In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP10059AES
Common Name	LPA(0:0/36:0)
Systematic Name	2-hexatriacontanoyl-sn-glycero-3-phosphate
Synonyms	-
Exact Mass	690.5563 (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	C39H79O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Monoacylglycerophosphates [GP1005]
PubChem Compound ID (CID)	-
InChIKey	QHWQPTSVHZJCJQ-KXQOOQHDSA-N
InChI	InChI=1S/C39H79O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23- 24-25-26-27-28-29-30-31-32-33-34-35-39(41)46-38(36-40)37-45-47(42,43)44/h38,40H, 2-37H2,1H3,(H2,42,43,44)/t38-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO
MS Spectra	-
Status	Active (generated by computational methods)