Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01060001
Common NameGorgosterol
Systematic Namegorgost-5-en-3β-ol
Synonyms-
Exact Mass
426.3862 (neutral)    Calculate m/z:
FormulaC30H50O
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassGorgosterols and derivatives [ST0106]
PubChem Compound ID (CID)52931413
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID-
InChIKeyYRPMZHRSQIFCLR-PVNJCSFGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H50O/c1-18(2)20(4)30(7)17-27(30)19(3)24-10-11-25-23-9-8-21-16-22(31)
12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,31H,9-17H2,1-7H3/t19-,20+,22
-,23-,24+,25-,26-,27+,28-,29+,30+/m0/s1
SMILESCC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C
@]4(C)[C@H]3CC[C@@]21C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms31Rings5Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
471.91Topological Polar
Surface Area
20.23Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
1
 logP8.17Molar
Refractivity
131.09    
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