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	LMGP05019AEZ
Common Name	PGP(12:0/13:0)
Systematic Name	1-dodecanoyl-2-tridecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	PGP(25:0); PGP(12:0_13:0)
Exact Mass	704.3666 (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	C31H62O13P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Diacylglycerophosphoglycerophosphates [GP0501]
PubChem Compound ID (CID)	-
InChIKey	SKTRUXLZRCLLFY-URLMMPGGSA-N
InChI	InChI=1S/C31H62O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-31(34)44-29(26-40-30(33)22- 20-18-16-14-12-10-8-6-4-2)27-43-46(38,39)42-25-28(32)24-41-45(35,36)37/h28-29,32 H,3-27H2,1-2H3,(H,38,39)(H2,35,36,37)/t28-,29+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCCCC)=O)(=O )O
MS Spectra	-
Status	Active (generated by computational methods)