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	LMGP20019AAY
Common Name	PC(10:0/20:3(7E,10Z,14Z)(5Ep,9Ke){8,12})
Systematic Name	1-decanoyl-2-(5,6-epoxycyclopentenone)-sn-glycero-3-phosphocholine
Synonyms	PC(30:3(Ep,Ke,ring)); PC(10:0/20:3(Ep,Ke,ring))
Exact Mass	725.4268 (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	C38H64NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	HNXXCXQIDJFQHE-SEUNXWGASA-N
InChI	InChI=1S/C38H64NO10P/c1-6-8-10-12-14-16-18-22-37(41)45-29-32(30-47-50(43,44)46-2 7-26-39(3,4)5)48-38(42)23-19-21-35-36(49-35)28-33-31(24-25-34(33)40)20-17-15-13- 11-9-7-2/h15,17,24-25,28,31-32,35-36H,6-14,16,18-23,26-27,29-30H2,1-5H3/b17-15-, 33-28+/t31?,32-,35?,36?/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([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)