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	LMGP04019AKA
Common Name	PG(14:0/18:2(9Z,11Z))
Systematic Name	1-tetradecanoyl-2-(9Z,11Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn- glycerol)
Synonyms	PG(32:2); PG(14:0_18:2)
Exact Mass	718.4785 (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	C38H71O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	PLQSAULHTNLLMC-ATOMDPMBSA-N
InChI	InChI=1S/C38H71O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(3 4-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h 13,15-17,35-36,39-40H,3-12,14,18-34H2,1-2H3,(H,43,44)/b15-13-,17-16-/t35-,36+/m0 /s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCC/C=C\C=C/CCCCCC)=O)COC(CCCCCCCCCCCCC)=O) (=O)O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)