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	hentriacontanoic acid
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 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	C(CCCCCCCCCCCCCCCCCCC(O)=O)CCCCCCCCCCC
MS Spectra	-
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