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	LMGP05029AAD
Common Name	PGP(O-14:0/13:0)
Systematic Name	1-tetradecyl-2-tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	PGP(O-27:0); PGP(O-14:0/13:0)
Exact Mass	718.4186 (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	C33H68O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	RUSODNKSCCWVQW-AJQTZOPKSA-N
InChI	InChI=1S/C33H68O12P2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-41-29-32(30-44-47(39, 40)43-28-31(34)27-42-46(36,37)38)45-33(35)25-23-21-19-17-14-12-10-8-6-4-2/h31-32 ,34H,3-30H2,1-2H3,(H,39,40)(H2,36,37,38)/t31-,32+/m0/s1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COCCCCCCCCCCC CCC
MS Spectra	-
Status	Active (generated by computational methods)