Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 15:30:34 UTC

Update Date

2021-09-26 23:10:45 UTC

HMDB ID

HMDB0255699

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Nolomirole

Description

Nolomirole belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Based on a literature review a small amount of articles have been published on Nolomirole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nolomirole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nolomirole 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

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

HMDB0255699
     RDKit          3D
Nolomirole
 51 52  0  0  0  0  0  0  0  0999 V2000
   -4.8806   -3.4564    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766   -2.0701    0.6547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716   -2.0322   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232   -0.6248   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    0.0536   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -0.7963   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   -2.1623   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -2.8998    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -2.3114    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -0.9398    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -0.3398    1.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    0.0136    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140   -0.2241   -1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314    0.6581    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365    0.9108   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543   -0.2284    1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -0.2119    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    1.1780    0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427    1.9998   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399    1.4862   -1.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    3.4704   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356    3.8357    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    4.2343   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -2.8699   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023   -4.1334    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8798   -3.6002    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845   -3.8229    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -1.5218    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675   -2.4973   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -0.6290   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6631   -0.0460   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086    0.8511   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824    0.6346    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052   -3.9925    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535   -2.8908    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    1.6593    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065   -0.0986   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824    1.3800   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049    1.5244   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -0.9678    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8566   -0.8268    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779    0.4252    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    3.7975   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    2.9274    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    4.1886    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    4.6717    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    5.2735   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579    3.7986   -2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004    4.2839   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -3.7417    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -3.3205   -1.6341 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 10 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
  7 24  1  0
 24  3  1  0
 17  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
M  END


  Mrv1652309112117302D          

 24 25  0  0  0  0            999 V2000
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   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
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 N   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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255699

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1CCC2=C(C1)C=CC(OC(=O)C(C)C)=C2OC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO4/c1-11(2)18(21)23-16-9-6-13-10-14(20-5)7-8-15(13)17(16)24-19(22)12(3)4/h6,9,11-12,14,20H,7-8,10H2,1-5H3

> <INCHI_KEY>
OMMYLOLVPCCZQZ-UHFFFAOYSA-N

> <FORMULA>
C19H27NO4

> <MOLECULAR_WEIGHT>
333.428

> <EXACT_MASS>
333.194008353

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.500733714198134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(methylamino)-2-[(2-methylpropanoyl)oxy]-5,6,7,8-tetrahydronaphthalen-1-yl 2-methylpropanoate

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
4.066046291333333

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.170826748124256

> <JCHEM_POLAR_SURFACE_AREA>
64.63

> <JCHEM_REFRACTIVITY>
92.3094

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(methylamino)-2-[(2-methylpropanoyl)oxy]-5,6,7,8-tetrahydronaphthalen-1-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255699
     RDKit          3D
Nolomirole
 51 52  0  0  0  0  0  0  0  0999 V2000
   -4.8806   -3.4564    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766   -2.0701    0.6547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716   -2.0322   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232   -0.6248   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    0.0536   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -0.7963   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   -2.1623   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -2.8998    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -2.3114    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -0.9398    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -0.3398    1.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    0.0136    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140   -0.2241   -1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314    0.6581    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365    0.9108   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543   -0.2284    1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -0.2119    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    1.1780    0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427    1.9998   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399    1.4862   -1.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    3.4704   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356    3.8357    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    4.2343   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -2.8699   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023   -4.1334    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8798   -3.6002    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845   -3.8229    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -1.5218    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675   -2.4973   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -0.6290   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6631   -0.0460   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086    0.8511   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824    0.6346    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052   -3.9925    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535   -2.8908    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    1.6593    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065   -0.0986   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824    1.3800   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049    1.5244   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -0.9678    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8566   -0.8268    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779    0.4252    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    3.7975   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    2.9274    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    4.1886    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    4.6717    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    5.2735   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579    3.7986   -2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004    4.2839   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -3.7417    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -3.3205   -1.6341 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 10 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
  7 24  1  0
 24  3  1  0
 17  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
M  END

