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Showing metabocard for Oxindanac (HMDB0255985)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:12:51 UTC
Update Date2021-09-26 23:11:19 UTC
HMDB IDHMDB0255985
Secondary Accession NumbersNone
Metabolite Identification
Common NameOxindanac
Description5-benzoyl-6-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Based on a literature review very few articles have been published on 5-benzoyl-6-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oxindanac is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oxindanac 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 HMDB0255985 (Oxindanac)


  Mrv1652309112118132D          

 21 23  0  0  0  0            999 V2000
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    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  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 15 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255985 (Oxindanac)

HMDB0255985
     RDKit          3D
Oxindanac
 35 37  0  0  0  0  0  0  0  0999 V2000
    2.2460    1.2107   -2.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    0.7258   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    0.4094   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178    0.4806    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.1308    1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872   -0.2877    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682   -0.3519    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713   -0.0169   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    0.5208   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.4255   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405   -0.7472    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -0.1295   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    0.7891   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    1.1151   -1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    2.0691   -2.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464   -0.6913   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120    0.3323   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6488    0.1979   -0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4322    1.4903    0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -1.1216    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467   -1.7197    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    0.8313    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    0.1857    2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063   -0.5622    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287   -0.6784   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694   -0.0825   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522   -0.9452    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809    1.2791   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673    2.3838   -2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841   -1.5370   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    1.6535    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -0.2357    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512   -1.8734    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -1.6868    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -2.7129    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
  8  3  1  0
 14  9  1  0
 21 11  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  0
 19 31  1  0
 20 32  1  0
 20 33  1  0
 21 34  1  0
 21 35  1  0
M  END
Download

3D SDF for HMDB0255985 (Oxindanac)


  Mrv1652309112118132D          

 21 23  0  0  0  0            999 V2000
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    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  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 15 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255985

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1CCC2=C1C=C(O)C(=C2)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O4/c18-15-9-13-11(6-7-12(13)17(20)21)8-14(15)16(19)10-4-2-1-3-5-10/h1-5,8-9,12,18H,6-7H2,(H,20,21)

> <INCHI_KEY>
XMTKXTUIUKKGIL-UHFFFAOYSA-N

> <FORMULA>
C17H14O4

> <MOLECULAR_WEIGHT>
282.295

> <EXACT_MASS>
282.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
29.61532995958378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzoyl-6-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
4.009463586

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.057864162605931

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5018087819075263

> <JCHEM_PKA_STRONGEST_BASIC>
-7.22182092697494

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
77.73550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-benzoyl-6-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255985 (Oxindanac)

HMDB0255985
     RDKit          3D
Oxindanac
 35 37  0  0  0  0  0  0  0  0999 V2000
    2.2460    1.2107   -2.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    0.7258   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    0.4094   -0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178    0.4806    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.1308    1.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872   -0.2877    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682   -0.3519    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713   -0.0169   -0.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    0.5208   -1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0775   -0.4255   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405   -0.7472    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293   -0.1295   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    0.7891   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    1.1151   -1.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    2.0691   -2.6966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5464   -0.6913   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120    0.3323   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6488    0.1979   -0.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4322    1.4903    0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -1.1216    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467   -1.7197    1.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7792    0.8313    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6018    0.1857    2.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063   -0.5622    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287   -0.6784   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694   -0.0825   -1.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522   -0.9452    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809    1.2791   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673    2.3838   -2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841   -1.5370   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641    1.6535    1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -0.2357    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9512   -1.8734    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -1.6868    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219   -2.7129    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
  8  3  1  0
 14  9  1  0
 21 11  1  0
  4 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
 10 27  1  0
 13 28  1  0
 15 29  1  0
 16 30  1  0
 19 31  1  0
 20 32  1  0
 20 33  1  0
 21 34  1  0
 21 35  1  0
M  END
Download

PDB for HMDB0255985 (Oxindanac)

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      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.250   1.728   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.287   2.552   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.531  -2.073   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.198  -4.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.531  -5.153   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.531  -6.693   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.198   0.237   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    3                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   10                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END
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3D PDB for HMDB0255985 (Oxindanac)

