Structure Database (LMSD)

O HO OH OH O
Common Name
5-Deoxyhomoflemingin
Systematic Name
Synonyms
LM ID
LMPK12120129
Formula
C26H30O5
Exact Mass
Calculate m/z
422.209325
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)
YSYFTTIXVZNEHP-DDSGDGAWSA-N
InChi (Click to copy)
InChI=1S/C26H30O5/c1-17(2)8-7-9-18(3)12-14-20-25(29)21(16-24(31-4)26(20)30)23(28)15-13-19-10-5-6-11-22(19)27/h5-6,8,10-13,15-16,27,29-30H,7,9,14H2,1-4H3/b15-13+,18-12+
SMILES (Click to copy)
C1=CC=CC(O)=C1/C=C/C(=O)C1C(O)=C(C/C=C(\C)/CC/C=C(\C)/C)C(O)=C(OC)C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C28NI0001
PubChem CID
5376785

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 2
Aromatic Rings 2
Rotatable Bonds 9
Van der Waals Molecular Volume 429.39
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.94
Molar Refractivity 123.92

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Updated at
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