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	LMGP01011318
Common Name	PC(12:0/15:1(9Z))
Systematic Name	1-dodecanoyl-2-(9Z-pentadecenoyl)-sn-glycero-3-phosphocholine
Synonyms	PC(27:1); PC(12:0_15:1)
Exact Mass	661.4683 (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	C35H68NO8P
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphocholines [GP01]
Sub Class	Diacylglycerophosphocholines [GP0101]
PubChem Compound ID (CID)	-
InChIKey	YSNAHYZGRRYURZ-BSAOHMCWSA-N
InChI	InChI=1S/C35H68NO8P/c1-6-8-10-12-14-16-17-18-20-22-24-26-28-35(38)44-33(32-43-45 (39,40)42-30-29-36(3,4)5)31-41-34(37)27-25-23-21-19-15-13-11-9-7-2/h14,16,33H,6- 13,15,17-32H2,1-5H3/b16-14-/t33-/m1/s1
SMILES	[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCC)=O)COC(CCCCCCCCCCC)= O
MS Spectra	View MoNA MS spectra      Predict MS/MS spectrum (Neg. mode)
Status	Active (generated by computational methods)
Calculated physicochemical properties (?):
Heavy Atoms 45 Rings 0 Aromatic Rings 0 Rotatable Bonds 34   van der Waals Molecular Volume 707.29 Topological Polar Surface Area 111.19 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 9   logP 9.86 Molar Refractivity 183.17