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7alpha,12alpha-dihydroxy-5beta-cholestan-3-one

PropertiesImage
MNX_IDMNXM1586158 Image of MNXM1586158
referencechebi:2288
formulaC27H46O3
global charge0
mol weight418.662
InChIKeyHHVQPBXBALLUDF-QORHGLQKSA-N
InChIInChI=1S/C27H46O3/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/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,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)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/C27H46O3/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/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 Image of MNXM1586158
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])[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)5
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-192064
CHEBI:2288
chebi:2288
HHVQPBXBALLUDF-QORHGLQKSA-N 		7alpha,12alpha-dihydroxy-5beta-cholestan-3-one
5beta-Cholesten-7alpha,12alpha-diol-3-one
5beta-cholestane-7alpha,12alpha-diol-3-one
7-alpha,12-alpha-dihydroxy-5-beta-cholestan-3-one
7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one

bigg.metabolite:xoldioloneh
biggM:xoldioloneh
sabiork.compound:7925
sabiorkM:7925
HHVQPBXBALLUDF-QORHGLQKSA-N 		7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one

kegg.compound:C05453
keggC:C05453
HHVQPBXBALLUDF-QORHGLQKSA-N 		7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one
5beta-Cholesten-7alpha,12alpha-diol-3-one

seed.compound:cpd03236
seedM:cpd03236
HHVQPBXBALLUDF-QORHGLQKSA-N 		7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one
5beta-Cholesten-7alpha,12alpha-diol-3-one
5beta-cholestan-7alpha,12alpha-diol-3-one
7alpha,12alpha-dihydroxy-5beta-cholestan-3-one

lipidmaps:LMST04030113
lipidmapsM:LMST04030113
HHVQPBXBALLUDF-QORHGLQKSA-N 		7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one
O3
ST 27:1

metatlas:MAM01177
SLM:000485675
slm:000485675
HHVQPBXBALLUDF-QORHGLQKSA-N 		7alpha,12alpha-dihydroxy-5beta-cholestan-3-one

metacyc.compound:CPD-10503
metacycM:CPD-10503
HHVQPBXBALLUDF-QORHGLQKSA-N 		7alpha,12alpha-dihydroxy-5beta-cholestan-3-one
5beta-cholestan-7alpha,12alpha-diol-3-one

biggM:M_xoldioloneh
keggC:M_C05453
seedM:M_cpd03236 		secondary/obsolete/fantasy identifier