Structure Database (LMSD)

Systematic Name
Delphinidin 3-sambubioside-5-glucoside
Synonyms
LM ID
LMPK12010286
Status
Active
Exact Mass
Calculate m/z
759.19839
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Taxonomy Information

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

Other Databases

CHEBI ID
METABOLOMICS ID
PubChem CID

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