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	LMGP10019AEW
Common Name	PA(12:0/10:0)
Systematic Name	1-dodecanoyl-2-decanoyl-sn-glycero-3-phosphate
Synonyms	PA(22:0); PA(10:0_12:0)
Exact Mass	508.3165 (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	C25H49O8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	Diacylglycerophosphates [GP1001]
PubChem Compound ID (CID)	-
InChIKey	SSJJMEFUQTWDJD-HSZRJFAPSA-N
InChI	InChI=1S/C25H49O8P/c1-3-5-7-9-11-12-14-15-17-19-24(26)31-21-23(22-32-34(28,29)30 )33-25(27)20-18-16-13-10-8-6-4-2/h23H,3-22H2,1-2H3,(H2,28,29,30)/t23-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCCCCCCC)=O)COC(CCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)