Structure Database (LMSD)

Common Name
Aureusidin 4,6-diglucoside
Systematic Name
Synonyms
LM ID
LMPK12130036
Formula
C27H30O16
Exact Mass
Calculate m/z
610.15339
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
VKSREXJNZIANJD-UMUUNPGWSA-N
InChi (Click to copy)
InChI=1S/C27H30O16/c28-7-16-20(33)22(35)24(37)26(42-16)39-10-5-13-18(19(32)15(40-13)4-9-1-2-11(30)12(31)3-9)14(6-10)41-27-25(38)23(36)21(34)17(8-29)43-27/h1-6,16-17,20-31,33-38H,7-8H2/t16-,17-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
SMILES (Click to copy)
C12C(=O)C(=CC3C=C(O)C(O)=CC=3)OC=1C=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C=C2O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1

Other Databases

METABOLOMICS ID
FL1AACGS0005
PubChem CID
42607768

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 511.58
Topological Polar Surface Area 271.73
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 0.50
Molar Refractivity 144.04

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Created at
-
Updated at
13th Oct 2021