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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:53:21 UTC

Update Date

2021-09-26 23:14:22 UTC

HMDB ID

HMDB0257798

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester

Description

1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-N-(6-isocyanatohexyl)methanimidic acid belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review very few articles have been published on 1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-N-(6-isocyanatohexyl)methanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (6-isocyanatohexyl)carbamic acid 3beta-cholesteryl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester 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


  Mrv1652309112120532D          

 40 43  0  0  0  0            999 V2000
   -6.8335   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2815   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5364   -1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225   -2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8184   -0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -1.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005   -2.4570    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
   -2.1434   -1.2375    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
   -1.4289    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
   -0.7145   -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
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    0.7145   -0.4125    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
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    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    1.2375    0.0000 O   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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 O   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
   -2.8971   -0.9019    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  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
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  2  0  0  0  0
 21 39  1  0  0  0  0
 13 40  1  0  0  0  0
M  END

HMDB0257798
     RDKit          3D
(6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester
 98101  0  0  0  0  0  0  0  0999 V2000
   -4.3092    6.9342   -4.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3512    5.5517   -4.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    5.7747   -2.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6859    1.2121   -3.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6755    1.1407   -2.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8595    1.6768   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372    1.4192   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    0.1449   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496    0.4309    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391    1.0157    1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784    0.6228    2.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710   -0.5713    2.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7005   -3.0512    2.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7053   -2.3155    3.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112120532D          

 40 43  0  0  0  0            999 V2000
   -6.8335   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 O   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
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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 37 38  2  0  0  0  0
 21 39  1  0  0  0  0
 13 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257798

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)NCCCCCCN=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H58N2O3/c1-25(2)11-10-12-26(3)30-15-16-31-29-14-13-27-23-28(17-19-34(27,4)32(29)18-20-35(30,31)5)40-33(39)37-22-9-7-6-8-21-36-24-38/h13,25-26,28-32H,6-12,14-23H2,1-5H3,(H,37,39)

> <INCHI_KEY>
HPUQURIUNLWXHO-UHFFFAOYSA-N

> <FORMULA>
C35H58N2O3

> <MOLECULAR_WEIGHT>
554.86

> <EXACT_MASS>
554.444743736

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
69.31518571872832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl N-(6-isocyanatohexyl)carbamate

> <ALOGPS_LOGP>
7.64

> <JCHEM_LOGP>
8.696460239333337

> <ALOGPS_LOGS>
-7.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.475916414692126

