Structure Database (LMSD)

Systematic Name
Delphinidin 3-sambubioside-5-glucoside
Synonyms
LM ID
LMPK12010286
Formula
C32H39O21
Exact Mass
Calculate m/z
759.19839
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)
SVKUZBZQDMYGEP-AHKATGCTSA-O
InChi (Click to copy)
InChI=1S/C32H38O21/c33-6-18-22(41)24(43)27(46)31(51-18)49-16-4-10(35)3-15-11(16)5-17(28(48-15)9-1-12(36)20(39)13(37)2-9)50-32-29(25(44)23(42)19(7-34)52-32)53-30-26(45)21(40)14(38)8-47-30/h1-5,14,18-19,21-27,29-34,38,40-46H,6-8H2,(H3-,35,36,37,39)/p+1/t14-,18-,19-,21+,22-,23-,24+,25+,26-,27-,29-,30+,31-,32-/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](CO)O2)=C1

Other Databases

CHEBI ID
138820
METABOLOMICS ID
FL7AAGGL0010
PubChem CID
42606048

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 620.09
Topological Polar Surface Area 356.11
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 21
logP 0.89
Molar Refractivity 176.77

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Created at
-
Updated at
2nd Dec 2021