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	LMGP20029AA0
Common Name	PE(10:0/20:4(5Z,7E,11Z,14Z)(9OH[S]))
Systematic Name	1-decanoyl-2-(9S-HETE)-sn-glycero-3-phosphoethanolamine
Synonyms	PE(30:4(OH)); PE(10:0/20:4(OH))
Exact Mass	671.4162 (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	C35H62NO9P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphoethanolamines [GP2002]
PubChem Compound ID (CID)	-
InChIKey	FYJXSIFLXBZXHO-NUUUGDQFSA-N
InChI	InChI=1S/C35H62NO9P/c1-3-5-7-9-11-12-14-16-20-24-32(37)25-21-17-15-19-23-27-35(3 9)45-33(31-44-46(40,41)43-29-28-36)30-42-34(38)26-22-18-13-10-8-6-4-2/h11-12,15- 17,20-21,25,32-33,37H,3-10,13-14,18-19,22-24,26-31,36H2,1-2H3,(H,40,41)/b12-11-, 17-15-,20-16-,25-21+/t32-,33+/m0/s1
SMILES	[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCCCC)=O)COC(CCCCC CCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)