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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:11:18 UTC

Update Date

2021-09-14 15:47:16 UTC

HMDB ID

HMDB0060990

Secondary Accession Numbers

HMDB60990

Metabolite Identification

Common Name

8-Hydroxycarteolol

Description

8-Hydroxycarteolol belongs to the class of organic compounds known as hydroxyquinolones. Hydroxyquinolones are compounds containing a quinoline moiety bearing a hydroxyl group and a ketone. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine. 8-Hydroxycarteolol is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0060990
     RDKit          3D
8-Hydroxycarteolol
 46 47  0  0  0  0  0  0  0  0999 V2000
   -5.3237   -0.3285    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    0.0717   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7371    1.5393   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015   -0.7038   -1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -0.1843   -0.2793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    0.5556    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110    0.2432    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928    0.9717    2.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    0.7449   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822    0.6326   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -0.4048   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -1.7019   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498   -2.7223   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -2.4416   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608   -3.4382   -0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -1.1025   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -0.0551   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060    1.3606   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.6056   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060    0.4292   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4076    0.6367   -0.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850   -0.7653   -0.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2321   -1.4002    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962   -0.2095    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2116    0.3195    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292    1.6151   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806    1.8422   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629    2.1682    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355   -1.7395   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -0.1468   -2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9940   -0.6218   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208   -0.0069   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566    0.1339    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    1.6393    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -0.7969    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    0.6329    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643    0.2531   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    1.8162   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9811   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030   -3.7672   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -4.3951   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    1.8740    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    1.8901   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071    2.3966    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021    2.0942   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802    1.4468    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 17 11  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
M  END

  Mrv0541 07091309112D          

 22 23  0  0  0  0            999 V2000
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  1  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21 14  1  0  0  0  0
 22  9  1  0  0  0  0
 22 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060990

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)NCC(O)COC1=C2CCC(O)=NC2=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O4/c1-16(2,3)17-8-10(19)9-22-13-6-5-12(20)15-11(13)4-7-14(21)18-15/h5-6,10,17,19-20H,4,7-9H2,1-3H3,(H,18,21)

> <INCHI_KEY>
TVZJLAKRXHGVOK-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O4

> <MOLECULAR_WEIGHT>
308.3728

> <EXACT_MASS>
308.173607266

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.85789927570967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinoline-2,8-diol

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.165560480541591

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.075875697216553

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.591407878873446

> <JCHEM_PKA_STRONGEST_BASIC>
9.4736088701206

> <JCHEM_POLAR_SURFACE_AREA>
94.31000000000002

> <JCHEM_REFRACTIVITY>
85.87760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinoline-2,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060990
     RDKit          3D
8-Hydroxycarteolol
 46 47  0  0  0  0  0  0  0  0999 V2000
   -5.3237   -0.3285    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    0.0717   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7371    1.5393   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015   -0.7038   -1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -0.1843   -0.2793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    0.5556    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110    0.2432    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928    0.9717    2.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    0.7449   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822    0.6326   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -0.4048   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -1.7019   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498   -2.7223   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -2.4416   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608   -3.4382   -0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -1.1025   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -0.0551   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060    1.3606   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.6056   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060    0.4292   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4076    0.6367   -0.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850   -0.7653   -0.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2321   -1.4002    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962   -0.2095    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2116    0.3195    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292    1.6151   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806    1.8422   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629    2.1682    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355   -1.7395   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -0.1468   -2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9940   -0.6218   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208   -0.0069   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566    0.1339    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    1.6393    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -0.7969    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    0.6329    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643    0.2531   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    1.8162   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9811   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030   -3.7672   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -4.3951   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    1.8740    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    1.8901   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071    2.3966    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021    2.0942   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802    1.4468    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 17 11  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.566  12.884   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.106  10.216   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.002  10.780   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4    7   11                                                       
CONECT    5    6   12                                                       
CONECT    6    5   13                                                       
CONECT    7    4   14                                                       
CONECT    8   10   17                                                       
CONECT    9   10   22                                                       
CONECT   10    8    9   19                                                  
CONECT   11    4   13   15                                                  
CONECT   12    5   15   20                                                  
CONECT   13    6   11   22                                                  
CONECT   14    7   18   21                                                  
CONECT   15   11   12   18                                                  
CONECT   16    1    2    3   17                                             
CONECT   17    8   16                                                       
CONECT   18   14   15                                                       
CONECT   19   10                                                            
CONECT   20   12                                                            
CONECT   21   14                                                            
CONECT   22    9   13                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0060990
HETATM    1  C1  UNL     1      -5.324  -0.328   0.703  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.481   0.072  -0.459  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.737   1.539  -0.750  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.901  -0.704  -1.698  1.00  0.00           C  
HETATM    5  N1  UNL     1      -3.061  -0.184  -0.279  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.507   0.556   0.806  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.011   0.243   0.939  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.493   0.972   2.030  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.289   0.745  -0.265  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.082   0.633  -0.273  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.943  -0.405  -0.238  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.523  -1.702  -0.198  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.450  -2.722  -0.165  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.798  -2.442  -0.173  1.00  0.00           C  
HETATM   15  O3  UNL     1       4.761  -3.438  -0.140  1.00  0.00           O  
HETATM   16  C12 UNL     1       4.199  -1.103  -0.215  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.324  -0.055  -0.248  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.706   1.361  -0.266  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.154   1.606  -0.373  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.006   0.429  -0.325  1.00  0.00           C  
HETATM   21  O4  UNL     1       7.408   0.637  -0.358  1.00  0.00           O  
HETATM   22  N2  UNL     1       5.585  -0.765  -0.257  1.00  0.00           N  
HETATM   23  H1  UNL     1      -5.232  -1.400   0.971  1.00  0.00           H  
HETATM   24  H2  UNL     1      -6.396  -0.210   0.372  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.212   0.319   1.574  1.00  0.00           H  
HETATM   26  H4  UNL     1      -5.729   1.615  -1.239  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.981   1.842  -1.502  1.00  0.00           H  
HETATM   28  H6  UNL     1      -4.663   2.168   0.156  1.00  0.00           H  
HETATM   29  H7  UNL     1      -4.535  -1.740  -1.695  1.00  0.00           H  
HETATM   30  H8  UNL     1      -4.463  -0.147  -2.578  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.994  -0.622  -1.803  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.621  -0.007  -1.194  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.957   0.134   1.748  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.699   1.639   0.786  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.937  -0.797   1.192  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.373   0.633   2.312  1.00  0.00           H  
HETATM   37  H15 UNL     1      -0.664   0.253  -1.218  1.00  0.00           H  
HETATM   38  H16 UNL     1      -0.638   1.816  -0.403  1.00  0.00           H  
HETATM   39  H17 UNL     1       0.457  -1.981  -0.203  1.00  0.00           H  
HETATM   40  H18 UNL     1       2.103  -3.767  -0.132  1.00  0.00           H  
HETATM   41  H19 UNL     1       4.436  -4.395  -0.110  1.00  0.00           H  
HETATM   42  H20 UNL     1       3.349   1.874   0.692  1.00  0.00           H  
HETATM   43  H21 UNL     1       3.180   1.890  -1.129  1.00  0.00           H  
HETATM   44  H22 UNL     1       5.507   2.397   0.368  1.00  0.00           H  
HETATM   45  H23 UNL     1       5.402   2.094  -1.395  1.00  0.00           H  
HETATM   46  H24 UNL     1       7.780   1.447   0.104  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4    5
CONECT    3   26   27   28
CONECT    4   29   30   31
CONECT    5    6   32
CONECT    6    7   33   34
CONECT    7    8    9   35
CONECT    8   36
CONECT    9   10   37   38
CONECT   10   11
CONECT   11   12   12   17
CONECT   12   13   39
CONECT   13   14   14   40
CONECT   14   15   16
CONECT   15   41
CONECT   16   17   17   22
CONECT   17   18
CONECT   18   19   42   43
CONECT   19   20   44   45
CONECT   20   21   22   22
CONECT   21   46
END

HMDB0060990
     RDKit          3D
8-Hydroxycarteolol
 46 47  0  0  0  0  0  0  0  0999 V2000
   -5.3237   -0.3285    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    0.0717   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7371    1.5393   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9015   -0.7038   -1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0610   -0.1843   -0.2793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073    0.5556    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110    0.2432    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928    0.9717    2.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    0.7449   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0822    0.6326   -0.2731 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -0.4048   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -1.7019   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498   -2.7223   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -2.4416   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7608   -3.4382   -0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987   -1.1025   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244   -0.0551   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060    1.3606   -0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    1.6056   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060    0.4292   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4076    0.6367   -0.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850   -0.7653   -0.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2321   -1.4002    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3962   -0.2095    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2116    0.3195    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7292    1.6151   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806    1.8422   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629    2.1682    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355   -1.7395   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -0.1468   -2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9940   -0.6218   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208   -0.0069   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566    0.1339    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6987    1.6393    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -0.7969    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    0.6329    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643    0.2531   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    1.8162   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   -1.9811   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030   -3.7672   -0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362   -4.3951   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    1.8740    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    1.8901   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071    2.3966    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021    2.0942   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802    1.4468    0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 17 11  1  0
 22 16  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 12 39  1  0
 13 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-Hydroxycarteolol hydrochloride	HMDB
8-Hydroxycarteolol	MeSH

Chemical Formula

C₁₆H₂₄N₂O₄

Average Molecular Weight

308.3728

Monoisotopic Molecular Weight

308.173607266

IUPAC Name

5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinoline-2,8-diol

Traditional Name

5-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydroquinoline-2,8-diol

CAS Registry Number

Not Available

SMILES

CC(C)(C)NCC(O)COC1=C2CCC(O)=NC2=C(O)C=C1

InChI Identifier

InChI=1S/C16H24N2O4/c1-16(2,3)17-8-10(19)9-22-13-6-5-12(20)15-11(13)4-7-14(21)18-15/h5-6,10,17,19-20H,4,7-9H2,1-3H3,(H,18,21)

InChI Key

TVZJLAKRXHGVOK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyquinolones. Hydroxyquinolones are compounds containing a quinoline moiety bearing a hydroxyl group and a ketone. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Hydroxyquinolones

Alternative Parents

Substituents

Hydroxyquinolone
Tetrahydroquinolone
Hydroxyquinoline
Tetrahydroquinoline
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
1,2-aminoalcohol
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Lactam
Carboxamide group
Secondary amine
Azacycle
Carboxylic acid derivative
Secondary aliphatic amine
Ether
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Amine
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060990)

Organ

Kidney (HMDB: HMDB0060990)
Liver (HMDB: HMDB0060990)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060990)

Cellular substructure

Cytoplasm (HMDB: HMDB0060990)

