Structure Database (LMSD)

HO O O OH OH OH
Common Name
Denticulaflavonol
Systematic Name
Synonyms
LM ID
LMPK12111996
Formula
C35H42O6
Exact Mass
Calculate m/z
558.29814
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
VLQNALFJVBGYOK-IFRROFPPSA-N
InChi (Click to copy)
InChI=1S/C35H42O6/c1-20(8-15-25-21(2)9-16-28-34(3,4)17-6-18-35(25,28)5)7-14-24-26(37)19-27-29(30(24)38)31(39)32(40)33(41-27)22-10-12-23(36)13-11-22/h7,10-13,19,25,28,36-38,40H,2,6,8-9,14-18H2,1,3-5H3/b20-7+
SMILES (Click to copy)
C12=C(O)C(C/C=C(/CCC3C(=C)CCC4C(C)(C)CCCC34C)\C)=C(O)C=C1OC(C1C=CC(O)=CC=1)=C(O)C2=O

References

Taxonomy Information

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

Other Databases

CHEBI ID
185217
METABOLOMICS ID
FL5FAANR0001
PubChem CID
10030667

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 545.90
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 9.25
Molar Refractivity 162.48

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Updated at
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