Structure Database (LMSD)

O O O OH O
Common Name
Crotaoprostrin
Systematic Name
2'-Hydroxy-3,4,5-methoxychalcone
Synonyms
LM ID
LMPK12120198
Formula
C18H18O5
Exact Mass
Calculate m/z
314.115425
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
SRSBUHVXNLHWHU-CMDGGOBGSA-N
InChi (Click to copy)
InChI=1S/C18H18O5/c1-21-16-10-12(11-17(22-2)18(16)23-3)8-9-15(20)13-6-4-5-7-14(13)19/h4-11,19H,1-3H3/b9-8+
SMILES (Click to copy)
C1C=C(O)C(C(/C=C/C2C=C(OC)C(OC)=C(OC)C=2)=O)=CC=1

References

Taxonomy Information

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

Other Databases

CHEBI ID
185812
METABOLOMICS ID
FL1C9GNS0001
PubChem CID
5709436

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 2
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 296.27
Topological Polar Surface Area 64.99
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.31
Molar Refractivity 87.57

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Updated at
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