Structure Database (LMSD)

Common Name
Manniflavanone
Systematic Name
Synonyms
LM ID
LMPK12040007
Status
Active
Exact Mass
Calculate m/z
590.106045
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)
UKRJEVDCOVVSAB-BENTYHEHSA-N
InChi (Click to copy)
InChI=1S/C30H22O13/c31-12-7-17(36)21-20(8-12)42-28(10-1-3-13(32)15(34)5-10)24(25(21)39)22-18(37)9-19(38)23-26(40)27(41)29(43-30(22)23)11-2-4-14(33)16(35)6-11/h1-9,24,27-29,31-38,41H/t24-,27-,28+,29+/m0/s1
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=C(O)C(O)=CC=3)[C@@H](C3=C(O)C=C(O)C4C(=O)[C@H](O)[C@@H](C5=CC=C(O)C(O)=C5)OC3=4)C(=O)C=2C(O)=C1

References

Other Databases

KEGG ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 6
Aromatic Rings 4
Rotatable Bonds 3
Van der Waals Molecular Volume 487.11
Topological Polar Surface Area 238.81
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 13
logP 3.40
Molar Refractivity 143.75

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Created at
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Updated at
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