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	LMGP01019ABU
Common Name	PC(10:0/22:5(4Z,7Z,10Z,13Z,16Z))
Systematic Name	1-decanoyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(32:5); PC(10:0_22:5)
Exact Mass	723.4839 (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	C40H70NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	FBERJIAAPKURNW-AIXKBLIOSA-N
InChI	InChI=1S/C40H70NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33 -40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-13-11-9-7- 2/h14-15,17-18,20-21,23-24,27,29,38H,6-13,16,19,22,25-26,28,30-37H2,1-5H3/b15-14 -,18-17-,21-20-,24-23-,29-27-/t38-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)= O)COC(CCCCCCCCC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)