Structure Database (LMSD)

Common Name
Myrtillin
Systematic Name
Delphinidin 3-O-β-D-glucopyranoside
Synonyms
LM ID
LMPK12010278
Status
Active
Exact Mass
Calculate m/z
465.103305
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
XENHPQQLDPAYIJ-PEVLUNPASA-O
InChi (Click to copy)
InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(O)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1

References

Taxonomy Information

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

Other Databases

Wikipedia
KEGG ID
CHEBI ID
METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 375.40
Topological Polar Surface Area 213.90
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 12
logP 1.80
Molar Refractivity 111.83

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Created at
-
Updated at
4th Jun 2021