Structure Database (LMSD)

Systematic Name
Delphinidin 3-[6-(3-acetylrhamnosyl)glucoside]
Synonyms
LM ID
LMPK12010322
Formula
C29H33O17
Exact Mass
Calculate m/z
653.17178
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

String Representations

InChiKey (Click to copy)
JQJYVUBBOXZREC-QAYIWRDMSA-O
InChi (Click to copy)
InChI=1S/C29H32O17/c1-9-20(35)27(43-10(2)30)25(40)28(42-9)41-8-19-22(37)23(38)24(39)29(46-19)45-18-7-13-14(32)5-12(31)6-17(13)44-26(18)11-3-15(33)21(36)16(34)4-11/h3-7,9,19-20,22-25,27-29,35,37-40H,8H2,1-2H3,(H4-,31,32,33,34,36)/p+1/t9-,19+,20-,22+,23-,24+,25+,27+,28+,29+/m0/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](CO[C@H]4[C@H](O)[C@H](OC(C)=O)[C@@H](O)[C@H](C)O4)O3)=CC=2C(O)=C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL7AAGGL0046
PubChem CID
100986160

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 542.75
Topological Polar Surface Area 280.96
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 2.66
Molar Refractivity 155.16

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Created at
-
Updated at
21st Dec 2021