In-Silico Structure Database (LMISSD)

Common Name
PI(14:1(9Z)/15:1(9Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-(9Z-pentadecenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06010081
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
764.447583
Formula
C38H69O13P
Predict MS/MS spectrum (Neg. Mode)
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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)
AUNRHFBRXYYCAZ-AZPWAFIVSA-N
InChi (Click to copy)
InChI=1S/C38H69O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32(40)50-30(28-48-31(39)26-24-22-20-18-16-14-12-10-8-6-4-2)29-49-52(46,47)51-38-36(44)34(42)33(41)35(43)37(38)45/h10-13,30,33-38,41-45H,3-9,14-29H2,1-2H3,(H,46,47)/b12-10-,13-11-/t30-,33?,34-,35?,36?,37?,38-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 1
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 777.14
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 8.85
Molar Refractivity 202.53