In-Silico Structure Database (LMISSD)

O O H O O O + N P _ O O O
Common Name
PC(10:0/16:1(9Z))
Systematic Name
1-decanoyl-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01012126
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
647.452607
Formula
C34H66NO8P
Predict MS/MS spectrum (Neg. Mode)
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
Diacylglycerophosphocholines [GP0101]

String Representations

InChiKey (Click to copy)
DDDLUEHUXWOWFA-RODWKEFJSA-N
InChi (Click to copy)
InChI=1S/C34H66NO8P/c1-6-8-10-12-14-15-16-17-18-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35(3,4)5)30-40-33(36)26-24-22-20-13-11-9-7-2/h15-16,32H,6-14,17-31H2,1-5H3/b16-15-/t32-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCC)=O

References

Comments
Yeast Metabolome Database (http://www.ymdb.ca)

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 0
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 689.99
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 9.47
Molar Refractivity 178.55