Structure Database (LMSD)

Common Name
Formononetin 7-O-rutinoside
Systematic Name
Synonyms
LM ID
LMPK12050018
Formula
C28H32O13
Exact Mass
Calculate m/z
576.184295
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)
ZSCRYAYQFLBRDF-ZUTPBCDKSA-N
InChi (Click to copy)
InChI=1S/C28H32O13/c1-12-20(29)23(32)25(34)27(39-12)38-11-19-22(31)24(33)26(35)28(41-19)40-15-7-8-16-18(9-15)37-10-17(21(16)30)13-3-5-14(36-2)6-4-13/h3-10,12,19-20,22-29,31-35H,11H2,1-2H3/t12-,19+,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=CC2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1

Other Databases

CHEBI ID
85135
METABOLOMICS ID
FLIA1AGS0006
PubChem CID
91666352

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 491.61
Topological Polar Surface Area 201.88
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 3.55
Molar Refractivity 145.81

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Created at
-
Updated at
13th Sep 2021