> <JCHEM_PKA_STRONGEST_BASIC>
-4.062120991564502

> <JCHEM_POLAR_SURFACE_AREA>
67.75999999999999

> <JCHEM_REFRACTIVITY>
163.4226

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl N-(6-isocyanatohexyl)carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257798
     RDKit          3D
(6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester
 98101  0  0  0  0  0  0  0  0999 V2000
   -4.3092    6.9342   -4.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3512    5.5517   -4.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    5.7747   -2.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986    4.9408   -4.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430    3.5747   -3.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6859    1.2121   -3.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 35 88  1  0
 35 89  1  0
 35 90  1  0
 36 91  1  0
 37 92  1  0
 37 93  1  0
 38 94  1  0
 38 95  1  0
 40 96  1  0
 40 97  1  0
 40 98  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     -12.756  -5.813   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.725  -4.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.201  -3.204   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.219  -4.989   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.189  -3.845   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.682  -4.165   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.652  -3.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.128  -1.556   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.145  -3.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.519  -4.747   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.988  -4.586   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667  -3.080   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      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      16.004   1.540   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      18.672   3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.408  -1.684   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    9   14   40                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   16   22   39                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   20                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   21                                                            
CONECT   40   13                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0257798
HETATM    1  C1  UNL     1      -4.309   6.934  -4.726  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.351   5.552  -4.054  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.769   5.775  -2.629  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.999   4.941  -4.201  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.843   3.575  -3.598  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.789   2.623  -4.226  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.686   1.212  -3.682  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.693   0.391  -4.409  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.676   1.141  -2.215  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.859   1.677  -1.480  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.437   1.419  -0.040  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.622   0.145  -0.095  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.250   0.431   0.507  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.439   1.016   1.882  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.378   0.623   2.828  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.771  -0.571   2.794  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.270  -0.845   3.789  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.305  -1.770   3.192  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.318  -2.140   4.075  1.00  0.00           O  
HETATM   20  C19 UNL     1       3.661  -1.924   3.759  1.00  0.00           C  
HETATM   21  O2  UNL     1       3.889  -1.391   2.665  1.00  0.00           O  
HETATM   22  N1  UNL     1       4.711  -2.292   4.639  1.00  0.00           N  
HETATM   23  C20 UNL     1       6.077  -2.048   4.253  1.00  0.00           C  
HETATM   24  C21 UNL     1       6.411  -2.807   3.021  1.00  0.00           C  
HETATM   25  C22 UNL     1       7.854  -2.585   2.575  1.00  0.00           C  
HETATM   26  C23 UNL     1       8.052  -3.395   1.341  1.00  0.00           C  
HETATM   27  C24 UNL     1       9.394  -3.327   0.710  1.00  0.00           C  
HETATM   28  C25 UNL     1      10.524  -3.789   1.588  1.00  0.00           C  
HETATM   29  N2  UNL     1      10.700  -3.051   2.792  1.00  0.00           N  
HETATM   30  C26 UNL     1      11.705  -2.315   3.057  1.00  0.00           C  
HETATM   31  O3  UNL     1      12.894  -2.105   3.389  1.00  0.00           O  
HETATM   32  C27 UNL     1       0.541  -3.017   2.733  1.00  0.00           C  
HETATM   33  C28 UNL     1      -0.209  -2.615   1.490  1.00  0.00           C  
HETATM   34  C29 UNL     1      -1.215  -1.513   1.743  1.00  0.00           C  
HETATM   35  C30 UNL     1      -2.490  -2.153   2.182  1.00  0.00           C  
HETATM   36  C31 UNL     1      -1.326  -0.729   0.456  1.00  0.00           C  
HETATM   37  C32 UNL     1      -1.620  -1.623  -0.730  1.00  0.00           C  
HETATM   38  C33 UNL     1      -2.113  -0.758  -1.871  1.00  0.00           C  
HETATM   39  C34 UNL     1      -3.477  -0.191  -1.586  1.00  0.00           C  
HETATM   40  C35 UNL     1      -4.512  -1.223  -1.878  1.00  0.00           C  
HETATM   41  H1  UNL     1      -3.589   6.858  -5.553  1.00  0.00           H  
HETATM   42  H2  UNL     1      -3.987   7.656  -3.942  1.00  0.00           H  
HETATM   43  H3  UNL     1      -5.332   7.212  -5.096  1.00  0.00           H  
HETATM   44  H4  UNL     1      -5.089   4.910  -4.600  1.00  0.00           H  
HETATM   45  H5  UNL     1      -5.340   6.723  -2.569  1.00  0.00           H  
HETATM   46  H6  UNL     1      -5.530   4.980  -2.392  1.00  0.00           H  
HETATM   47  H7  UNL     1      -3.921   5.752  -1.912  1.00  0.00           H  
HETATM   48  H8  UNL     1      -2.279   5.611  -3.645  1.00  0.00           H  
HETATM   49  H9  UNL     1      -2.721   4.971  -5.275  1.00  0.00           H  
