Structure Database (LMSD)

Common Name
Formononetin 7-O-laminaribioside
Systematic Name
Synonyms
LM ID
LMPK12050019
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)
FIIYLNUSFHWRAF-WITZSWEQSA-N
InChi (Click to copy)
InChI=1S/C28H32O14/c1-37-13-4-2-12(3-5-13)16-11-38-17-8-14(6-7-15(17)20(16)31)39-28-25(36)26(22(33)19(10-30)41-28)42-27-24(35)23(34)21(32)18(9-29)40-27/h2-8,11,18-19,21-30,32-36H,9-10H2,1H3/t18-,19-,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]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)[C@H](O)[C@@H](CO)O1)C1C=CC2C(=O)C(C3C=CC(OC)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIA1AGS0007
PubChem CID
101428250

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 500.40
Topological Polar Surface Area 222.11
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.80
Molar Refractivity 147.71

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Created at
-
Updated at
19th Oct 2021