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	LMGP05039DDS
Common Name	PGP(P-14:0/17:2(9Z,12Z))
Systematic Name	1-(1Z-tetradecenyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phospho-(1'-sn- glycerol-3'-phosphate)
Synonyms	PGP(P-31:2); PGP(P-14:0/17:2)
Exact Mass	768.4343 (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	C37H70O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoglycerophosphates [GP0503]
PubChem Compound ID (CID)	-
InChIKey	XTJXLXOTIZVYJQ-ZARXGUMTSA-N
InChI	InChI=1S/C37H70O12P2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-37(39)49-36(34- 48-51(43,44)47-32-35(38)31-46-50(40,41)42)33-45-30-28-26-24-22-20-16-14-12-10-8- 6-4-2/h9,11,15,17,28,30,35-36,38H,3-8,10,12-14,16,18-27,29,31-34H2,1-2H3,(H,43,4 4)(H2,40,41,42)/b11-9-,17-15-,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)COP(O)(O)=O)CO/ C=C\CCCCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)