In-Silico Structure Database (LMISSD)

O H O O O P HO O O HO HO OH OH OH
Common Name
PI(O-18:0/18:1(9Z))
Systematic Name
1-octadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoinositol
LM ID
LMGP06020028
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
850.593518
Formula
C45H87O12P
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)
BHLBQLXWADDHIE-WVSHHQQKSA-N
InChi (Click to copy)
InChI=1S/C45H87O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-54-36-38(37-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51)56-39(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38,40-45,47-51H,3-17,19,21-37H2,1-2H3,(H,52,53)/b20-18-/t38-,40?,41-,42?,43?,44?,45-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCC/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 58
Rings 1
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 894.73
Topological Polar Surface Area 192.44
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 12.56
Molar Refractivity 235.30