In-Silico Structure Database (LMISSD)

Common Name
PIP[3'](14:1(9Z)/19:0)
Systematic Name
1-(9Z-tetradecenoyl)-2-nonadecanoyl-sn-glycero-3-phosphoinositol-3-phosphate
LM ID
LMGP07019AMR
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
902.492166
Formula
C42H80O16P2
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]
Glycerophosphoinositol monophosphates [GP07]
Diacylglycerophosphoinositol monophosphates [GP0701]

String Representations

InChiKey (Click to copy)
JFPUNLSIWXOEBF-FBGWHCESSA-N
InChi (Click to copy)
InChI=1S/C42H80O16P2/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-36(44)56-34(32-54-35(43)30-28-26-24-22-20-14-12-10-8-6-4-2)33-55-60(52,53)58-42-39(47)37(45)38(46)41(40(42)48)57-59(49,50)51/h10,12,34,37-42,45-48H,3-9,11,13-33H2,1-2H3,(H,52,53)(H2,49,50,51)/b12-10-/t34-,37?,38?,39?,40?,41-,42+/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(O)C1O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases