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	LMGP20019AAF
Common Name	PC(10:0/12:1(10E)(9OH,12OH,12Ke))
Systematic Name	1-decanoyl-2-(9-hydroxy-11-carboxy-10E-undecenoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(22:1(OH2,Ke)); PC(10:0/12:1(OH2,Ke))
Exact Mass	637.3591 (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	C30H56NO11P
Category	Glycerophospholipids [GP]
Main Class	Oxidized glycerophospholipids [GP20]
Sub Class	Oxidized glycerophosphocholines [GP2001]
PubChem Compound ID (CID)	-
InChIKey	KKCQUNAKSZAMLB-AYKKZRDMSA-N
InChI	InChI=1S/C30H56NO11P/c1-5-6-7-8-9-12-15-18-29(35)39-24-27(25-41-43(37,38)40-23-2 2-31(2,3)4)42-30(36)19-16-13-10-11-14-17-26(32)20-21-28(33)34/h20-21,26-27,32H,5 -19,22-25H2,1-4H3,(H-,33,34,37,38)/b21-20+/t26?,27-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCC(O)/C=C/C(=O)O)=O)COC(CCCCCCCC C)=O
MS Spectra	-
Status	Active (generated by computational methods)