Structure Database (LMSD)

Common Name
Biochanin A 7-O-rutinoside
Systematic Name
Synonyms
LM ID
LMPK12050220
Formula
C28H32O14
Exact Mass
Calculate m/z
592.17921
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)
WWSNSDWQADMAJB-BCECXGKMSA-N
InChi (Click to copy)
InChI=1S/C28H32O14/c1-11-20(30)23(33)25(35)27(40-11)39-10-18-22(32)24(34)26(36)28(42-18)41-14-7-16(29)19-17(8-14)38-9-15(21(19)31)12-3-5-13(37-2)6-4-12/h3-9,11,18,20,22-30,32-36H,10H2,1-2H3/t11-,18+,20-,22+,23+,24-,25+,26+,27+,28+/m0/s1
SMILES (Click to copy)
O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)O1)C1C=C(O)C2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAABGS0002
PubChem CID
97952641

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 500.40
Topological Polar Surface Area 222.11
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 3.25
Molar Refractivity 147.47

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Created at
-
Updated at
13th Sep 2021