Structure Database (LMSD)

HO OH OH HO O O
Common Name
Tomentosanol D
Systematic Name
5,7,4'-Trihydroxy-8-(2-hydroxy-3-methylbutyl-3-enyl)flavanone
Synonyms
LM ID
LMPK12140300
Formula
C20H20O6
Exact Mass
Calculate m/z
356.12599
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
BCWBBALYWWRPII-IBYPIGCZSA-N
InChi (Click to copy)
InChI=1S/C20H20O6/c1-10(2)14(22)7-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)11-3-5-12(21)6-4-11/h3-6,8,14,18,21-24H,1,7,9H2,2H3/t14?,18-/m0/s1
SMILES (Click to copy)
C1(O)C(CC(C(C)=C)O)=C2O[C@H](C3C=CC(O)=CC=3)CC(=O)C2=C(O)C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2FAANI0026
PubChem CID
42607933

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 327.30
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 3.28
Molar Refractivity 95.23

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Updated at
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