Structure database (LMSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA01010031
Common Name	-
Systematic Name	hentriacontanoic acid
Synonyms	C31:0
Exact Mass	466.4750 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C31H62O2
Category	Fatty Acyls [FA]
Main Class	Fatty Acids and Conjugates [FA01]
Sub Class	Straight chain fatty acids [FA0101]
LIPIDBANK ID	DFA0031
PubChem Compound ID (CID)	37982
PlantFA ID	10830
InChIKey	ONLMUMPTRGEPCH-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C31H62O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-2 4-25-26-27-28-29-30-31(32)33/h2-30H2,1H3,(H,32,33)
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 33 Rings 0 Aromatic Rings 0 Rotatable Bonds 29   van der Waals Molecular Volume 559.80 Topological Polar Surface Area 37.30 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 2   logP 11.40 Molar Refractivity 147.20