Structure Database (LMSD)

Systematic Name
Delphinidin 3-(2-xylosylgalactoside)-5-(6-acetylglucoside)
Synonyms
LM ID
LMPK12010274
Formula
C34H41O22
Exact Mass
Calculate m/z
801.208955
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)
BPKSCEYQFADAOR-IOIMWOOUSA-O
InChi (Click to copy)
InChI=1S/C34H40O22/c1-10(36)49-9-21-25(44)26(45)29(48)33(55-21)52-18-5-12(37)4-17-13(18)6-19(30(51-17)11-2-14(38)22(41)15(39)3-11)53-34-31(27(46)24(43)20(7-35)54-34)56-32-28(47)23(42)16(40)8-50-32/h2-6,16,20-21,23-29,31-35,40,42-48H,7-9H2,1H3,(H3-,37,38,39,41)/p+1/t16-,20-,21-,23+,24+,25-,26+,27+,28-,29-,31-,32+,33-,34-/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]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@@H](O)[C@@H](O)[C@@H](CO)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAGGA0015
PubChem CID
101083385

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 660.84
Topological Polar Surface Area 362.18
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 22
logP 1.46
Molar Refractivity 186.32

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Created at
-
Updated at
29th Sep 2021