Structure Database (LMSD)

Common Name
Pueraria glycoside 2
Systematic Name
Synonyms
  • Puerarin 6''-O-xyloside
LM ID
LMPK12050009
Formula
C26H28O13
Exact Mass
Calculate m/z
548.152995
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)
YCFQXQCEEPCZMO-KATYHMCLSA-N
InChi (Click to copy)
InChI=1S/C26H28O13/c27-11-3-1-10(2-4-11)13-7-36-24-12(18(13)30)5-6-14(28)17(24)25-22(34)21(33)20(32)16(39-25)9-38-26-23(35)19(31)15(29)8-37-26/h1-7,15-16,19-23,25-29,31-35H,8-9H2/t15-,16-,19+,20-,21+,22-,23-,25+,26+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)O2)C2OC=C(C3C=CC(O)=CC=3)C(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FLIA1ACS0005
PubChem CID
100990912

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 5
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 457.01
Topological Polar Surface Area 223.88
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 2.61
Molar Refractivity 135.78

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Created at
-
Updated at
18th Oct 2021