Structure Database (LMSD)

O O HO HO OH O OH OH OH HO O OH OH
Common Name
Manniflavanone
Systematic Name
Synonyms
LM ID
LMPK12040007
Formula
C30H22O13
Exact Mass
Calculate m/z
590.106045
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

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
C09763
PubChem CID
198549

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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