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	LMGP04039DDS
Common Name	PG(P-14:0/17:2(9Z,12Z))
Systematic Name	1-(1Z-tetradecenyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phospho-(1'-sn- glycerol)
Synonyms	PG(P-31:2); PG(P-14:0/17:2)
Exact Mass	688.4679 (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	C37H69O9P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]
PubChem Compound ID (CID)	-
InChIKey	CYAXZTILFOYUCC-ZARXGUMTSA-N
InChI	InChI=1S/C37H69O9P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-37(40)46-36(34-45 -47(41,42)44-32-35(39)31-38)33-43-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h9,11,15 ,17,28,30,35-36,38-39H,3-8,10,12-14,16,18-27,29,31-34H2,1-2H3,(H,41,42)/b11-9-,1 7-15-,30-28-/t35-,36+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCC CCCCCCC
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)