Structure Database (LMSD)

Systematic Name
4,6,4'-Trihydroxyaurone 4,6-di-O-glucoside
Synonyms
LM ID
LMPK12130029
Formula
C27H30O15
Exact Mass
Calculate m/z
594.158475
Status
Curated
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)
RSSFJTCTULDRID-LUXXHLONSA-N
InChi (Click to copy)
InChI=1S/C27H30O15/c28-8-16-20(32)22(34)24(36)26(41-16)38-12-6-13-18(19(31)15(39-13)5-10-1-3-11(30)4-2-10)14(7-12)40-27-25(37)23(35)21(33)17(9-29)42-27/h1-7,16-17,20-30,32-37H,8-9H2/b15-5-/t16-,17-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
SMILES (Click to copy)
c1cc(ccc1/C=C\1/C(=O)c2c(cc(cc2O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)O1)O

Other Databases

METABOLOMICS ID
FL1AAAGS0003
PubChem CID
42607761

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 502.79
Topological Polar Surface Area 251.50
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 15
logP 0.80
Molar Refractivity 142.37

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Created at
-
Updated at
13th Oct 2021