Metabolomics Structure Database

 
MW REGNO: 34529
Common Name:8-Dehydrocholesterol
Systematic Name:cholesta-5,8-dien-3beta-ol
RefMet Name:8-Dehydrocholesterol
Synonyms:8-DHC [PubChem Synonyms]
Exact Mass:
384.3392 (neutral)    Calculate m/z:
Formula:C27H44O
InChIKey:VUKORTMHZDZZFR-BXAZICILSA-N
LIPID MAPS Category:Sterol Lipids [ST]
LIPID MAPS mainclass:Sterols [ST01]
LIPID MAPS subclass:Cholesterol and derivatives [ST0101]
SMILES:CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](CC1=CC3)O
Studies:Available studies (via RefMet name)

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External database links:

PubChem CID:129846
LIPID MAPS ID:LMST01010242
CHEBI ID:89982
HMDB ID:HMDB0002027
Chemspider ID:114943

Calculated physicochemical properties (?):

Heavy Atoms: 28  
Rings: 4  
Aromatic Rings: 0  
Rotatable Bonds: 5  
van der Waals Molecular volume: 429.73 Å3 molecule-1  
Toplogical Polar Sufrace Area: 20.23 Å2 molecule-1  
Hydrogen Bond Donors: 1  
Hydrogen Bond Acceptors: 1  
logP: 7.74  
Molar Refractivity: 119.61  
Fraction sp3 Carbons: 0.85  
sp3 Carbons: 23  

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y

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