Structure Database (LMSD)

Common Name
Myricetin 3,3'-digalactoside
Systematic Name
Synonyms
LM ID
LMPK12112414
Formula
C27H30O18
Exact Mass
Calculate m/z
642.14322
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)
FEWRYXXFMHQZRI-CGNSGAMNSA-N
InChi (Click to copy)
InChI=1S/C27H30O18/c28-5-13-17(34)20(37)22(39)26(43-13)42-12-2-7(1-10(32)16(12)33)24-25(19(36)15-9(31)3-8(30)4-11(15)41-24)45-27-23(40)21(38)18(35)14(6-29)44-27/h1-4,13-14,17-18,20-23,26-35,37-40H,5-6H2/t13-,14-,17+,18+,20+,21+,22-,23-,26-,27+/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O4)C(O)=C(O)C=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAGGA0003
PubChem CID
102574989

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 518.26
Topological Polar Surface Area 314.03
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 0.97
Molar Refractivity 149.58

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Created at
-
Updated at
28th Nov 2021