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	LMGP05059ABT
Common Name	LPGP(22:4(7Z,10Z,13Z,16Z)/0:0)
Systematic Name	1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'- phosphate)
Synonyms	-
Exact Mass	640.2778 (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	C28H50O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Monoacylglycerophosphoglycerophosphates [GP0505]
PubChem Compound ID (CID)	-
InChIKey	OJIBTVHXZSNMSD-LPYQPERWSA-N
InChI	InChI=1S/C28H50O12P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(3 1)37-22-26(29)24-39-42(35,36)40-25-27(30)23-38-41(32,33)34/h6-7,9-10,12-13,15-16 ,26-27,29-30H,2-5,8,11,14,17-25H2,1H3,(H,35,36)(H2,32,33,34)/b7-6-,10-9-,13-12-, 16-15-/t26-,27+/m1/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(O)COC(CCCCC/C=CC/C=CC/C=CC/C=CCCCCC)=O)(= O)O
MS Spectra	-
Status	Active (generated by computational methods)