Structure Database (LMSD)

Common Name
Delphin
Systematic Name
Delphinidin 3,5-diglucoside
Synonyms
LM ID
LMPK12010283
Formula
C27H31O17
Exact Mass
Calculate m/z
627.15613
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)
XCTGXGVGJYACEI-LCENJUANSA-O
InChi (Click to copy)
InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/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[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

KEGG ID
C16312
HMDB ID
HMDB0030693
CHEBI ID
55455
METABOLOMICS ID
FL7AAGGL0007
PubChem CID
10100906

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 510.79
Topological Polar Surface Area 295.12
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 17
logP 0.99
Molar Refractivity 147.61

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Created at
-
Updated at
11th Sep 2021