Structure Database (LMSD)

Common Name
Acacetin 7-glucosyl-(1->4)-xyloside
Systematic Name
Synonyms
LM ID
LMPK12110461
Formula
C27H30O14
Exact Mass
Calculate m/z
578.16356
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)
KJVIZXZUFRNXOE-AMZWWYGNSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-36-12-4-2-11(3-5-12)16-8-15(30)20-14(29)6-13(7-17(20)39-16)38-26-24(34)22(32)19(10-37-26)41-27-25(35)23(33)21(31)18(9-28)40-27/h2-8,18-19,21-29,31-35H,9-10H2,1H3/t18-,19-,21-,22+,23+,24-,25-,26+,27+/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)CO2)C=C2OC(C3C=CC(OC)=CC=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FABGS0017
PubChem CID
101422419

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 222.11
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.86
Molar Refractivity 142.85

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Created at
-
Updated at
21st Dec 2021