Structure Database (LMSD)

Common Name
Kolaflavanone
Systematic Name
Synonyms
LM ID
LMPK12040002
Status
Active
Exact Mass
Calculate m/z
588.12678
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

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
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