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	LMGP05059ACT
Common Name	LPGP(0:0/16:0)
Systematic Name	2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	-
Exact Mass	564.2465 (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	C22H46O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Monoacylglycerophosphoglycerophosphates [GP0505]
PubChem Compound ID (CID)	-
InChIKey	PVCZBHLGOCFJTF-FCHUYYIVSA-N
InChI	InChI=1S/C23H48O12P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(26)35-22(17-24)2 0-34-37(30,31)33-19-21(25)18-32-36(27,28)29/h21-22,24-25H,2-20H2,1H3,(H,30,31)(H 2,27,28,29)/t21-,22+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCCCCCCCCC)=O)CO)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)