Structure Database (LMSD)

Common Name
Puerarin 4',6''-diacetate
Systematic Name
Synonyms
LM ID
LMPK12050007
Formula
C25H24O11
Exact Mass
Calculate m/z
500.131865
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)
ZYCMROZQHVXPBT-FLYQRFDZSA-N
InChi (Click to copy)
InChI=1S/C25H24O11/c1-11(26)33-10-18-21(30)22(31)23(32)25(36-18)19-17(28)8-7-15-20(29)16(9-34-24(15)19)13-3-5-14(6-4-13)35-12(2)27/h3-9,18,21-23,25,28,30-32H,10H2,1-2H3/t18-,21-,22+,23-,25+/m1/s1
SMILES (Click to copy)
C1(O)=C([C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O2)C2OC=C(C3C=CC(OC(C)=O)=CC=3)C(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FLIA1ACS0003
PubChem CID
46892850

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 429.21
Topological Polar Surface Area 175.03
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 11
logP 3.51
Molar Refractivity 125.81

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Created at
-
Updated at
18th Oct 2021