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	LMGP05039AXF
Common Name	PGP(P-22:1(11Z)/13:0)
Systematic Name	1-(1Z,11Z-docosenyl)-2-tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(P-35:1); PGP(P-22:1/13:0)
Exact Mass	826.5125 (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	C41H80O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-(1Z-alkenyl),2-acylglycerophosphoglycerophosphates [GP0503]
PubChem Compound ID (CID)	-
InChIKey	RQLXADPITVEZEV-VMDIGUHXSA-N
InChI	InChI=1S/C41H80O12P2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32- 34-49-37-40(38-52-55(47,48)51-36-39(42)35-50-54(44,45)46)53-41(43)33-31-29-27-25 -14-12-10-8-6-4-2/h18-19,32,34,39-40,42H,3-17,20-31,33,35-38H2,1-2H3,(H,47,48)(H 2,44,45,46)/b19-18-,34-32-/t39-,40+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)CO/C=C\CCCCCC CC/C=C\CCCCCCCCCC
MS Spectra	-
Status	Active (generated by computational methods)