Structure Database (LMSD)

HO OH OH OH O O O OH OH OH + O HO OH OH O
Systematic Name
Delphinidin 3-caffeylglucoside
Synonyms
LM ID
LMPK12010294
Formula
C30H27O15
Exact Mass
Calculate m/z
627.135
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
CPESTIBYQUOXSA-LHRGPQAGSA-O
InChi (Click to copy)
InChI=1S/C30H26O15/c31-14-8-17(33)15-10-22(29(43-21(15)9-14)13-6-19(35)25(38)20(36)7-13)44-30-28(41)27(40)26(39)23(45-30)11-42-24(37)4-2-12-1-3-16(32)18(34)5-12/h1-10,23,26-28,30,39-41H,11H2,(H6-,31,32,33,34,35,36,37,38)/p+1/t23-,26-,27+,28-,30-/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](COC(/C=C/C4C=C(O)C(O)=CC=4)=O)O3)=CC=2C(O)=C1

References

Taxonomy Information

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

Other Databases

KEGG ID
C16367
CHEBI ID
80474
METABOLOMICS ID
FL7AAGGL0018
PubChem CID
11157896

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 521.01
Topological Polar Surface Area 260.43
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 3.48
Molar Refractivity 154.51

Admin

Created at
-
Updated at
13th Dec 2021