Structure Database (LMSD)

Systematic Name
Delphinidin 3-(2''-galloylgalactoside)
Synonyms
LM ID
LMPK12010265
Formula
C28H25O16
Exact Mass
Calculate m/z
617.114265
Status
Active
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)
DPASDXFUYSHIAA-JGSGXJSYSA-O
InChi (Click to copy)
InChI=1S/C28H24O16/c29-8-20-23(38)24(39)26(44-27(40)10-3-16(34)22(37)17(35)4-10)28(43-20)42-19-7-12-13(31)5-11(30)6-18(12)41-25(19)9-1-14(32)21(36)15(33)2-9/h1-7,20,23-24,26,28-29,38-39H,8H2,(H7-,30,31,32,33,34,35,36,37,40)/p+1/t20-,23+,24+,26-,28-/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(C4C=C(O)C(O)=C(O)C=4)=O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAGGA0006
PubChem CID
44256870

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 4
Rotatable Bonds 7
Van der Waals Molecular Volume 497.84
Topological Polar Surface Area 280.66
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 16
logP 2.79
Molar Refractivity 146.46

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Created at
-
Updated at
13th Dec 2021