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	LMGP04019AA1
Common Name	PG(10:0/18:2(9E,12E))
Systematic Name	1-decanoyl-2-(9E,12E-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(28:2); PG(10:0_18:2)
Exact Mass	662.4159 (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	C34H63O10P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerols [GP04]
Sub Class	Diacylglycerophosphoglycerols [GP0401]
PubChem Compound ID (CID)	-
InChIKey	TYPBNWNBUJLADL-WJYOGPCXSA-N
InChI	InChI=1S/C34H63O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-34(38)44-32(3 0-43-45(39,40)42-28-31(36)27-35)29-41-33(37)25-23-21-19-10-8-6-4-2/h11-12,14-15, 31-32,35-36H,3-10,13,16-30H2,1-2H3,(H,39,40)/b12-11+,15-14+/t31-,32+/m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCC/C=C/C/C=C/CCCCC)=O)COC(CCCCCCCCC)=O)(=O )O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)