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	LMGP20029AAS
Common Name	PE(10:0/18:2(9Z,15Z)(12OH[R]))
Systematic Name	1-decanoyl-2-(12R-HODE)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(28:2(OH)); PE(10:0/18:2(OH))
Exact Mass	647.4162 (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	C33H62NO9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	AYJAVQROZOZLFP-QHPJJVJISA-N
InChI	InChI=1S/C33H62NO9P/c1-3-5-7-9-12-16-20-24-32(36)40-28-31(29-42-44(38,39)41-27-2 6-34)43-33(37)25-21-17-14-11-10-13-15-19-23-30(35)22-18-8-6-4-2/h6,8,15,19,30-31 ,35H,3-5,7,9-14,16-18,20-29,34H2,1-2H3,(H,38,39)/b8-6-,19-15-/t30-,31-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\C[C@H](O)CC/C=C\CC)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)