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	LMGP10029AAZ
Common Name	PA(O-14:0/18:2(6Z,9Z))
Systematic Name	1-tetradecyl-2-(6Z,9Z-octadecadienoyl)-sn-glycero-3-phosphate
Synonyms	PA(O-32:2); PA(O-14:0/18:2)
Exact Mass	630.4624 (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	C35H67O7P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphates [GP10]
Sub Class	1-alkyl,2-acylglycerophosphates [GP1002]
PubChem Compound ID (CID)	-
InChIKey	CHHWWYINWZIFAL-GXPXUPQMSA-N
InChI	InChI=1S/C35H67O7P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-35(36)42-34(33 -41-43(37,38)39)32-40-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,20,22,34H,3-1 6,19,21,23-33H2,1-2H3,(H2,37,38,39)/b18-17-,22-20-/t34-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCC/C=C\C/C=C\CCCCCCCC)=O)COCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)