Structure Database (LMSD)

Systematic Name
Delphinidin 3-O-(2''-O-galloyl-6''-O-acetyl-β-galactopyranoside)
Synonyms
LM ID
LMPK12010273
Formula
C30H27O17
Exact Mass
Calculate m/z
659.124831
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/
Nymphaea x marliacea (#564216)
Magnoliopsida (#3398)
Anthocyanins from flowers and leaves of Nymphaéa × marliacea cultivars,
Phytochemistry, 1998

String Representations

InChiKey (Click to copy)
QUZHAQRUXCOSEQ-AIHOECDBSA-O
InChi (Click to copy)
InChI=1S/C30H26O17/c1-10(31)43-9-22-25(40)26(41)28(47-29(42)12-4-18(36)24(39)19(37)5-12)30(46-22)45-21-8-14-15(33)6-13(32)7-20(14)44-27(21)11-2-16(34)23(38)17(35)3-11/h2-8,22,25-26,28,30,40-41H,9H2,1H3,(H7-,32,33,34,35,36,37,38,39,42)/p+1/t22-,25+,26+,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](OC(=O)C4C=C(O)C(O)=C(O)C=4)[C@@H](O)[C@@H](O)[C@@H](COC(C)=O)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAGGA0014
PubChem CID
44256878

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 538.59
Topological Polar Surface Area 286.73
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 3.36
Molar Refractivity 156.01

Admin

Created at
-
Updated at
16th Dec 2024