In-Silico Structure Database (LMISSD)

Common Name
PI(10:0/16:0)
Systematic Name
1-decanoyl-2-hexadecanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010963
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
726.431933
Formula
C35H67O13P
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]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]

String Representations

InChiKey (Click to copy)
SMDPNBCCUXNOFT-MFABATAQSA-N
InChi (Click to copy)
InChI=1S/C35H67O13P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29(37)47-27(25-45-28(36)23-21-19-17-10-8-6-4-2)26-46-49(43,44)48-35-33(41)31(39)30(38)32(40)34(35)42/h27,30-35,38-42H,3-26H2,1-2H3,(H,43,44)/t27-,30?,31-,32?,33?,34?,35-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCC)=O

References

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

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 1
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 730.52
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 8.13
Molar Refractivity 188.87