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	LMGP20079AAY
Common Name	PA(10:0/20:3(7E,10Z,14Z)(5Ep,9Ke){8,12})
Systematic Name	1-decanoyl-2-(5,6-epoxycyclopentenone)-sn-glycero-3-phosphate
Synonyms	PA(30:3(Ep,Ke,ring)); PA(10:0/20:3(Ep,Ke,ring))
Exact Mass	640.3376 (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	C33H53O10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphates [GP2007]
PubChem Compound ID (CID)	-
InChIKey	IESXMGSPUJMXGU-DUVFAKNASA-N
InChI	InChI=1S/C33H53O10P/c1-3-5-7-9-11-13-15-19-32(35)40-24-27(25-41-44(37,38)39)42-3 3(36)20-16-18-30-31(43-30)23-28-26(21-22-29(28)34)17-14-12-10-8-6-4-2/h12,14,21- 23,26-27,30-31H,3-11,13,15-20,24-25H2,1-2H3,(H2,37,38,39)/b14-12-,28-23+/t26?,27 -,30?,31?/m1/s1
SMILES	[C@](COP(=O)(O)O)([H])(OC(CCCC1OC1/C=C1/C(=O)C=CC/1C/C=C\CCCCC)=O)COC(CCCCCCCCC) =O
MS Spectra	-
Status	Active (generated by computational methods)