Compound Summary
CHEBI:3080
Compound Information
CHEBI:3080
Compound Name: | CHEBI:3080 |
Compound CID: | 6324775 |
Synonyms: | CHEBI:3080 BETACYANIN SCHEMBL341294 CHEMBL1172614 More... |
Iupac Name: | (2S)-1-[(2Z)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate |
InChI: | InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/m0/s1 |
InChIKey: | DHHFDKNIEVKVKS-FMOSSLLZSA-N |
Canonical Smiles: | C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O |
Isomeric Smiles: | C\1[C@H](NC(=C/C1=C\C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)[O-])C(=O)O)C(=O)O |
Molecular Weight: | 550.5 |
Molecular Formula: | C24H26N2O13 |
Compound Structure
2D Structure:
3D Structure:
Computed Properties
CHEBI:3080
Molecular Weight: | 550.5 |
Molecular Formula: | C24H26N2O13 |
Hydrogen Bond Donor Count: | 8 |
Hydrogen Bond Acceptor Count: | 14 |
Rotatable Bond Count: | 6 |
Heavy Atom Count: | 39 |
Complexity: | 1070 |
Synonyms
CHEBI:3080
| CHEBI:3080 | CHEBI:3080 |
|---|---|
CHEBI:3080 |
BETACYANIN |
SCHEMBL341294 |
CHEMBL1172614 |
Experimental Data
CHEBI:3080
| Species | Dose | Unit | Control(Avg days) | Treatment(Avg days) | Avg/Med Lifespan Change(%) | Control(Max days) | Treatment(Max days) | Max Lifespan Change(%) | Significant | Strain | Gender | PubMed | Avg/Med Lifespan Change tab |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caenorhabditis elegans | 25.000000000000000 | umol/L | 9.090000000000000 | 9.160000000000000 | 0.770000000000000 | 10.500000000000000 | 10.700000000000000 | 0.020000000000000 | NS | 30373018 | Inactive | ||
| Caenorhabditis elegans | 50.000000000000000 | umol/L | 9.090000000000000 | 9.290000000000000 | 2.200000000000000 | 10.500000000000000 | 10.700000000000000 | 0.020000000000000 | NS | 30373018 | Inactive | ||
| Caenorhabditis elegans | 10.000000000000000 | umol/L | 9.090000000000000 | 8.960000000000000 | -1.430000000000000 | 10.500000000000000 | 10.700000000000000 | 0.020000000000000 | NS | 30373018 | Inactive | ||
| Caenorhabditis elegans | 25.000000000000000 | umol/L | 8.560000000000000 | 8.550000000000000 | -0.120000000000000 | NS | N2 | 32535316 | Inactive | ||||
| Caenorhabditis elegans | 100.000000000000000 | umol/L | 9.090000000000000 | 9.220000000000000 | 1.430000000000000 | 10.500000000000000 | 10.350000000000000 | -0.010000000000000 | NS | 30373018 | Inactive |
Experimental Data Visualization
CHEBI:3080
Statistics Data
CHEBI:3080
| Species | Avg/Med Lifespan Change(%) | Max Lifespan Change(%) | Count Reference | Count Data point |
|---|---|---|---|---|
| Caenorhabditis elegans | 2.200000000000000 | 0.020000000000000 | 2 | 5 |
Statistics Data Visualization
CHEBI:3080
