Structure Database (LMSD)

Common Name
4-Hydroxyderricin
Systematic Name
Synonyms
LM ID
LMPK12120041
Formula
C21H22O4
Exact Mass
Calculate m/z
338.15181
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
XDKYBPGIBVMHHB-KPKJPENVSA-N
InChi (Click to copy)
InChI=1S/C21H22O4/c1-14(2)4-10-18-20(25-3)13-11-17(21(18)24)19(23)12-7-15-5-8-16(22)9-6-15/h4-9,11-13,22,24H,10H2,1-3H3/b12-7+
SMILES (Click to copy)
C1=CC(O)=CC=C1/C=C/C(=O)C1C(O)=C(C/C=C(\C)/C)C(OC)=CC=1

Other Databases

CHEBI ID
185630
METABOLOMICS ID
FL1C1ANI0004
PubChem CID
6438503

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 2
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 336.74
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.51
Molar Refractivity 99.27

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Updated at
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