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5alpha-cholestan-3-one

PropertiesImage
MNX_IDMNXM4404 Image of MNXM4404
referencechebi:17762
formulaC27H46O
global charge0
mol weight386.664
InChIKeyPESKGJQREUXSRR-UXIWKSIVSA-N
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
MNX internals
InChI (mnx)InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1 Image of MNXM4404
SMILES (mnx)[CH3:1][CH:18]([CH3:2])[CH2:7][CH2:6][CH2:8][C@@H:19]([CH3:3])[C@H:23]1[CH2:11][CH2:12][C@H:24]2[C@@H:22]3[CH2:10][CH2:9][C@H:20]4[CH2:17][C:21](=[O:28])[CH2:13][CH2:15][C@:26]4([CH3:4])[C@H:25]3[CH2:14][CH2:16][C@:27]12[CH3:5]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:17762
chebi:17762
PESKGJQREUXSRR-UXIWKSIVSA-N 		5alpha-cholestan-3-one
5alpha-Cholestan-3-one

kegg.compound:C03238
keggC:C03238
PESKGJQREUXSRR-UXIWKSIVSA-N 		5alpha-Cholestan-3-one

vmhM:5achltn3one
vmhmetabolite:5achltn3one
PESKGJQREUXSRR-UXIWKSIVSA-N 		5alpha-Cholestan-3-one
(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

seed.compound:cpd02073
seedM:cpd02073
PESKGJQREUXSRR-UXIWKSIVSA-N 		5alpha-Cholestan-3-one
5alpha-cholestan-3-one
coprostanone
hmdb:HMDB0000871
PESKGJQREUXSRR-UXIWKSIVSA-N 		5alpha-Cholestanone
(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one
(5a,17b)-17-Octylandrostan-3-one
(5alpha)-Cholestan-3-one
(5alpha)-Cholestanone
5-alpha-Cholestan-3-one
5a(H)-Cholestan-3-one
5a-Cholestan-3-one
5a-Cholestanone
5alpha-Cholestane-3-one
5alpha-Coprostanone
5alpha-cholestanone
Coprostanone
Coprostanone, (5alpha)-isomer
Coprostanone, (5beta)-isomer

lipidmaps:LMST01010174
lipidmapsM:LMST01010174
PESKGJQREUXSRR-UXIWKSIVSA-N 		5alpha-cholestanone
5alpha-Cholestan-3-one
5alpha-cholestan-3-one
O
ST 27:1

metacyc.compound:CPD-1081
metacycM:CPD-1081
PESKGJQREUXSRR-UXIWKSIVSA-N 		coprostanone
5alpha-cholestan-3-one

hmdb:HMDB00871
chebi:12173
chebi:20647
chebi:2141
keggC:M_C03238
seedM:M_cpd02073
vmhM:M_5achltn3one 		secondary/obsolete/fantasy identifier