Structure Database (LMSD)

Common Name
Biochanin A 7-O-gentiobioside
Systematic Name
Synonyms
LM ID
LMPK12050221
Formula
C28H32O15
Exact Mass
Calculate m/z
608.174125
Status
Curated
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)
BZTCEZPKCUXMNG-APRWHZIJSA-N
InChi (Click to copy)
InChI=1S/C28H32O15/c1-38-12-4-2-11(3-5-12)14-9-39-16-7-13(6-15(30)19(16)20(14)31)41-28-26(37)24(35)22(33)18(43-28)10-40-27-25(36)23(34)21(32)17(8-29)42-27/h2-7,9,17-18,21-30,32-37H,8,10H2,1H3/t17-,18-,21-,22-,23+,24+,25-,26-,27-,28-/m1/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](CO)O2)O1)C1C=C(O)C2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAABGS0003
PubChem CID
102147925

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 509.19
Topological Polar Surface Area 242.34
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 2.51
Molar Refractivity 149.37

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Created at
-
Updated at
19th Oct 2021