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	LMGP05029AHA
Common Name	PGP(O-16:1(11Z)/13:0)
Systematic Name	1-(11Z-hexadecenyl)-2-tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	PGP(O-29:1); PGP(O-16:1/13:0)
Exact Mass	744.4343 (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	C35H70O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	1-alkyl,2-acylglycerophosphoglycerophosphates [GP0502]
PubChem Compound ID (CID)	-
InChIKey	RHDQLLXIEYBDMH-DUBLSGDASA-N
InChI	InChI=1S/C35H70O12P2/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-43-31-34(32-46- 49(41,42)45-30-33(36)29-44-48(38,39)40)47-35(37)27-25-23-21-19-14-12-10-8-6-4-2/ h9,11,33-34,36H,3-8,10,12-32H2,1-2H3,(H,41,42)(H2,38,39,40)/b11-9-/t33-,34+/m0/s 1
SMILES	[C@]([H])(OC(CCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)COP(O)(O)=O)COCCCCCCCCCC/ C=C\CCCC
MS Spectra	-
Status	Active (generated by computational methods)