Structure Database (LMSD)

OH HO O O
Common Name
Abyssinone IV
Systematic Name
Synonyms
LM ID
LMPK12140038
Formula
C25H28O4
Exact Mass
Calculate m/z
392.19876
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

CHEBI ID
186357
METABOLOMICS ID
FL2F1ANI0005
PubChem CID
4063835

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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