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	LMGP05019ASS
Common Name	PGP(16:0/12:0)
Systematic Name	1-hexadecanoyl-2-dodecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	PGP(28:0); PGP(12:0_16:0)
Exact Mass	746.4135 (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	C34H68O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	SXIIWNYIHHNDST-AJQTZOPKSA-N
InChI	InChI=1S/C34H68O13P2/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-33(36)43-29-32(47- 34(37)26-24-22-20-17-12-10-8-6-4-2)30-46-49(41,42)45-28-31(35)27-44-48(38,39)40/ h31-32,35H,3-30H2,1-2H3,(H,41,42)(H2,38,39,40)/t31-,32+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O) (=O)O
MS Spectra	-
Status	Active (generated by computational methods)