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      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.335  -0.000   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15                                                            
CONECT   17   10   18                                                       
CONECT   18   17    7                                                       
CONECT   19    8   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0255699
HETATM    1  C1  UNL     1      -4.881  -3.456   1.022  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.677  -2.070   0.655  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.972  -2.032  -0.616  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.723  -0.625  -1.084  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.586   0.054  -0.427  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.447  -0.796  -0.094  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.521  -2.162  -0.185  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.404  -2.900   0.147  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.772  -2.311   0.563  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.855  -0.940   0.657  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.045  -0.340   1.078  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.071   0.014   0.221  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.914  -0.224  -1.008  1.00  0.00           O  
HETATM   14  C11 UNL     1       4.331   0.658   0.726  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.236   0.911  -0.462  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.054  -0.228   1.690  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.269  -0.212   0.322  1.00  0.00           C  
HETATM   18  O3  UNL     1      -0.213   1.178   0.409  1.00  0.00           O  
HETATM   19  C15 UNL     1       0.143   2.000  -0.631  1.00  0.00           C  
HETATM   20  O4  UNL     1       0.440   1.486  -1.740  1.00  0.00           O  
HETATM   21  C16 UNL     1       0.162   3.470  -0.401  1.00  0.00           C  
HETATM   22  C17 UNL     1       1.136   3.836   0.696  1.00  0.00           C  
HETATM   23  C18 UNL     1       0.512   4.234  -1.642  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.723  -2.870  -0.615  1.00  0.00           C  
HETATM   25  H1  UNL     1      -4.902  -4.133   0.145  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.880  -3.600   1.523  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.085  -3.823   1.708  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.218  -1.522   1.389  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.667  -2.497  -1.358  1.00  0.00           H  
HETATM   30  H6  UNL     1      -3.668  -0.629  -2.198  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.663  -0.046  -0.846  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.209   0.851  -1.132  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.882   0.635   0.493  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.405  -3.992   0.093  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.654  -2.891   0.824  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.086   1.659   1.155  1.00  0.00           H  
HETATM   37  H13 UNL     1       5.607  -0.099  -0.792  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.682   1.380  -1.297  1.00  0.00           H  
HETATM   39  H15 UNL     1       6.105   1.524  -0.165  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.389  -0.968   2.194  1.00  0.00           H  
HETATM   41  H17 UNL     1       5.857  -0.827   1.211  1.00  0.00           H  
HETATM   42  H18 UNL     1       5.478   0.425   2.493  1.00  0.00           H  
HETATM   43  H19 UNL     1      -0.869   3.798  -0.099  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.323   2.927   1.326  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.069   4.189   0.210  1.00  0.00           H  
HETATM   46  H22 UNL     1       0.723   4.672   1.296  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.124   5.274  -1.514  1.00  0.00           H  
HETATM   48  H24 UNL     1      -0.058   3.799  -2.507  1.00  0.00           H  
HETATM   49  H25 UNL     1       1.600   4.284  -1.846  1.00  0.00           H  
HETATM   50  H26 UNL     1      -2.903  -3.742   0.048  1.00  0.00           H  
HETATM   51  H27 UNL     1      -2.541  -3.320  -1.634  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28
CONECT    3    4   24   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7    7   17
CONECT    7    8   24
CONECT    8    9    9   34
CONECT    9   10   35
CONECT   10   11   17   17
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   16   36
CONECT   15   37   38   39
CONECT   16   40   41   42
CONECT   17   18
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   23   43
CONECT   22   44   45   46
CONECT   23   47   48   49
CONECT   24   50   51
END

HMDB0255699
     RDKit          3D
Nolomirole
 51 52  0  0  0  0  0  0  0  0999 V2000
   -4.8806   -3.4564    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766   -2.0701    0.6547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9716   -2.0322   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7232   -0.6248   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    0.0536   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -0.7963   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   -2.1623   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4044   -2.8998    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724   -2.3114    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -0.9398    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445   -0.3398    1.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709    0.0136    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140   -0.2241   -1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314    0.6581    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2365    0.9108   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543   -0.2284    1.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2694   -0.2119    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2131    1.1780    0.4085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427    1.9998   -0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399    1.4862   -1.7396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622    3.4704   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356    3.8357    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120    4.2343   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7229   -2.8699   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023   -4.1334    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8798   -3.6002    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845   -3.8229    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -1.5218    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6675   -2.4973   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -0.6290   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6631   -0.0460   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086    0.8511   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824    0.6346    0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052   -3.9925    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535   -2.8908    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    1.6593    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6065   -0.0986   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824    1.3800   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049    1.5244   -0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3887   -0.9678    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8566   -0.8268    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779    0.4252    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    3.7975   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233    2.9274    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    4.1886    0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    4.6717    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    5.2735   -1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579    3.7986   -2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004    4.2839   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -3.7417    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -3.3205   -1.6341 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 10 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
  7 24  1  0
 24  3  1  0
 17  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  8 34  1  0
  9 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-(Methylamino)-2-[(2-methylpropanoyl)oxy]-5,6,7,8-tetrahydronaphthalen-1-yl 2-methylpropanoic acid	HMDB
2-Methyl-5,6,7,8-tetrahydro-6-(methylamino)-1,2-naphthalenediyl ester hydrochloride	HMDB
rac-5,6-Diisobutyryloxy-2-methylamino-1,2,3,4-tetrahydro-naphthalene hydrochloride	HMDB