COMPND    HMDB0255985
HETATM    1  O1  UNL     1       2.246   1.211  -2.390  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.875   0.726  -1.292  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.915   0.409  -0.352  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.718   0.481   0.996  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.756   0.131   1.870  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.987  -0.288   1.438  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.168  -0.352   0.071  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.171  -0.017  -0.795  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.470   0.521  -1.039  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.077  -0.426  -0.078  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.241  -0.747   0.174  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.229  -0.129  -0.534  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.903   0.789  -1.471  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.571   1.115  -1.725  1.00  0.00           C  
HETATM   15  O2  UNL     1      -0.324   2.069  -2.697  1.00  0.00           O  
HETATM   16  C14 UNL     1      -3.546  -0.691  -0.055  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.612   0.332  -0.137  1.00  0.00           C  
HETATM   18  O3  UNL     1      -5.649   0.198  -0.842  1.00  0.00           O  
HETATM   19  O4  UNL     1      -4.432   1.490   0.615  1.00  0.00           O  
HETATM   20  C16 UNL     1      -3.233  -1.122   1.337  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.847  -1.720   1.165  1.00  0.00           C  
HETATM   22  H1  UNL     1       1.779   0.831   1.455  1.00  0.00           H  
HETATM   23  H2  UNL     1       3.602   0.186   2.943  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.806  -0.562   2.087  1.00  0.00           H  
HETATM   25  H4  UNL     1       6.129  -0.678  -0.343  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.369  -0.082  -1.868  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.852  -0.945   0.464  1.00  0.00           H  
HETATM   28  H7  UNL     1      -2.681   1.279  -2.033  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.567   2.384  -2.931  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.784  -1.537  -0.749  1.00  0.00           H  
HETATM   31  H10 UNL     1      -5.064   1.653   1.398  1.00  0.00           H  
HETATM   32  H11 UNL     1      -3.188  -0.236   1.982  1.00  0.00           H  
HETATM   33  H12 UNL     1      -3.951  -1.873   1.741  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.311  -1.687   2.132  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.922  -2.713   0.721  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4    4    8
CONECT    4    5   22
CONECT    5    6    6   23
CONECT    6    7   24
CONECT    7    8    8   25
CONECT    8   26
CONECT    9   10   10   14
CONECT   10   11   27
CONECT   11   12   12   21
CONECT   12   13   16
CONECT   13   14   14   28
CONECT   14   15
CONECT   15   29
CONECT   16   17   20   30
CONECT   17   18   18   19
CONECT   19   31
CONECT   20   21   32   33
CONECT   21   34   35
END
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SMILES for HMDB0255985 (Oxindanac)

OC(=O)C1CCC2=C1C=C(O)C(=C2)C(=O)C1=CC=CC=C1
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INCHI for HMDB0255985 (Oxindanac)

InChI=1S/C17H14O4/c18-15-9-13-11(6-7-12(13)17(20)21)8-14(15)16(19)10-4-2-1-3-5-10/h1-5,8-9,12,18H,6-7H2,(H,20,21)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Benzoyl-6-hydroxy-2,3-dihydro-1H-indene-1-carboxylateGenerator
5-Benzoyl-2,3-dihydro-6-hydroxy-1H-indene-1-carboxylic acidMeSH
OxindazacMeSH
Chemical FormulaC17H14O4
Average Molecular Weight282.295
Monoisotopic Molecular Weight282.089208931
IUPAC Name5-benzoyl-6-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
Traditional Name5-benzoyl-6-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1CCC2=C1C=C(O)C(=C2)C(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C17H14O4/c18-15-9-13-11(6-7-12(13)17(20)21)8-14(15)16(19)10-4-2-1-3-5-10/h1-5,8-9,12,18H,6-7H2,(H,20,21)
InChI KeyXMTKXTUIUKKGIL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzophenones
Direct ParentBenzophenones
Alternative Parents
Substituents
  • Benzophenone
  • Aryl-phenylketone
  • Indane
  • Benzoyl
  • Aryl ketone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Vinylogous acid
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP3.07ALOGPS
logP4.01ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.5ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity77.74 m³·mol⁻¹ChemAxon
Polarizability29.62 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+165.40530932474
DeepCCS[M-H]-163.04730932474
DeepCCS[M-2H]-196.2430932474
DeepCCS[M+Na]+171.49830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OxindanacOC(=O)C1CCC2=C1C=C(O)C(=C2)C(=O)C1=CC=CC=C13760.2Standard polar33892256
OxindanacOC(=O)C1CCC2=C1C=C(O)C(=C2)C(=O)C1=CC=CC=C12385.4Standard non polar33892256
OxindanacOC(=O)C1CCC2=C1C=C(O)C(=C2)C(=O)C1=CC=CC=C12662.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Oxindanac GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0590000000-6ba1c6bb79733961e3762021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxindanac GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxindanac GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxindanac GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxindanac GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxindanac GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxindanac GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Oxindanac GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
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 ID62111
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68879
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 ]