In-Silico Structure Database (LMISSD)

O H O O O P HO O O HO HO OH OH OH
Common Name
PI(O-18:0/15:0)
Systematic Name
1-octadecyl-2-pentadecanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06020023
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
810.562218
Formula
C42H83O12P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
1-alkyl,2-acylglycerophosphoinositols [GP0602]

String Representations

InChiKey (Click to copy)
KVIMWVSDPDLHQY-RJEOKUNHSA-N
InChi (Click to copy)
InChI=1S/C42H83O12P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-51-33-35(53-36(43)31-29-27-25-23-21-16-14-12-10-8-6-4-2)34-52-55(49,50)54-42-40(47)38(45)37(44)39(46)41(42)48/h35,37-42,44-48H,3-34H2,1-2H3,(H,49,50)/t35-,37?,38-,39?,40?,41?,42-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCC)=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 55
Rings 1
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 845.47
Topological Polar Surface Area 192.44
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 11.62
Molar Refractivity 221.54