Structure Database (LMSD)

Systematic Name
5,7,3'-Trihydroxy-6,4',5'-trimethoxyflavanone
Synonyms
LM ID
LMPK12140637
Formula
C18H18O8
Exact Mass
Calculate m/z
362.10017
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
HMTSHCGCQPCGLA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H18O8/c1-23-14-5-8(4-10(20)17(14)24-2)12-6-9(19)15-13(26-12)7-11(21)18(25-3)16(15)22/h4-5,7,12,20-22H,6H2,1-3H3
SMILES (Click to copy)
C1(O)C=C2OC(C3C=C(OC)C(OC)=C(O)C=3)CC(=O)C2=C(O)C=1OC

Other Databases

METABOLOMICS ID
FL2FEGNS0003
PubChem CID
10713651

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 312.92
Topological Polar Surface Area 116.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 2.54
Molar Refractivity 89.85

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Updated at
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