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	LMGP20029AAK
Common Name	PE(10:0/18:2(10E,12Z)(9OH[R]))
Systematic Name	1-decanoyl-2-(9R-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	IBMAZILVIBIEQB-BEBHUGCTSA-N
InChI	InChI=1S/C33H62NO9P/c1-3-5-7-9-11-14-18-22-30(35)23-19-15-13-17-21-25-33(37)43-3 1(29-42-44(38,39)41-27-26-34)28-40-32(36)24-20-16-12-10-8-6-4-2/h11,14,18,22,30- 31,35H,3-10,12-13,15-17,19-21,23-29,34H2,1-2H3,(H,38,39)/b14-11-,22-18+/t30-,31+ /m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC[C@@H](O)/C=C/C=C\CCCCC)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)