Structure Database (LMSD)

Common Name
Herbacetin 8-(2'',3''-diacetylxyloside)
Systematic Name
Synonyms
LM ID
LMPK12113137
Formula
C24H22O13
Exact Mass
Calculate m/z
518.106045
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
XISTWCWMRYYNJX-DPNVXCLUSA-N
InChi (Click to copy)
InChI=1S/C24H22O13/c1-9(25)34-21-15(30)8-33-24(23(21)35-10(2)26)37-20-14(29)7-13(28)16-17(31)18(32)19(36-22(16)20)11-3-5-12(27)6-4-11/h3-7,15,21,23-24,27-30,32H,8H2,1-2H3/t15-,21+,23-,24+/m1/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](OC(=O)C)[C@@H](OC(C)=O)[C@H](O)CO2)C2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFAGS0023
PubChem CID
44259953

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 429.49
Topological Polar Surface Area 204.49
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 13
logP 3.57
Molar Refractivity 124.71

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Created at
-
Updated at
12th Apr 2022