Structure Database (LMSD)

Common Name
Amorphigenin O-glucoside
Systematic Name
8'-Hydroxyrotenone O-glucoside
Synonyms
LM ID
LMPK12060002
Formula
C29H32O12
Exact Mass
Calculate m/z
572.18938
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Rotenoid flavonoids [PK1206]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
CCBXLSSQLOKUNL-MDNCYFHMSA-N
InChi (Click to copy)
InChI=1S/C29H32O12/c1-12(10-38-29-27(34)26(33)25(32)21(9-30)41-29)17-7-15-16(39-17)5-4-13-24(31)23-14-6-19(35-2)20(36-3)8-18(14)37-11-22(23)40-28(13)15/h4-6,8,17,21-23,25-27,29-30,32-34H,1,7,9-11H2,2-3H3/t17?,21-,22?,23?,25-,26+,27-,29-/m1/s1
SMILES (Click to copy)
C(CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)(C1OC2C=CC3C(=O)C4C5C(OCC4OC=3C=2C1)=CC(OC)=C(OC)C=5)=C

Other Databases

CHEBI ID
169360
METABOLOMICS ID
FLIF1LGF0001
PubChem CID
3144808

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 6
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 498.66
Topological Polar Surface Area 170.88
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 3.36
Molar Refractivity 145.00

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Created at
-
Updated at
31st May 2024