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7alpha,12alpha-dihydroxycholest-4-en-3-one

PropertiesImage
MNX_IDMNXM741570 Image of MNXM741570
referencechebi:28477
formulaC27H44O3
global charge0
mol weight416.646
InChIKeyUQPYXHJTHPHOMM-NIBOIBLTSA-N
InChIInChI=1S/C27H44O3/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/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/C27H44O3/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/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 Image of MNXM741570
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:19](=[O:28])[CH:13]=[C: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)11
in models (compartimentalized) 11
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-192195
reactomeM:R-ALL-192195
CHEBI:28477
chebi:28477
UQPYXHJTHPHOMM-NIBOIBLTSA-N 		7alpha,12alpha-dihydroxycholest-4-en-3-one
4-cholesten-7alpha,12alpha-diol-3-one
7alpha,12alpha-Dihydroxy-4-cholesten-3-one
7alpha,12alpha-Dihydroxycholest-4-en-3-one

kegg.compound:C17339
keggC:C17339
UQPYXHJTHPHOMM-NIBOIBLTSA-N 		4-Cholesten-7alpha,12alpha-diol-3-one
7alpha,12alpha-Dihydroxy-4-cholesten-3-one

bigg.metabolite:xoldiolone
biggM:xoldiolone
sabiork.compound:7928
sabiorkM:7928
UQPYXHJTHPHOMM-NIBOIBLTSA-N 		7alpha,12alpha-Dihydroxycholest-4-en-3-one

vmhM:xoldiolone
vmhmetabolite:xoldiolone
UQPYXHJTHPHOMM-PULHPUJCSA-N 		7alpha,12alpha-Dihydroxycholest-4-en-3-one
(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-3-en-5-one

seed.compound:cpd03239
seedM:cpd03239
UQPYXHJTHPHOMM-NIBOIBLTSA-N 		7alpha,12alpha-Dihydroxycholest-4-en-3-one
4-Cholesten-7alpha,12alpha-diol-3-one
4-cholesten-7alpha,12alpha-diol-3-one
7alpha,12alpha-Dihydroxy-4-cholesten-3-one
7alpha,12alpha-dihydroxy-4-cholesten-3-one
7alpha,12alpha-dihydroxycholest-4-en-3-one

lipidmaps:LMST04030114
lipidmapsM:LMST04030114
UQPYXHJTHPHOMM-NIBOIBLTSA-N 		7alpha,12alpha-Dihydroxycholest-4-en-3-one
O3
ST 27:2

SLM:000485650
slm:000485650
UQPYXHJTHPHOMM-NIBOIBLTSA-N 		7alpha,12alpha-dihydroxycholest-4-en-3-one

metacyc.compound:CPD-7237
metacycM:CPD-7237
UQPYXHJTHPHOMM-NIBOIBLTSA-N 		7alpha,12alpha-dihydroxycholest-4-en-3-one
4-cholesten-7alpha,12alpha-diol-3-one
7alpha,12alpha-dihydroxy-4-cholesten-3-one

chebi:20797
chebi:2289
biggM:M_xoldiolone
keggC:M_C17339
seedM:M_cpd03239
vmhM:M_xoldiolone 		secondary/obsolete/fantasy identifier