Structure Database (LMSD)

Systematic Name
5,7,4'-Trihydroxy-6,3',5'-trimethoxyisoflavone 7-O-glucoside
Synonyms
LM ID
LMPK12050416
Formula
C24H26O13
Exact Mass
Calculate m/z
522.137345
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
IQTVXXFPZRQDQT-DBPUZLCNSA-N
InChi (Click to copy)
InChI=1S/C24H26O13/c1-32-12-4-9(5-13(33-2)18(12)27)10-8-35-11-6-14(23(34-3)20(29)16(11)17(10)26)36-24-22(31)21(30)19(28)15(7-25)37-24/h4-6,8,15,19,21-22,24-25,27-31H,7H2,1-3H3/t15-,19-,21+,22-,24-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C(OC)=C(O)C2C(=O)C(C3C=C(OC)C(O)=C(OC)C=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAEGGS0002
PubChem CID
102076105

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 434.77
Topological Polar Surface Area 199.81
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 2.69
Molar Refractivity 128.46

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Created at
-
Updated at
19th Oct 2021