Structure Database (LMSD)

Common Name
Myrtillin
Systematic Name
2-(3,4,5-Trihydroxyphenyl)-3-(β-D-glucopyranosyloxy)-5,7-dihydroxy-1-benzopyrylium
Synonyms
  • Delphinidin 3-O-beta-D-glucopyranoside
  • Delphinin
  • Delphinidin 3-glucoside
LM ID
LMPK12010278
Formula
C21H21O12
Exact Mass
Calculate m/z
465.103305
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Hydrangea macrophylla (#23110)
Magnoliopsida (#3398)
Blueing of sepal colour of Hydrangea macrophylla,
Phytochemistry, 1985

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

Other Databases

Wikipedia
Myrtillin
KEGG ID
C12138
CHEBI ID
31463
METABOLOMICS ID
FL7AAGGL0002
PubChem CID
443650

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
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Updated at
6th Feb 2025