Structure Database (LMSD)

Systematic Name
6,4'-Dihydroxyaurone 4-O-rutinoside
Synonyms
LM ID
LMPK12130028
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]
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)
OEOFNNDYYLIDDI-TWTNJGHDSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-10-19(30)22(33)24(35)26(38-10)37-9-17-21(32)23(34)25(36)27(41-17)40-15-8-13(29)7-14-18(15)20(31)16(39-14)6-11-2-4-12(28)5-3-11/h2-8,10,17,19,21-30,32-36H,9H2,1H3/b16-6+/t10-,17+,19-,21+,22+,23-,24+,25+,26+,27+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)C=C(O)C=C2O/C(=C/C3C=CC(O)=CC=3)/C(=O)C=12

Other Databases

METABOLOMICS ID
FL1AAAGS0002
PubChem CID
42607760

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
24th Sep 2021