYRFOISA-N
InChI	InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,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]3CC[C@]12C

MNX internals

InChI (mnx)	InChI=1/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1
SMILES (mnx)	[CH3:1][CH:17]([CH3:2])[CH2:7][CH2:6][CH2:8][C@@H:18]([CH3:3])[C@H:21]1[CH2:9][CH2:10][C@H:22]2[C@H:25]3[C@H:23]([CH2:12][CH2:14][C@:27]12[CH3:5])[C@@:26]1([CH3:4])[CH2:13][CH2:11][C@@H:20]([OH:28])[CH2:15][C@H:19]1[CH2:16][C@H:24]3[OH:29]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	17
in models (compartimentalized)	9

Similar chemical compounds in external resources
Identifier	Description
reactome:R-ALL-192030 reactomeM:R-ALL-192030 reactome:R-ALL-193436 reactomeM:R-ALL-193436 CHEBI:28047 chebi:28047 APYVEUGLZHAHDJ-TVRYRFOISA-N	5beta-cholestane-3alpha,7alpha-diol 3alpha,7alpha-Dihydroxy-5beta-cholestane 3alpha,7alpha-dihydroxy-5beta-cholestane 5beta-Cholestane-3alpha,7alpha-diol Dihydroxycoprostane
hmdb:HMDB0006893 APYVEUGLZHAHDJ-TVRYRFOISA-N	3a,7a-Dihydroxy-5b-cholestane (1S,2S,5R,7S,9R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol 3,7-Dihydroxy-5-cholestane 3,7-Dihydroxycholestane 3alpha,7alpha-Dihydroxy-5beta-cholestane 3alpha,7alpha-dihydroxy-5beta-cholestane 5alpha-Cholestane-3beta,7beta-diol 5b-Cholestane-3a,7a-diol 5beta-Cholestane-3alpha,7alpha-diol 5beta-cholestane-3alpha,7alpha-diol Dihydroxycoprostane Dihydroxycoprostane, (3alpha,5alpha,7alpha)-isomer Dihydroxycoprostane, (3beta,5alpha,7alpha)-isomer
bigg.metabolite:xol7ah2 biggM:xol7ah2 APYVEUGLZHAHDJ-TVRYRFOISA-N	3alpha,7alpha-Dihydroxy-5beta-cholestane
sabiork.compound:7924 sabiorkM:7924 kegg.compound:C05452 keggC:C05452 APYVEUGLZHAHDJ-TVRYRFOISA-N	3alpha,7alpha-Dihydroxy-5beta-cholestane 5beta-Cholestane-3alpha,7alpha-diol
seed.compound:cpd03235 seedM:cpd03235 APYVEUGLZHAHDJ-TVRYRFOISA-N	5beta-Cholestane-3alpha,7alpha-diol 3alpha,7alpha-Dihydroxy-5beta-cholestane 5beta-cholestane-3alpha,7alpha-diol
lipidmaps:LMST04030109 lipidmapsM:LMST04030109 APYVEUGLZHAHDJ-TVRYRFOISA-N	5beta-Cholestane-3alpha,7alpha-diol O2 ST 27:0
metacyc.compound:CPD-7238 metacycM:CPD-7238 APYVEUGLZHAHDJ-TVRYRFOISA-N	5beta-cholestane-3alpha,7alpha-diol
vmhM:xol7ah2 vmhmetabolite:xol7ah2 APYVEUGLZHAHDJ-WDPYGFAOSA-N	5beta-cholestane-3alpha,7alpha-diol (1S,2S,5R,7S,9R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol
hmdb:HMDB06893 chebi:1708 chebi:20233 biggM:M_xol7ah2 keggC:M_C05452 seedM:M_cpd03235 vmhM:M_xol7ah2	secondary/obsolete/fantasy identifier