Structure Database (LMSD)

O O O O OH O O
Common Name
Heteroflavanone B
Systematic Name
Synonyms
LM ID
LMPK12140479
Formula
C24H28O7
Exact Mass
Calculate m/z
428.183505
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)
CQHDMUSZBYPHBO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H28O7/c1-13(2)7-8-15-18(28-4)11-16(25)22-17(26)12-21(31-24(15)22)23-19(29-5)9-14(27-3)10-20(23)30-6/h7,9-11,21,25H,8,12H2,1-6H3
SMILES (Click to copy)
C1C(OC)=C(C/C=C(\C)/C)C2OC(C3C(OC)=CC(OC)=CC=3OC)CC(=O)C=2C=1O

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0040836
CHEBI ID
169821
METABOLOMICS ID
FL2FALNI0018
PubChem CID
42608026

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 405.29
Topological Polar Surface Area 85.52
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 4.64
Molar Refractivity 116.21

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Updated at
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