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	LMGP01019AG8
Common Name	PC(13:0/11:0)
Systematic Name	1-tridecanoyl-2-undecanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(24:0); PC(11:0_13:0)
Exact Mass	621.4370 (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	C32H64NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	IWLSXHGGMHVOCX-SSEXGKCCSA-N
InChI	InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-17-19-20-22-24-31(34)38-28-30(29-40-42(36 ,37)39-27-26-33(3,4)5)41-32(35)25-23-21-18-15-13-11-9-7-2/h30H,6-29H2,1-5H3/t30- /m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)