Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	34820
Common Name:	5alpha-ergosta-7,22-diene-3beta,5-diol
Systematic Name:	5alpha-ergosta-7,22-diene-3beta,5-diol
RefMet Name:	5alpha-Ergosta-7,22-diene-3beta,5-diol
Synonyms:	5alpha-Ergosta-7,22-diene-3beta,5-diol; 5alpha-ergosta-7,22-diene-3beta,5-diol [PubChem Synonyms]
Exact Mass:	414.3498 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C28H46O2
InChIKey:	KKCUYJKFHVZXJO-AWKCEKCTSA-N
LIPID MAPS Category:	Sterol Lipids [ST]
LIPID MAPS mainclass:	Sterols [ST01]
LIPID MAPS subclass:	Ergosterols and C24-methyl derivatives [ST0103]
SMILES:	CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@]4(C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5280675
LIPID MAPS ID:	LMST01031014
CHEBI ID:	17938
KEGG ID:	C04416
MetaCyc ID:	ERGOSTA-ETCETERA-BETA-DIOL
Plant Metabolite Hub(Pmhub):	MS000018332

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	4
Aromatic Rings:	0
Rotatable Bonds:	4
van der Waals Molecular volume:	455.82 Å3 molecule-1
Toplogical Polar Sufrace Area:	40.46 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	7.10
Molar Refractivity:	125.99
Fraction sp3 Carbons:	0.86
sp3 Carbons:	24

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