Basic information
- CAS
84872-88-8- Standard SMILES
C=C1C2CCC3C4(C)CC(OC5OC(COC(=O)CCCNS(=O)(=O)c6cccc7c(N(C)C)cccc67)C(OS(=O)(=O)[O-])C(OS(=O)(=O)[O-])C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)C1O.[K+].[K+]- InChIKey
BDYCYZFMSYOJFY-UHFFFAOYSA-L- Molecular formula
- C46H62K2N2O19S3
- Average molar mass
- 1,121.4 g/mol
- Monoisotopic mass
- 1,120.2383042
Overview
fluorescent probe of ADP/ATP carrier
Names & identifiers
- Preferred name
- 6'-O-dansyl-gamma-aminobutyryl atractyloside
- IUPAC
- dipotassium;[2-[(5-carboxy-15-hydroxy-9-methyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)oxy]-6-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyloxymethyl]-3-(3-methylbutanoyloxy)-5-sulfonatooxyoxan-4-yl] sulfate
- English name
- 6'-O-dansyl-gamma-aminobutyryl atractyloside
- Molecular formula
- C46H64N2O19S3
- Molecular weight
- 1045.2
Names & synonyms
DGABA84872-88-86'-O-Dansyl-gamma-aminobutyryl atractylosideRefChem:103669dipotassium;[2-[(5-carboxy-15-hydroxy-9-methyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)oxy]-6-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyloxymethyl]-3-(3-methylbutanoyloxy)-5-sulfonatooxyoxan-4-yl] sulfate19-Norkaur-16-en-18-oic acid, 2-[[6-O-[4-[[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]amino]-1-oxobutyl]-2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-β-D-glucopyranosyl]oxy]-15-hydroxy-, (2β,4α,15α)- (9CI)
Database identifiers
- CAS
84872-88-8- PubChem CID
- 196293
Properties
Computed structural properties
- Topological polar surface area
- 336 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 21
- Rotatable bonds
- 19
- Heavy atoms
- 72
- Formal charge
- 0
- Complexity
- 2,240
Physicochemical properties
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- -3 · -3+-.0.18(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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