Structure Database (LMSD)

O HO HO HO O O HO OH O OH HO HO O O
Systematic Name
6,4'-Dihydroxyaurone-4-O-neohesperidoside
Synonyms
LM ID
LMPK12130030
Formula
C27H30O14
Exact Mass
Calculate m/z
578.16356
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
BHJZUXDFACAILR-VJYSIVMESA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-10-19(31)22(34)24(36)26(37-10)41-25-23(35)21(33)17(9-28)40-27(25)39-15-8-13(30)7-14-18(15)20(32)16(38-14)6-11-2-4-12(29)5-3-11/h2-8,10,17,19,21-31,33-36H,9H2,1H3/b16-6-/t10-,17+,19-,21+,22+,23-,24+,25+,26-,27+/m0/s1
SMILES (Click to copy)
C1(O)C=C2OC(=CC3C=CC(O)=CC=3)C(=O)C2=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1AAAGS0004
PubChem CID
42607762

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 494.00
Topological Polar Surface Area 231.27
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 1.89
Molar Refractivity 140.38

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Created at
-
Updated at
13th Oct 2021