Chemical Formula

C₁₉H₂₇NO₄

Average Molecular Weight

333.428

Monoisotopic Molecular Weight

333.194008353

IUPAC Name

6-(methylamino)-2-[(2-methylpropanoyl)oxy]-5,6,7,8-tetrahydronaphthalen-1-yl 2-methylpropanoate

Traditional Name

6-(methylamino)-2-[(2-methylpropanoyl)oxy]-5,6,7,8-tetrahydronaphthalen-1-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

CNC1CCC2=C(C1)C=CC(OC(=O)C(C)C)=C2OC(=O)C(C)C

InChI Identifier

InChI=1S/C19H27NO4/c1-11(2)18(21)23-16-9-6-13-10-14(20-5)7-8-15(13)17(16)24-19(22)12(3)4/h6,9,11-12,14,20H,7-8,10H2,1-5H3

InChI Key

OMMYLOLVPCCZQZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Aralkylamine
Dicarboxylic acid or derivatives
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Secondary aliphatic amine
Secondary amine
Amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	3.36	ALOGPS
logP	4.07	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	10.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.63 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	92.31 m³·mol⁻¹	ChemAxon
Polarizability	37.5 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
DeepCCS	[M+H]+	185.457	30932474
DeepCCS	[M-H]-	183.098	30932474
DeepCCS	[M-2H]-	217.466	30932474
DeepCCS	[M+Na]+	193.152	30932474
AllCCS	[M+H]+	181.5	32859911
AllCCS	[M+H-H2O]+	178.7	32859911
AllCCS	[M+NH4]+	184.0	32859911
AllCCS	[M+Na]+	184.8	32859911
AllCCS	[M-H]-	184.4	32859911
AllCCS	[M+Na-2H]-	184.8	32859911
AllCCS	[M+HCOO]-	185.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Nolomirole	CNC1CCC2=C(C1)C=CC(OC(=O)C(C)C)=C2OC(=O)C(C)C	2990.4	Standard polar	33892256
Nolomirole	CNC1CCC2=C(C1)C=CC(OC(=O)C(C)C)=C2OC(=O)C(C)C	2433.8	Standard non polar	33892256
Nolomirole	CNC1CCC2=C(C1)C=CC(OC(=O)C(C)C)=C2OC(=O)C(C)C	2310.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Nolomirole,1TMS,isomer #1	CC(C)C(=O)OC1=CC=C2CC(N(C)[Si](C)(C)C)CCC2=C1OC(=O)C(C)C	2395.7	Semi standard non polar	33892256
Nolomirole,1TMS,isomer #1	CC(C)C(=O)OC1=CC=C2CC(N(C)[Si](C)(C)C)CCC2=C1OC(=O)C(C)C	2413.8	Standard non polar	33892256
Nolomirole,1TMS,isomer #1	CC(C)C(=O)OC1=CC=C2CC(N(C)[Si](C)(C)C)CCC2=C1OC(=O)C(C)C	3107.5	Standard polar	33892256
Nolomirole,1TBDMS,isomer #1	CC(C)C(=O)OC1=CC=C2CC(N(C)[Si](C)(C)C(C)(C)C)CCC2=C1OC(=O)C(C)C	2649.6	Semi standard non polar	33892256
Nolomirole,1TBDMS,isomer #1	CC(C)C(=O)OC1=CC=C2CC(N(C)[Si](C)(C)C(C)(C)C)CCC2=C1OC(=O)C(C)C	2617.6	Standard non polar	33892256
Nolomirole,1TBDMS,isomer #1	CC(C)C(=O)OC1=CC=C2CC(N(C)[Si](C)(C)C(C)(C)C)CCC2=C1OC(=O)C(C)C	3209.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Nolomirole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5191000000-3868cb5f5fae06c6a4b1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Nolomirole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

187439

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

216238

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

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 ]

Showing metabocard for Nolomirole (HMDB0255699)

MOL for HMDB0255699 (Nolomirole)

3D MOL for HMDB0255699 (Nolomirole)

3D SDF for HMDB0255699 (Nolomirole)

3D-SDF for HMDB0255699 (Nolomirole)

PDB for HMDB0255699 (Nolomirole)

3D PDB for HMDB0255699 (Nolomirole)

SMILES for HMDB0255699 (Nolomirole)

INCHI for HMDB0255699 (Nolomirole)

Structure for HMDB0255699 (Nolomirole)

3D Structure for HMDB0255699 (Nolomirole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra