Structure Database (LMSD)

Common Name
Puerarin 6''-acetate
Systematic Name
Synonyms
LM ID
LMPK12050006
Status
Active
Exact Mass
Calculate m/z
458.1213
Formula
C23H22O10
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

String Representations

InChiKey (Click to copy)
WXJZLIXXIFBNNP-CKSGFJDPSA-N
InChi (Click to copy)
InChI=1S/C23H22O10/c1-10(24)31-9-16-19(28)20(29)21(30)23(33-16)17-15(26)7-6-13-18(27)14(8-32-22(13)17)11-2-4-12(25)5-3-11/h2-8,16,19-21,23,25-26,28-30H,9H2,1H3/t16-,19-,20+,21-,23+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O2)C2OC=C(C3C=CC(O)=CC=3)C(=O)C=2C=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FLIA1ACS0002
PubChem CID
44257208

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 388.46
Topological Polar Surface Area 168.96
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 10
logP 3.29
Molar Refractivity 116.16

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Created at
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Updated at
18th Oct 2021