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	LMGP20019AAX
Common Name	PC(10:0/20:2(7E,14Z)(5Ep,9Ke,11OH){8,12})
Systematic Name	1-decanoyl-2-(5,6-epoxy-isoPE2)-sn-glycero-3-phosphocholine
Synonyms	PC(30:2(Ep,Ke,OH,ring)); PC(10:0/20:2(Ep,Ke,OH,ring))
Exact Mass	743.4374 (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	C38H66NO11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	YAZLIIWZMFMXPE-XNNAWSTISA-N
InChI	InChI=1S/C38H66NO11P/c1-6-8-10-12-14-16-18-22-37(42)46-28-30(29-48-51(44,45)47-2 5-24-39(3,4)5)49-38(43)23-19-21-35-36(50-35)26-32-31(33(40)27-34(32)41)20-17-15- 13-11-9-7-2/h15,17,26,30-31,33,35-36,40H,6-14,16,18-25,27-29H2,1-5H3/b17-15-,32- 26+/t30-,31?,33?,35?,36?/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC1OC1/C=C1/C(=O)CC(O)C/1C/C=C\CCCCC )=O)COC(CCCCCCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)