In-Silico Structure Database (LMISSD)

OH OH O O O H O O O P HO O HO HO OH
Common Name
PI(10:0/18:0)
Systematic Name
1-decanoyl-2-octadecanoyl-sn-glycero-3-phosphoinositol
LM ID
LMGP06010965
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
754.463233
Formula
C37H71O13P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoinositols [GP06]
Diacylglycerophosphoinositols [GP0601]

String Representations

InChiKey (Click to copy)
PZXRZATZKVPBGN-JJBQLUTRSA-N
InChi (Click to copy)
InChI=1S/C37H71O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(39)49-29(27-47-30(38)25-23-21-19-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h29,32-37,40-44H,3-28H2,1-2H3,(H,45,46)/t29-,32?,33-,34?,35?,36?,37-/m1/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCC)=O

References

Comments
Yeast Metabolome Database (http://www.ymdb.ca)

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 1
Aromatic Rings 0
Rotatable Bonds 34
Van der Waals Molecular Volume 765.12
Topological Polar Surface Area 209.51
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 8.91
Molar Refractivity 198.11