Structure Database (LMSD)

Common Name
8-C-Glucosylorobol
Systematic Name
5,7,3',4'-Tetrahydroxyisoflavone 8-C-glucoside
Synonyms
LM ID
LMPK12050230
Formula
C21H20O11
Exact Mass
Calculate m/z
448.100565
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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/
Dalbergia nitidula (#1265830)
Magnoliopsida (#3398)
Synthesis of the pyranoisoflavonoid, heminitidulan. Isoflavanoid and rotenoid glycosides from the bark of Dalbergia nitidula Welw. exBak.,
J Chem Soc Perkin Trans 1, 1980

String Representations

InChiKey (Click to copy)
FONGWVNORDOJFQ-FFYOZGDPSA-N
InChi (Click to copy)
InChI=1S/C21H20O11/c22-5-13-17(28)18(29)19(30)21(32-13)15-12(26)4-11(25)14-16(27)8(6-31-20(14)15)7-1-2-9(23)10(24)3-7/h1-4,6,13,17-19,21-26,28-30H,5H2/t13-,17-,18+,19-,21+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC=C(C3C=C(O)C(O)=CC=3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FLIAACCS0001
PubChem CID
21676216

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 365.29
Topological Polar Surface Area 203.35
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 11
logP 2.13
Molar Refractivity 109.95

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Created at
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Updated at
19th May 2025