Structure Database (LMSD)

Systematic Name
Delphinidin 3,3'-di-glucoside-5-(6-caffeoylglucoside)
Synonyms
LM ID
LMPK12010315
Formula
C42H47O25
Exact Mass
Calculate m/z
951.24065
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)
BIBNUKILYWNEFA-XQCSBWSISA-O
InChi (Click to copy)
InChI=1S/C42H46O25/c43-11-25-30(51)33(54)36(57)41(65-25)63-23-7-15(6-20(48)29(23)50)39-24(64-42-37(58)34(55)31(52)26(12-44)66-42)10-17-21(61-39)8-16(45)9-22(17)62-40-38(59)35(56)32(53)27(67-40)13-60-28(49)4-2-14-1-3-18(46)19(47)5-14/h1-10,25-27,30-38,40-44,51-59H,11-13H2,(H4-,45,46,47,48,49,50)/p+1/t25-,26-,27-,30-,31-,32-,33+,34+,35+,36-,37-,38-,40-,41-,42-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)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](COC(/C=C/C3C=CC(O)=C(O)C=3)=O)O2)=C1

Other Databases

KEGG ID
C16354
CHEBI ID
80469
METABOLOMICS ID
FL7AAGGL0039
PubChem CID
6444318

Calculated Physicochemical Properties

Heavy Atoms 67
Rings 7
Aromatic Rings 4
Rotatable Bonds 14
Van der Waals Molecular Volume 791.79
Topological Polar Surface Area 422.87
Hydrogen Bond Donors 16
Hydrogen Bond Acceptors 25
logP 1.86
Molar Refractivity 226.07

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Created at
-
Updated at
20th Dec 2021