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	LMGP05059AAN
Common Name	LPGP(17:2(9Z,12Z)/0:0)
Systematic Name	1-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate)
Synonyms	-
Exact Mass	574.2308 (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	C23H44O12P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoglycerophosphates [GP05]
Sub Class	Monoacylglycerophosphoglycerophosphates [GP0505]
PubChem Compound ID (CID)	-
InChIKey	BWUVNQODXMGCCB-BUZZIKAASA-N
InChI	InChI=1S/C23H44O12P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23(26)32-17-21(24)1 9-34-37(30,31)35-20-22(25)18-33-36(27,28)29/h5-6,8-9,21-22,24-25H,2-4,7,10-20H2, 1H3,(H,30,31)(H2,27,28,29)/b6-5-,9-8-/t21-,22+/m1/s1
SMILES	[H][C@](O)(COP(O)(O)=O)COP(OC[C@]([H])(O)COC(CCCCCCC/C=CC/C=CCCCC)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)