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	LMGP20029AAE
Common Name	PE(10:0/12:1(10E)(9OH,12Ke))
Systematic Name	1-decanoyl-2-(9-hydroxy-12-oxo-10E-dodecenoyl)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(22:1(OH,Ke)); PE(10:0/12:1(OH,Ke))
Exact Mass	579.3172 (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	C27H50NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	KNGGPAZMSYNAQS-TZTCGFAGSA-N
InChI	InChI=1S/C27H50NO10P/c1-2-3-4-5-6-9-12-17-26(31)35-22-25(23-37-39(33,34)36-21-19 -28)38-27(32)18-13-10-7-8-11-15-24(30)16-14-20-29/h14,16,20,24-25,30H,2-13,15,17 -19,21-23,28H2,1H3,(H,33,34)/b16-14+/t24?,25-/m1/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCC(O)/C=C/C=O)=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)