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	LMGP05019A4B
Common Name	PGP(17:2(9Z,12Z)/12:0)
Systematic Name	1-(9Z,12Z-heptadecadienoyl)-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol- 3'-phosphate)
Synonyms	PGP(29:2); PGP(12:0_17:2)
Exact Mass	756.3979 (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	C35H66O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	MHSNVTCTSVNAJG-JWLQLNDYSA-N
InChI	InChI=1S/C35H66O13P2/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-34(37)44-30-33( 48-35(38)27-25-23-21-18-12-10-8-6-4-2)31-47-50(42,43)46-29-32(36)28-45-49(39,40) 41/h9,11,14-15,32-33,36H,3-8,10,12-13,16-31H2,1-2H3,(H,42,43)(H2,39,40,41)/b11-9 -,15-14-/t32-,33+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\C CCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)