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	LMGP20069AAT
Common Name	PG(10:0/18:2(9Z,15Z)(12OH[S]))
Systematic Name	1-decanoyl-2-(12S-HODE)-sn-glycero-3-phospho-(1'-sn-glycerol)
Synonyms	PG(28:2(OH)); PG(10:0/18:2(OH))
Exact Mass	678.4108 (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	C34H63O11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoglycerols [GP2006]
PubChem Compound ID (CID)	-
InChIKey	XGAQTALHQOKBGL-CSGSEWSMSA-N
InChI	InChI=1S/C34H63O11P/c1-3-5-7-9-12-16-20-24-33(38)42-28-32(29-44-46(40,41)43-27-3 1(37)26-35)45-34(39)25-21-17-14-11-10-13-15-19-23-30(36)22-18-8-6-4-2/h6,8,15,19 ,30-32,35-37H,3-5,7,9-14,16-18,20-29H2,1-2H3,(H,40,41)/b8-6-,19-15-/t30-,31-,32+ /m0/s1
SMILES	[H][C@](O)(CO)COP(OC[C@]([H])(OC(CCCCCCC/C=C\C[C@@H](O)CC/C=C\CC)=O)COC(CCCCCCCC C)=O)(=O)O
MS Spectra	-
Status	Active (generated by computational methods)