Structure Database (LMSD)

Common Name
Delphinidin 3-(6''-p-coumarylglucoside)
Systematic Name
3,5,7,3',4',5'-Hexahydroxyflavylium 3-(6"-p-coumarylglucoside)
Synonyms
LM ID
LMPK12010293
Formula
C30H27O14
Exact Mass
Calculate m/z
611.140086
Status
Curated
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/
Vitis (#3603)
Magnoliopsida (#3398)
High-pressure liquid chromatographic separation of 3-glucosides, 3,5-diglucosides, 3-(6-O-p-coumaryl)glucosides and 3-(6-O-p-coumarylglucoside)-5-glucosides of anthocyanidins,
J Chromatog A, 1978

String Representations

InChiKey (Click to copy)
DHTPVCYNNWQRMN-LHRGPQAGSA-O
InChi (Click to copy)
InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/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=CC(O)=CC=4)=O)O3)=CC=2C(O)=C1

Other Databases

KEGG ID
C16370
CHEBI ID
75677
METABOLOMICS ID
FL7AAGGL0017
PubChem CID
72193639

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 512.22
Topological Polar Surface Area 240.20
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 3.77
Molar Refractivity 152.84

Admin

Created at
-
Updated at
2nd May 2025