Structure Database (LMSD)

Common Name
Delphinidin 3,5-diglucoside-6''-O-4, 6'''-O-1-cyclic-malyl diester
Systematic Name
2-(3,4,5-Trihydroxyphenyl)-3,5-[2-hydroxy-1,4-dioxobutane-1,4-diylbis(oxymethylene)bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxytetrahydro-2H-pyran]-6,2-diyloxy]]-7-hydroxy-1-benzopyrylium
Synonyms
LM ID
LMPK12010312
Formula
C31H33O20
Exact Mass
Calculate m/z
725.156526
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/
Dianthus caryophyllus (#3570)
Magnoliopsida (#3398)
A rationale for the shift in colour towards blue in transgenic carnation flowers expressing the flavonoid 3′,5′-hydroxylase gene,
Phytochemistry, 2003

String Representations

InChiKey (Click to copy)
LGNIUXIDANCKFR-QAGIGJJWSA-O
InChi (Click to copy)
InChI=1S/C31H32O20/c32-10-3-15-11-5-17(28(47-15)9-1-12(33)21(37)13(34)2-9)49-31-27(43)24(40)22(38)18(50-31)7-45-20(36)6-14(35)29(44)46-8-19-23(39)25(41)26(42)30(51-19)48-16(11)4-10/h1-5,14,18-19,22-27,30-31,35,38-43H,6-8H2,(H3-,32,33,34,37)/p+1/t14?,18-,19-,22-,23-,24+,25+,26-,27-,30-,31-/m1/s1
SMILES (Click to copy)
C1C(C2C3O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(CC(C(OC[C@@H]5[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC6C(C=3)=C(C=C(O)C=6)[O+]=2)O5)=O)O)=O)O4)=CC(O)=C(O)C=1O

Other Databases

METABOLOMICS ID
FL7AAGGL0036
PubChem CID
44256917

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 6
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 588.72
Topological Polar Surface Area 335.77
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 20
logP 1.15
Molar Refractivity 166.49

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Created at
-
Updated at
2nd May 2025