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Bovine Metabolome Database



Showing metabocard for 3a,20b-Pregnanediol (BMDB02156)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2006-05-22 15:17:38
Update Date 2009-05-05 20:59:08
Accession Number BMDB02156
Common Name 3a,20b-Pregnanediol
Description Complex steroid in human breast milk that inhibits hepatic glucuronyl transferase (4246186);
Synonyms
  1. 3-alpha,20-beta-Pregnanediol
Chemical IUPAC Name Not Available
Chemical Formula C21H36O2
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Cholesterols and derivatives
Class
  • Steroids and Steroid Derivatives
Sub Class
  • Dihydroxy steroids
Family
  • Mammalian_Metabolite
Species
  • secondary alcohol
Biofunction
  • Hormones, Membrane component
Application
Source
  • Endogenous
Average Molecular Weight 320.509
Monoisotopic Molecular Weight 320.271515
Isomeric SMILES C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES CC(O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID 6515 Link Image
PubChem Compound Not Available
PubChem Substance Not Available
ChEBI ID Not Available
CAS Registry Number 883879-68-3
InChI Identifier InChI=1/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14?,15+,16-,17+,18-,19-,20-,21+/m0/s1
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 1000mg/mL predicted by ACD; 2.23e-03 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge 0
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity 4.35 [Predicted by ALOGPS] Calculated using ALOGPS
Material Safety Data Sheet (MSDS) Not Available
MOL File Show
SDF File Show
PDB File Show
2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Show Image
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Predicted 13C NMR Spectrum Show Image
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Mass Spectrum Not Available
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location Not Available
Biofluid Location Not Available
Tissue Location Not Available
Concentrations (Normal) Not Available
Concentrations (Abnormal) Not Available
Pathway Names Not Available
HMDB Pathways Not Available
KEGG Pathways Not Available
SimCell Pathways Not Available
General References Not Available