Structure Database (LMSD)

Systematic Name
7,3',4'-Trihydroxyflavone 7-rutinoside
Synonyms
LM ID
LMPK12110039
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)
XEGFGSKULOVWMZ-GPAYOWEBSA-N
InChi (Click to copy)
InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-19-21(32)23(34)25(36)27(41-19)39-12-3-4-13-15(29)8-17(40-18(13)7-12)11-2-5-14(28)16(30)6-11/h2-8,10,19-28,30-36H,9H2,1H3/t10-,19+,20-,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)=CC2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FL3F1CGS0003
PubChem CID
101422416

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 483.10
Topological Polar Surface Area 233.11
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 2.95
Molar Refractivity 142.58

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Created at
-
Updated at
24th Sep 2021