Record Information
Version1.0
Creation date2011-09-21 00:21:20 UTC
Update date2015-07-21 06:57:25 UTC
Primary IDFDB022899
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name7a,12a-Dihydroxy-cholestene-3-one
Description7a,12a-Dihydroxy-cholestene-3-one is an intermediate in bile acid synthesis; is considerably higher in patients with cerebrotendinous xanthomatosis (CTX) than in the normal liver. (PMID 7017048) [HMDB]
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
7-a,12-a-dihydroxy-4-cholesten-3-onehmdb
7-a,12-a-dihydroxycholest-4-en-3-onehmdb
7-a,12-alpha-dihydroxy-4-cholesten-3-onehmdb
7-a,12-alpha-dihydroxycholest-4-en-3-onehmdb
7-alpha,12-alpha-dihydroxy-4-cholesten-3-onehmdb
7-alpha,12-alpha-dihydroxycholest-4-en-3-onehmdb
7alpha,12alpha-Dihydroxy-cholestene-3-onehmdb
Predicted PropertiesNot Available
Chemical FormulaC27H44O3
IUPAC name
InChI IdentifierInChI=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/h11-12,16-18,20-25,29-30H,6-10,13-15H2,1-5H3/t17-,18?,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChI KeyVJGNBLOGSXHTLR-JFXJTJEYSA-N
Isomeric SMILES[H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2CC(=O)C=C[C@]12C
Average Molecular Weight416.6365
Monoisotopic Molecular Weight416.329045274
Classification
ClassificationNot classified
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

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Source:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID13628315
ChEMBL IDNot Available
KEGG Compound IDC05457
Pubchem Compound ID21252277
Pubchem Substance IDNot Available
ChEBI ID28477
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02197
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
3-oxo-5-beta-steroid 4-dehydrogenaseAKR1D1P51857
3-oxo-5-alpha-steroid 4-dehydrogenase 2SRD5A2P31213
3-oxo-5-alpha-steroid 4-dehydrogenase 1SRD5A1P18405
Pathways
NameSMPDB LinkKEGG Link
Bile Acid BiosynthesisSMP00035 map00120
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference