Structure Database (LMSD)

Common Name
Myricetin 3-(3''-galloylrhamnoside)
Systematic Name
Synonyms
LM ID
LMPK12112446
Formula
C28H24O16
Exact Mass
Calculate m/z
616.10644
Status
Curated
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)
AHOPFKRXJRLLGF-KXYIXKPASA-N
InChi (Click to copy)
InChI=1S/C28H24O16/c1-8-19(35)25(43-27(40)10-4-15(33)21(37)16(34)5-10)23(39)28(41-8)44-26-22(38)18-12(30)6-11(29)7-17(18)42-24(26)9-2-13(31)20(36)14(32)3-9/h2-8,19,23,25,28-37,39H,1H3/t8-,19-,23+,25+,28-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=C(O)C=3)=C(O[C@H]3[C@H](O)[C@H](OC(C4C=C(O)C(O)=C(O)C=4)=O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAGGS0014
PubChem CID
101248998

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 4
Rotatable Bonds 6
Van der Waals Molecular Volume 496.52
Topological Polar Surface Area 279.34
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 3.51
Molar Refractivity 146.53

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Created at
-
Updated at
3rd Jan 2022