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	LMGP05059ADO
Common Name	LPGP(0:0/20:1(13Z))
Systematic Name	2-(13Z-eicosenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	-
Exact Mass	618.2934 (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	C26H52O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Monoacylglycerophosphoglycerophosphates [GP0505]
PubChem Compound ID (CID)	-
InChIKey	KIFOAZRGILDJHZ-RXOAVYKESA-N
InChI	InChI=1S/C27H54O12P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)3 9-26(21-28)24-38-41(34,35)37-23-25(29)22-36-40(31,32)33/h7-8,25-26,28-29H,2-6,9- 24H2,1H3,(H,34,35)(H2,31,32,33)/b8-7-/t25-,26+/m0/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(OC(CCCCCCCCCCCC/C=CCCCCCC)=O)CO)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)