In-Silico Structure Database (LMISSD)

Common Name
PI(O-18:0/16:0)
Systematic Name
1-octadecyl-2-hexadecanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06020074
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
824.577868
Formula
C43H85O12P
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]
1-alkyl,2-acylglycerophosphoinositols [GP0602]

String Representations

InChiKey (Click to copy)
CUDWRMXPOSPWCB-PBYYAGTFSA-N
InChi (Click to copy)
InChI=1S/C43H85O12P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-52-34-36(35-53-56(50,51)55-43-41(48)39(46)38(45)40(47)42(43)49)54-37(44)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h36,38-43,45-49H,3-35H2,1-2H3,(H,50,51)/t36-,38?,39-,40?,41?,42?,43-/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)COCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 1
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 862.77
Topological Polar Surface Area 192.44
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 12.01
Molar Refractivity 226.16