Structure Database (LMSD)

Common Name
Trifolirhizin 6'-monoacetate
Systematic Name
Synonyms
  • 6'-O-Acetyltrifolirhizin
LM ID
LMPK12070035
Formula
C24H24O11
Exact Mass
Calculate m/z
488.131865
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Sophora prostrata (#76398)
Magnoliopsida (#3398)
Trifolirhizin 6′-monoacetate, a new glycoside from the roots of Sophora subprostrata,
Phytochemistry, 1976

String Representations

InChiKey (Click to copy)
VSTCVIKTKRJCOT-WSQBDOHUSA-N
InChi (Click to copy)
InChI=1S/C24H24O11/c1-10(25)29-8-19-20(26)21(27)22(28)24(35-19)33-11-2-3-12-15(4-11)30-7-14-13-5-17-18(32-9-31-17)6-16(13)34-23(12)14/h2-6,14,19-24,26-28H,7-9H2,1H3/t14-,19+,20+,21-,22+,23-,24+/m0/s1
SMILES (Click to copy)
[H][C@]12[C@](C3=C(C=C(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(=O)C)C=C3)OC1)(OC1=C2C=C2C(=C1)OCO2)[H]

Other Databases

METABOLOMICS ID
FLID1CGS0004
PubChem CID
137659248

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 6
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 406.01
Topological Polar Surface Area 152.72
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 11
logP 2.78
Molar Refractivity 118.09

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Created at
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Updated at
12th Apr 2022