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Showing metabocard for Adrenolutin (HMDB0248030)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:12:02 UTC
Update Date2021-09-26 22:58:05 UTC
HMDB IDHMDB0248030
Secondary Accession NumbersNone
Metabolite Identification
Common NameAdrenolutin
DescriptionAdrenolutin belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review a small amount of articles have been published on Adrenolutin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Adrenolutin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Adrenolutin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248030 (Adrenolutin)

  Mrv1652309112103122D          

 13 14  0  0  0  0            999 V2000
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   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
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   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
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
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3D MOL for HMDB0248030 (Adrenolutin)

HMDB0248030
     RDKit          3D
Adrenolutin
 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.7637   -1.0020   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781    0.0203    0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    1.3739    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    2.0461    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511    3.2261   -0.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    1.0255   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    1.1115   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -0.0588   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356   -0.0436   -0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265   -1.2941   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   -2.4842   -0.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617   -1.3823    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -0.1894    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -0.6144    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610   -1.1848   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -1.9630    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    1.8173    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    1.4679    1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    2.0881   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    0.7851   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771   -2.3933   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -2.3519    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  2  1  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

3D SDF for HMDB0248030 (Adrenolutin)

  Mrv1652309112103122D          

 13 14  0  0  0  0            999 V2000
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   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
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   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
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248030

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CC(=O)C2=CC(O)=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,11-12H,4H2,1H3

> <INCHI_KEY>
FRBBSLWYVVQVSY-UHFFFAOYSA-N

> <FORMULA>
C9H9NO3

> <MOLECULAR_WEIGHT>
179.175

> <EXACT_MASS>
179.058243154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.620931057298534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dihydroxy-1-methyl-2,3-dihydro-1H-indol-3-one

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.7331355726666668

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.388283835907474

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.744078916428868

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2853105666155193

> <JCHEM_POLAR_SURFACE_AREA>
60.77000000000001

> <JCHEM_REFRACTIVITY>
48.2921

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dihydroxy-1-methyl-2H-indol-3-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0248030 (Adrenolutin)

HMDB0248030
     RDKit          3D
Adrenolutin
 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.7637   -1.0020   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781    0.0203    0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    1.3739    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    2.0461    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511    3.2261   -0.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729    1.0255   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    1.1115   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -0.0588   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356   -0.0436   -0.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7265   -1.2941   -0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731   -2.4842   -0.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617   -1.3823    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -0.1894    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -0.6144    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610   -1.1848   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626   -1.9630    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    1.8173    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    1.4679    1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1101    2.0881   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    0.7851   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771   -2.3933   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -2.3519    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13  2  1  0
 13  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0248030 (Adrenolutin)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.650   1.408   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6    2                                                  
CONECT   12    9                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0248030 (Adrenolutin)

COMPND    HMDB0248030
HETATM    1  C1  UNL     1      -2.764  -1.002  -0.257  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.778   0.020   0.093  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.019   1.374   0.544  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.781   2.046   0.011  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.651   3.226  -0.340  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.273   1.025  -0.018  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.661   1.111  -0.082  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.351  -0.059  -0.092  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.736  -0.044  -0.154  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.726  -1.294  -0.041  1.00  0.00           C  
HETATM   11  O3  UNL     1       2.473  -2.484  -0.053  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.362  -1.382   0.022  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.374  -0.189   0.034  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.758  -0.614   0.007  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.761  -1.185  -1.364  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.563  -1.963   0.260  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.931   1.817   0.126  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.947   1.468   1.655  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.110   2.088  -0.120  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.291   0.785  -0.195  1.00  0.00           H  
HETATM   21  H8  UNL     1       3.477  -2.393  -0.100  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.135  -2.352   0.062  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   13
CONECT    3    4   17   18
CONECT    4    5    5    6
CONECT    6    7    7   13
CONECT    7    8   19
CONECT    8    9   10   10
CONECT    9   20
CONECT   10   11   12
CONECT   11   21
CONECT   12   13   13   22
END
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SMILES for HMDB0248030 (Adrenolutin)

CN1CC(=O)C2=CC(O)=C(O)C=C12
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INCHI for HMDB0248030 (Adrenolutin)

InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,11-12H,4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3,5,6-Trihydroxy-1-methylindoleHMDB
Chemical FormulaC9H9NO3
Average Molecular Weight179.175
Monoisotopic Molecular Weight179.058243154
IUPAC Name5,6-dihydroxy-1-methyl-2,3-dihydro-1H-indol-3-one
Traditional Name5,6-dihydroxy-1-methyl-2H-indol-3-one
CAS Registry NumberNot Available
SMILES
CN1CC(=O)C2=CC(O)=C(O)C=C12
InChI Identifier
InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,11-12H,4H2,1H3
InChI KeyFRBBSLWYVVQVSY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassNot Available
Direct ParentIndoles and derivatives
Alternative Parents
Substituents
  • Indole or derivatives
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Aryl alkyl ketone
  • Aryl ketone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Vinylogous amide
  • Ketone
  • Tertiary amine
  • Azacycle
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID12037
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12556
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]