Structure Database (LMSD)

Common Name
4-Hydroxyhomopterocarpin
Systematic Name
Synonyms
  • Melilotocarpan A
LM ID
LMPK12070072
Formula
C17H16O5
Exact Mass
Calculate m/z
300.099775
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

String Representations

InChiKey (Click to copy)
YHSXPHNOIMTWTH-LRDDRELGSA-N
InChi (Click to copy)
InChI=1S/C17H16O5/c1-19-9-3-4-10-12-8-21-17-11(16(12)22-14(10)7-9)5-6-13(20-2)15(17)18/h3-7,12,16,18H,8H2,1-2H3/t12-,16-/m0/s1
SMILES (Click to copy)
C1(OC)=C(O)C2OC[C@@]3([H])C4C=CC(OC)=CC=4O[C@@]3([H])C=2C=C1

References

Taxonomy Information

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

Other Databases

KEGG ID
C10461
CHEBI ID
1867
METABOLOMICS ID
FLID3ANS0001
PubChem CID
442792

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 259.53
Topological Polar Surface Area 61.29
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 3.30
Molar Refractivity 79.75

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Updated at
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