Structure Database (LMSD)

Systematic Name
6-Hydroxydelphinidin 3-glucoside
Synonyms
LM ID
LMPK12010431
Formula
C21H21O13
Exact Mass
Calculate m/z
481.09822
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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/

String Representations

InChiKey (Click to copy)
AHZRLDWIGPWRSX-WXPOUNOZSA-O
InChi (Click to copy)
InChI=1S/C21H20O13/c22-5-13-17(29)18(30)19(31)21(34-13)33-12-3-7-11(4-10(25)16(28)14(7)26)32-20(12)6-1-8(23)15(27)9(24)2-6/h1-4,13,17-19,21-22,29-31H,5H2,(H5-,23,24,25,26,27,28)/p+1/t13-,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)=C1O

Other Databases

METABOLOMICS ID
FL7AEGGL0003
PubChem CID
101192439

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 384.19
Topological Polar Surface Area 234.13
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 13
logP 1.51
Molar Refractivity 113.49

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Created at
-
Updated at
23rd Sep 2021