Structure Database (LMSD)

Common Name
Aervanone
Systematic Name
(2S)-8-β-D-Galactopyranosyl-2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12140020
Formula
C21H22O9
Exact Mass
Calculate m/z
418.126385
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
WSJDTGQWBASAKN-QSKLSLQMSA-N
InChi (Click to copy)
InChI=1S/C21H22O9/c22-8-15-17(26)18(27)19(28)21(30-15)16-12(24)6-5-11-13(25)7-14(29-20(11)16)9-1-3-10(23)4-2-9/h1-6,14-15,17-19,21-24,26-28H,7-8H2/t14-,15+,17-,18-,19+,21-/m0/s1
SMILES (Click to copy)
C1(O)=C([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C2O[C@H](C3C=CC(O)=CC=3)CC(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL2F1ACS0001
PubChem CID
42607801

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 361.25
Topological Polar Surface Area 161.05
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 1.75
Molar Refractivity 103.79

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Updated at
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