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	LMGP01019B9S
Common Name	PC(18:3(9Z,12Z,15Z)/11:0)
Systematic Name	1-(9Z,12Z,15Z-octadecatrienoyl)-2-undecanoyl-sn-glycero-3-phosphocholine
Synonyms	PC(29:3); PC(11:0_18:3)
Exact Mass	685.4683 (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	C37H68NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	QIFREKBNEOIVQK-PYZXEOHJSA-N
InChI	InChI=1S/C37H68NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-22-24-25-27-29-36(39)43-33 -35(34-45-47(41,42)44-32-31-38(3,4)5)46-37(40)30-28-26-23-15-13-11-9-7-2/h8,10,1 4,16,18-19,35H,6-7,9,11-13,15,17,20-34H2,1-5H3/b10-8-,16-14-,19-18-/t35-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\C/ C=C\CC)=O
MS Spectra	-      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)