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	LMGP20079AB2
Common Name	PA(10:0/8:1(6E)(5OH,8OH,8Ke))
Systematic Name	1-decanoyl-2-(5-hydroxy-7-carboxy-6E-heptenoyl)-sn-glycero-3-phosphate
Synonyms	PA(18:1(OH2,Ke)); PA(10:0/8:1(OH2,Ke))
Exact Mass	496.2074 (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	C21H37O11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	BWLFMHBWRRVJBY-QMKKTRSBSA-N
InChI	InChI=1S/C21H37O11P/c1-2-3-4-5-6-7-8-11-20(25)30-15-18(16-31-33(27,28)29)32-21(2 6)12-9-10-17(22)13-14-19(23)24/h13-14,17-18,22H,2-12,15-16H2,1H3,(H,23,24)(H2,27 ,28,29)/b14-13+/t17?,18-/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCC(O)/C=C/C(=O)O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)