Source

Endogenous

Endogenous (HMDB: HMDB0060990)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	0.84	ALOGPS
logP	0.17	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.59	ChemAxon
pKa (Strongest Basic)	9.47	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	94.31 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	85.88 m³·mol⁻¹	ChemAxon
Polarizability	33.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	171.697	31661259
DarkChem	[M-H]-	169.033	31661259
DeepCCS	[M+H]+	176.09	30932474
DeepCCS	[M-H]-	173.732	30932474
DeepCCS	[M-2H]-	206.619	30932474
DeepCCS	[M+Na]+	182.183	30932474
AllCCS	[M+H]+	172.9	32859911
AllCCS	[M+H-H2O]+	169.9	32859911
AllCCS	[M+NH4]+	175.7	32859911
AllCCS	[M+Na]+	176.5	32859911
AllCCS	[M-H]-	176.8	32859911
AllCCS	[M+Na-2H]-	177.1	32859911
AllCCS	[M+HCOO]-	177.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxycarteolol	CC(C)(C)NCC(O)COC1=C2CCC(O)=NC2=C(O)C=C1	3567.7	Standard polar	33892256
8-Hydroxycarteolol	CC(C)(C)NCC(O)COC1=C2CCC(O)=NC2=C(O)C=C1	2633.6	Standard non polar	33892256
8-Hydroxycarteolol	CC(C)(C)NCC(O)COC1=C2CCC(O)=NC2=C(O)C=C1	2626.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Hydroxycarteolol,1TMS,isomer #1	CC(C)(C)NCC(COC1=CC=C(O)C2=C1CCC(O)=N2)O[Si](C)(C)C	2563.9	Semi standard non polar	33892256
8-Hydroxycarteolol,1TMS,isomer #2	CC(C)(C)NCC(O)COC1=CC=C(O)C2=C1CCC(O[Si](C)(C)C)=N2	2506.8	Semi standard non polar	33892256
8-Hydroxycarteolol,1TMS,isomer #3	CC(C)(C)NCC(O)COC1=CC=C(O[Si](C)(C)C)C2=C1CCC(O)=N2	2597.0	Semi standard non polar	33892256
8-Hydroxycarteolol,1TMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=C(O)C2=C1CCC(O)=N2)[Si](C)(C)C	2728.0	Semi standard non polar	33892256
8-Hydroxycarteolol,2TMS,isomer #1	CC(C)(C)NCC(COC1=CC=C(O[Si](C)(C)C)C2=C1CCC(O)=N2)O[Si](C)(C)C	2508.0	Semi standard non polar	33892256
8-Hydroxycarteolol,2TMS,isomer #2	CC(C)(C)NCC(COC1=CC=C(O)C2=C1CCC(O[Si](C)(C)C)=N2)O[Si](C)(C)C	2431.3	Semi standard non polar	33892256
8-Hydroxycarteolol,2TMS,isomer #3	CC(C)(C)N(CC(COC1=CC=C(O)C2=C1CCC(O)=N2)O[Si](C)(C)C)[Si](C)(C)C	2724.1	Semi standard non polar	33892256
8-Hydroxycarteolol,2TMS,isomer #4	CC(C)(C)NCC(O)COC1=CC=C(O[Si](C)(C)C)C2=C1CCC(O[Si](C)(C)C)=N2	2505.4	Semi standard non polar	33892256
8-Hydroxycarteolol,2TMS,isomer #5	CC(C)(C)N(CC(O)COC1=CC=C(O)C2=C1CCC(O[Si](C)(C)C)=N2)[Si](C)(C)C	2656.0	Semi standard non polar	33892256
8-Hydroxycarteolol,2TMS,isomer #6	CC(C)(C)N(CC(O)COC1=CC=C(O[Si](C)(C)C)C2=C1CCC(O)=N2)[Si](C)(C)C	2713.1	Semi standard non polar	33892256
8-Hydroxycarteolol,3TMS,isomer #1	CC(C)(C)NCC(COC1=CC=C(O[Si](C)(C)C)C2=C1CCC(O[Si](C)(C)C)=N2)O[Si](C)(C)C	2457.8	Semi standard non polar	33892256
8-Hydroxycarteolol,3TMS,isomer #2	CC(C)(C)N(CC(COC1=CC=C(O[Si](C)(C)C)C2=C1CCC(O)=N2)O[Si](C)(C)C)[Si](C)(C)C	2712.7	Semi standard non polar	33892256
8-Hydroxycarteolol,3TMS,isomer #3	CC(C)(C)N(CC(COC1=CC=C(O)C2=C1CCC(O[Si](C)(C)C)=N2)O[Si](C)(C)C)[Si](C)(C)C	2654.9	Semi standard non polar	33892256
8-Hydroxycarteolol,3TMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=C(O[Si](C)(C)C)C2=C1CCC(O[Si](C)(C)C)=N2)[Si](C)(C)C	2681.1	Semi standard non polar	33892256
8-Hydroxycarteolol,4TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=C(O[Si](C)(C)C)C2=C1CCC(O[Si](C)(C)C)=N2)O[Si](C)(C)C)[Si](C)(C)C	2706.3	Semi standard non polar	33892256
8-Hydroxycarteolol,4TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=C(O[Si](C)(C)C)C2=C1CCC(O[Si](C)(C)C)=N2)O[Si](C)(C)C)[Si](C)(C)C	2795.4	Standard non polar	33892256
8-Hydroxycarteolol,4TMS,isomer #1	CC(C)(C)N(CC(COC1=CC=C(O[Si](C)(C)C)C2=C1CCC(O[Si](C)(C)C)=N2)O[Si](C)(C)C)[Si](C)(C)C	3226.7	Standard polar	33892256
8-Hydroxycarteolol,1TBDMS,isomer #1	CC(C)(C)NCC(COC1=CC=C(O)C2=C1CCC(O)=N2)O[Si](C)(C)C(C)(C)C	2775.4	Semi standard non polar	33892256
8-Hydroxycarteolol,1TBDMS,isomer #2	CC(C)(C)NCC(O)COC1=CC=C(O)C2=C1CCC(O[Si](C)(C)C(C)(C)C)=N2	2733.4	Semi standard non polar	33892256
8-Hydroxycarteolol,1TBDMS,isomer #3	CC(C)(C)NCC(O)COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC(O)=N2	2840.2	Semi standard non polar	33892256
8-Hydroxycarteolol,1TBDMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=C(O)C2=C1CCC(O)=N2)[Si](C)(C)C(C)(C)C	2969.1	Semi standard non polar	33892256
8-Hydroxycarteolol,2TBDMS,isomer #1	CC(C)(C)NCC(COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC(O)=N2)O[Si](C)(C)C(C)(C)C	2941.8	Semi standard non polar	33892256
8-Hydroxycarteolol,2TBDMS,isomer #2	CC(C)(C)NCC(COC1=CC=C(O)C2=C1CCC(O[Si](C)(C)C(C)(C)C)=N2)O[Si](C)(C)C(C)(C)C	2869.6	Semi standard non polar	33892256
