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	LMGP01019ABN
Common Name	PC(10:0/20:4(7E,10E,13E,16E))
Systematic Name	1-decanoyl-2-(7E,10E,13E,16E-eicosatetraenoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(30:4); PC(10:0_20:4)
Exact Mass	697.4683 (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	C38H68NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	IOGBFWBBPOVXRD-BWAQPXBYSA-N
InChI	InChI=1S/C38H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-25-27-29-31-38(41 )47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-13-11-9-7-2/h10, 12,15-16,18-19,21-22,36H,6-9,11,13-14,17,20,23-35H2,1-5H3/b12-10+,16-15+,19-18+, 22-21+/t36-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O)COC (CCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)