Structure Database (LMSD)
Common Name
Abyssinone IV
Systematic Name
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Abyssinone IV
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
JBQLRZGPTDOWQA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H28O4/c1-15(2)5-7-17-11-19(12-18(25(17)28)8-6-16(3)4)23-14-22(27)21-10-9-20(26)13-24(21)29-23/h5-6,9-13,23,26,28H,7-8,14H2,1-4H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(C/C=C(/C)\C)C(O)=C(C/C=C(\C)/C)C=3)CC(=O)C=2C=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
3
Aromatic Rings
2
Rotatable Bonds
5
Van der Waals Molecular Volume
393.58
Topological Polar Surface Area
68.83
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
5.82
Molar Refractivity
114.80
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Updated at
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