8-Hydroxycarteolol,2TBDMS,isomer #3	CC(C)(C)N(CC(COC1=CC=C(O)C2=C1CCC(O)=N2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3173.3	Semi standard non polar	33892256
8-Hydroxycarteolol,2TBDMS,isomer #4	CC(C)(C)NCC(O)COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC(O[Si](C)(C)C(C)(C)C)=N2	2945.6	Semi standard non polar	33892256
8-Hydroxycarteolol,2TBDMS,isomer #5	CC(C)(C)N(CC(O)COC1=CC=C(O)C2=C1CCC(O[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C	3110.0	Semi standard non polar	33892256
8-Hydroxycarteolol,2TBDMS,isomer #6	CC(C)(C)N(CC(O)COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC(O)=N2)[Si](C)(C)C(C)(C)C	3190.7	Semi standard non polar	33892256
8-Hydroxycarteolol,3TBDMS,isomer #1	CC(C)(C)NCC(COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC(O[Si](C)(C)C(C)(C)C)=N2)O[Si](C)(C)C(C)(C)C	3071.4	Semi standard non polar	33892256
8-Hydroxycarteolol,3TBDMS,isomer #2	CC(C)(C)N(CC(COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC(O)=N2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3395.0	Semi standard non polar	33892256
8-Hydroxycarteolol,3TBDMS,isomer #3	CC(C)(C)N(CC(COC1=CC=C(O)C2=C1CCC(O[Si](C)(C)C(C)(C)C)=N2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3318.4	Semi standard non polar	33892256
8-Hydroxycarteolol,3TBDMS,isomer #4	CC(C)(C)N(CC(O)COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC(O[Si](C)(C)C(C)(C)C)=N2)[Si](C)(C)C(C)(C)C	3323.2	Semi standard non polar	33892256
8-Hydroxycarteolol,4TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC(O[Si](C)(C)C(C)(C)C)=N2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3523.5	Semi standard non polar	33892256
8-Hydroxycarteolol,4TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC(O[Si](C)(C)C(C)(C)C)=N2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3475.4	Standard non polar	33892256
8-Hydroxycarteolol,4TBDMS,isomer #1	CC(C)(C)N(CC(COC1=CC=C(O[Si](C)(C)C(C)(C)C)C2=C1CCC(O[Si](C)(C)C(C)(C)C)=N2)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3436.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxycarteolol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0569-9640000000-ff47b6a51ed8e1cd5335	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxycarteolol GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-9108350000-3dea88ff263a4db1c196	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Hydroxycarteolol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 10V, Positive-QTOF	splash10-0a4i-1459000000-99d684564688fa5de165	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 20V, Positive-QTOF	splash10-000i-7591000000-6617235eb8cdf2944493	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 40V, Positive-QTOF	splash10-0230-9400000000-551f2c6b8515348200d5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 10V, Negative-QTOF	splash10-0a6r-1619000000-b963d2909a5acf6b4191	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 20V, Negative-QTOF	splash10-01t9-0900000000-09f973c27eeffb594a6e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 40V, Negative-QTOF	splash10-0w4m-3900000000-02ffffe4c5255e9ad121	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 10V, Positive-QTOF	splash10-0a4i-0019000000-839c0c6546812c3bee87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 20V, Positive-QTOF	splash10-0udi-2191000000-cfad7279ef5857932fb9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 40V, Positive-QTOF	splash10-0a4i-9500000000-eb0f12a46f0604096b80	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 10V, Negative-QTOF	splash10-0a4i-0309000000-d18c2fbd993a6dc0f8fe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 20V, Negative-QTOF	splash10-0bvi-2913000000-630b79e756c7e809d866	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Hydroxycarteolol 40V, Negative-QTOF	splash10-03fr-3900000000-a42bed50bc523256b1cd	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hydroxycarteolol

METLIN ID

Not Available

PubChem Compound

124688

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 8-Hydroxycarteolol (HMDB0060990)

MOL for HMDB0060990 (8-Hydroxycarteolol)

3D MOL for HMDB0060990 (8-Hydroxycarteolol)

3D SDF for HMDB0060990 (8-Hydroxycarteolol)

3D-SDF for HMDB0060990 (8-Hydroxycarteolol)

PDB for HMDB0060990 (8-Hydroxycarteolol)

3D PDB for HMDB0060990 (8-Hydroxycarteolol)

SMILES for HMDB0060990 (8-Hydroxycarteolol)

INCHI for HMDB0060990 (8-Hydroxycarteolol)

Structure for HMDB0060990 (8-Hydroxycarteolol)

3D Structure for HMDB0060990 (8-Hydroxycarteolol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra