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	LMGP20019AAJ
Common Name	PC(10:0/13:3(5Z,8E,11E)(10OH,13Ke))
Systematic Name	1-decanoyl-2-(10-hydroxy-13-oxo-5Z,8E,11E-tridecatrienoyl)-sn-glycero-3- phosphocholine
Synonyms	PC(23:3(OH,Ke)); PC(10:0/13:3(OH,Ke))
Exact Mass	631.3485 (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	C31H54NO10P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	VDZLZOANMZEEBA-HCJLSPPSSA-N
InChI	InChI=1S/C31H54NO10P/c1-5-6-7-8-9-13-16-21-30(35)39-26-29(27-41-43(37,38)40-25-2 3-32(2,3)4)42-31(36)22-17-14-11-10-12-15-19-28(34)20-18-24-33/h10-11,15,18-20,24 ,28-29,34H,5-9,12-14,16-17,21-23,25-27H2,1-4H3/b11-10-,19-15+,20-18+/t28?,29-/m1 /s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C/C=C/C(O)/C=C/C=O)=O)COC(CCCC CCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)