Structure Database (LMSD)

Common Name
Kolaflavanone
Systematic Name
Synonyms
LM ID
LMPK12040002
Formula
C31H24O12
Exact Mass
Calculate m/z
588.12678
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Biflavonoids and polyflavonoids [PK1204]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Garcinia kola (#469930)
Magnoliopsida (#3398)
Extractives from guttiferae. Part 34. Kolaflavanone, a new biflavanone from the nuts of Garcinia kola Heckel. Applications of 13C nuclear magnetic resonance in elucidation of the structures of flavonoids,
J. Chem. Soc., Perkin Trans. 1, 1978

String Representations

InChiKey (Click to copy)
GJWXCPDVDRIBKP-CNTBMXMRSA-N
InChi (Click to copy)
InChI=1S/C31H24O12/c1-41-20-7-4-13(8-16(20)34)30-28(40)27(39)24-19(37)11-18(36)23(31(24)43-30)25-26(38)22-17(35)9-15(33)10-21(22)42-29(25)12-2-5-14(32)6-3-12/h2-11,25,28-30,32-37,40H,1H3/t25-,28-,29+,30+/m0/s1
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=CC(O)=CC=3)[C@@H](C3=C(O)C=C(O)C4C(=O)[C@H](O)[C@@H](C5=CC=C(OC)C(O)=C5)OC3=4)C(=O)C=2C(O)=C1

Other Databases

KEGG ID
C09761
CHEBI ID
28521
PubChem CID
155169

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 6
Aromatic Rings 4
Rotatable Bonds 4
Van der Waals Molecular Volume 495.62
Topological Polar Surface Area 207.58
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 3.99
Molar Refractivity 146.97

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Created at
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Updated at
21st Mar 2024