Structure Database (LMSD)

Common Name
Puerarin 4'-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12050011
Formula
C27H30O14
Exact Mass
Calculate m/z
578.16356
Status
Curated
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)
GZFMKWZQYRIRBD-WIQAIWCDSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c28-7-15-19(32)21(34)23(36)26(40-15)17-14(30)6-5-12-18(31)13(9-38-25(12)17)10-1-3-11(4-2-10)39-27-24(37)22(35)20(33)16(8-29)41-27/h1-6,9,15-16,19-24,26-30,32-37H,7-8H2/t15-,16-,19-,20-,21+,22+,23-,24-,26+,27-/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=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)C(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FLIA1ADS0001
PubChem CID
101259161

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 244.11
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 1.91
Molar Refractivity 142.40

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Created at
-
Updated at
18th Oct 2021