Structure Database (LMSD)

Common Name
Myricetin 3-(2''-galloylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112461
Formula
Exact Mass
Calculate m/z
632.101355
Status
Curated

Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
QYLKPOARSREGIU-FFVLWRMUSA-N
InChi (Click to copy)
InChI=1S/C28H24O17/c29-7-17-21(38)23(40)26(44-27(41)9-3-14(34)20(37)15(35)4-9)28(43-17)45-25-22(39)18-11(31)5-10(30)6-16(18)42-24(25)8-1-12(32)19(36)13(33)2-8/h1-6,17,21,23,26,28-38,40H,7H2/t17-,21-,23+,26-,28+/m1/s1
SMILES (Click to copy)
C1C(O)=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](OC(=O)C3C=C(O)C(O)=C(O)C=3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 505.31
Topological Polar Surface Area 299.57
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 17
logP 2.76
Molar Refractivity 148.43

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Created at
-
Updated at
3rd Jan 2022