Structure Database (LMSD)
Common Name
spinosic acid A
Systematic Name
3β,19β-dihydroxyolean-12-en-28-oic acid
Synonyms
- Spinossaeure
No other lipid differing only in stereochemistry/bond geometry found
3D model of spinosic acid A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
Level 4 Class
String Representations
InChiKey (Click to copy)
KFALHTDSQSJCFC-HFYZCPLSSA-N
InChi (Click to copy)
InChI=1S/C30H48O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23+,27-,28+,29+,30-/m0/s1
SMILES (Click to copy)
[C@@]12([C@]3(C)CC[C@]4(C(=O)O)[C@@]([H])([C@@H](O)C(C)(C)CC4)C3=CC[C@]1([H])[C@]1(C)[C@]([H])(C(C)(C)[C@@H](O)CC1)CC2)C
References
Calculated Physicochemical Properties
Heavy Atoms
34
Rings
5
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
495.64
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
6.78
Molar Refractivity
135.10
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Created at
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Updated at
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