Structure Database (LMSD)

Systematic Name
6-Hydroxydelphinidin 3-(6-malonylglucoside)
Synonyms
LM ID
LMPK12010430
Formula
C24H23O16
Exact Mass
Calculate m/z
567.098615
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/

String Representations

InChiKey (Click to copy)
QXFOCULEMPJHGO-AGPMLJTRSA-O
InChi (Click to copy)
InChI=1S/C24H22O16/c25-9-1-7(2-10(26)18(9)32)23-13(3-8-12(38-23)4-11(27)19(33)17(8)31)39-24-22(36)21(35)20(34)14(40-24)6-37-16(30)5-15(28)29/h1-4,14,20-22,24,34-36H,5-6H2,(H6-,25,26,27,28,29,31,32,33)/p+1/t14-,20-,21+,22-,24-/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(=O)CC(O)=O)O3)=CC=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL7AEGGL0002
PubChem CID
101192440

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 457.18
Topological Polar Surface Area 277.50
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 16
logP 1.54
Molar Refractivity 129.62

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Created at
-
Updated at
23rd Sep 2021