In-Silico Structure Database (LMISSD)

O H O O O P HO O O HO HO OH OH OH
Common Name
PI(O-18:0/20:1(11Z))
Systematic Name
1-octadecyl-2-(11Z-eicosenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06020035
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
878.624818
Formula
C47H91O12P
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)
DSVHEHXYUIWKPY-WMUSBYJNSA-N
InChi (Click to copy)
InChI=1S/C47H91O12P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(48)58-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)38-56-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,40,42-47,49-53H,3-16,18,20-39H2,1-2H3,(H,54,55)/b19-17-/t40-,42?,43-,44?,45?,46?,47-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=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 60
Rings 1
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 929.33
Topological Polar Surface Area 192.44
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 13.34
Molar Refractivity 244.53