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Showing metabocard for Methyl dioxindole-3-acetate sulfate (HMDB0341096)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2022-08-24 16:16:38 UTC
Update Date2022-08-24 16:16:38 UTC
HMDB IDHMDB0341096
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethyl dioxindole-3-acetate sulfate
DescriptionBased on a literature review very few articles have been published on Methyl dioxindole-3-acetate sulfate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0341096 (Methyl dioxindole-3-acetate sulfate)


  Mrv1652308242218532D          

 20 21  0  0  0  0            999 V2000
   -1.7192   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -2.7865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -2.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   -3.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -3.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -0.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  6 20  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
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3D MOL for HMDB0341096 (Methyl dioxindole-3-acetate sulfate)

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3D SDF for HMDB0341096 (Methyl dioxindole-3-acetate sulfate)

  Mrv1652308242218532D          

 20 21  0  0  0  0            999 V2000
   -1.7192   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743   -2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -2.7865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -2.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   -3.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -3.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -0.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  6 20  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341096

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CC1(OS(O)(=O)=O)C(=O)NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO7S/c1-18-9(13)6-11(19-20(15,16)17)7-4-2-3-5-8(7)12-10(11)14/h2-5H,6H2,1H3,(H,12,14)(H,15,16,17)

> <INCHI_KEY>
AIIZEDMXBNRMGS-UHFFFAOYSA-N

> <FORMULA>
C11H11NO7S

> <MOLECULAR_WEIGHT>
301.27

> <EXACT_MASS>
301.025622872

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.351002769412567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2-methoxy-2-oxoethyl)-2-oxo-2,3-dihydro-1H-indol-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
0.3487255263333337

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.994987326992295

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9511443827430357

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0663608914561635

> <JCHEM_POLAR_SURFACE_AREA>
119.0

> <JCHEM_REFRACTIVITY>
66.43270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3-(2-methoxy-2-oxoethyl)-2-oxo-1H-indol-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for HMDB0341096 (Methyl dioxindole-3-acetate sulfate)
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PDB for HMDB0341096 (Methyl dioxindole-3-acetate sulfate)
HEADER    PROTEIN                                 24-AUG-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-AUG-22         0                                  
HETATM    1  C   UNK     0      -3.209  -2.549   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.875  -3.319   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.542  -2.549   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.542  -1.009   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.792  -3.319   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.752  -3.956   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       1.847  -5.201   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       0.601  -4.296   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.093  -6.107   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.942  -6.447   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.025  -0.398   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   12   20                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    6   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    6   15                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

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3D PDB for HMDB0341096 (Methyl dioxindole-3-acetate sulfate)
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SMILES for HMDB0341096 (Methyl dioxindole-3-acetate sulfate)
COC(=O)CC1(OS(O)(=O)=O)C(=O)NC2=CC=CC=C12
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INCHI for HMDB0341096 (Methyl dioxindole-3-acetate sulfate)
InChI=1S/C11H11NO7S/c1-18-9(13)6-11(19-20(15,16)17)7-4-2-3-5-8(7)12-10(11)14/h2-5H,6H2,1H3,(H,12,14)(H,15,16,17)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl dioxindole-3-acetate sulphateGenerator
Methyl dioxindole-3-acetic acid sulfuric acidGenerator
Methyl dioxindole-3-acetic acid sulphuric acidGenerator
Chemical FormulaC11H11NO7S
Average Molecular Weight301.27
Monoisotopic Molecular Weight301.025622872
IUPAC Name[3-(2-methoxy-2-oxoethyl)-2-oxo-2,3-dihydro-1H-indol-3-yl]oxidanesulfonic acid
Traditional Name[3-(2-methoxy-2-oxoethyl)-2-oxo-1H-indol-3-yl]oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
COC(=O)CC1(OS(O)(=O)=O)C(=O)NC2=CC=CC=C12
InChI Identifier
InChI=1S/C11H11NO7S/c1-18-9(13)6-11(19-20(15,16)17)7-4-2-3-5-8(7)12-10(11)14/h2-5H,6H2,1H3,(H,12,14)(H,15,16,17)
InChI KeyAIIZEDMXBNRMGS-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.1ALOGPS
logP0.35ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity66.43 m³·mol⁻¹ChemAxon
Polarizability26.35 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available