HETATM   50  H10 UNL     1      -2.965   3.693  -2.505  1.00  0.00           H  
HETATM   51  H11 UNL     1      -1.802   3.239  -3.860  1.00  0.00           H  
HETATM   52  H12 UNL     1      -3.623   2.633  -5.323  1.00  0.00           H  
HETATM   53  H13 UNL     1      -4.853   2.972  -4.085  1.00  0.00           H  
HETATM   54  H14 UNL     1      -2.670   0.849  -4.026  1.00  0.00           H  
HETATM   55  H15 UNL     1      -4.240  -0.536  -4.871  1.00  0.00           H  
HETATM   56  H16 UNL     1      -5.104   0.929  -5.318  1.00  0.00           H  
HETATM   57  H17 UNL     1      -5.567   0.075  -3.851  1.00  0.00           H  
HETATM   58  H18 UNL     1      -2.798   1.771  -1.862  1.00  0.00           H  
HETATM   59  H19 UNL     1      -5.048   2.753  -1.660  1.00  0.00           H  
HETATM   60  H20 UNL     1      -5.799   1.153  -1.638  1.00  0.00           H  
HETATM   61  H21 UNL     1      -3.776   2.287   0.230  1.00  0.00           H  
HETATM   62  H22 UNL     1      -5.307   1.342   0.642  1.00  0.00           H  
HETATM   63  H23 UNL     1      -4.177  -0.621   0.442  1.00  0.00           H  
HETATM   64  H24 UNL     1      -1.820   1.241  -0.155  1.00  0.00           H  
HETATM   65  H25 UNL     1      -2.444   2.124   1.818  1.00  0.00           H  
HETATM   66  H26 UNL     1      -3.467   0.746   2.254  1.00  0.00           H  
HETATM   67  H27 UNL     1      -1.068   1.338   3.599  1.00  0.00           H  
HETATM   68  H28 UNL     1       0.833   0.089   4.084  1.00  0.00           H  
HETATM   69  H29 UNL     1      -0.127  -1.292   4.701  1.00  0.00           H  
HETATM   70  H30 UNL     1       1.687  -1.301   2.247  1.00  0.00           H  
HETATM   71  H31 UNL     1       4.504  -2.745   5.577  1.00  0.00           H  
HETATM   72  H32 UNL     1       6.179  -0.947   4.142  1.00  0.00           H  
HETATM   73  H33 UNL     1       6.772  -2.303   5.102  1.00  0.00           H  
HETATM   74  H34 UNL     1       6.235  -3.893   3.241  1.00  0.00           H  
HETATM   75  H35 UNL     1       5.764  -2.553   2.177  1.00  0.00           H  
HETATM   76  H36 UNL     1       8.467  -2.906   3.448  1.00  0.00           H  
HETATM   77  H37 UNL     1       8.013  -1.518   2.429  1.00  0.00           H  
HETATM   78  H38 UNL     1       7.267  -3.053   0.607  1.00  0.00           H  
HETATM   79  H39 UNL     1       7.782  -4.454   1.545  1.00  0.00           H  
HETATM   80  H40 UNL     1       9.417  -4.019  -0.184  1.00  0.00           H  
HETATM   81  H41 UNL     1       9.604  -2.323   0.255  1.00  0.00           H  
HETATM   82  H42 UNL     1      10.366  -4.880   1.752  1.00  0.00           H  
HETATM   83  H43 UNL     1      11.446  -3.751   0.933  1.00  0.00           H  
HETATM   84  H44 UNL     1      -0.107  -3.405   3.525  1.00  0.00           H  
HETATM   85  H45 UNL     1       1.318  -3.740   2.423  1.00  0.00           H  
HETATM   86  H46 UNL     1       0.557  -2.304   0.731  1.00  0.00           H  
HETATM   87  H47 UNL     1      -0.693  -3.526   1.080  1.00  0.00           H  
HETATM   88  H48 UNL     1      -3.108  -2.563   1.356  1.00  0.00           H  
HETATM   89  H49 UNL     1      -2.200  -3.063   2.788  1.00  0.00           H  
HETATM   90  H50 UNL     1      -3.085  -1.535   2.885  1.00  0.00           H  
HETATM   91  H51 UNL     1      -0.282  -0.334   0.272  1.00  0.00           H  
HETATM   92  H52 UNL     1      -0.656  -2.085  -1.096  1.00  0.00           H  
HETATM   93  H53 UNL     1      -2.282  -2.460  -0.503  1.00  0.00           H  
HETATM   94  H54 UNL     1      -1.347   0.056  -1.995  1.00  0.00           H  
HETATM   95  H55 UNL     1      -2.150  -1.302  -2.825  1.00  0.00           H  
HETATM   96  H56 UNL     1      -4.365  -2.028  -1.091  1.00  0.00           H  
HETATM   97  H57 UNL     1      -5.555  -0.867  -1.660  1.00  0.00           H  
HETATM   98  H58 UNL     1      -4.410  -1.753  -2.827  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    4   44
CONECT    3   45   46   47
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7   52   53
CONECT    7    8    9   54
CONECT    8   55   56   57
CONECT    9   10   39   58
CONECT   10   11   59   60
CONECT   11   12   61   62
CONECT   12   13   39   63
CONECT   13   14   36   64
CONECT   14   15   65   66
CONECT   15   16   16   67
CONECT   16   17   34
CONECT   17   18   68   69
CONECT   18   19   32   70
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   71
CONECT   23   24   72   73
CONECT   24   25   74   75
CONECT   25   26   76   77
CONECT   26   27   78   79
CONECT   27   28   80   81
CONECT   28   29   82   83
CONECT   29   30   30
CONECT   30   31   31
CONECT   32   33   84   85
CONECT   33   34   86   87
CONECT   34   35   36
CONECT   35   88   89   90
CONECT   36   37   91
CONECT   37   38   92   93
CONECT   38   39   94   95
CONECT   39   40
CONECT   40   96   97   98
END

HMDB0257798
     RDKit          3D
(6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester
 98101  0  0  0  0  0  0  0  0999 V2000
   -4.3092    6.9342   -4.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3512    5.5517   -4.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    5.7747   -2.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986    4.9408   -4.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430    3.5747   -3.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7891    2.6228   -4.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    1.2121   -3.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6927    0.3914   -4.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6755    1.1407   -2.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8595    1.6768   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372    1.4192   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    0.1449   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496    0.4309    0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391    1.0157    1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784    0.6228    2.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710   -0.5713    2.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2701   -0.8451    3.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -1.7698    3.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -2.1405    4.0746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606   -1.9241    3.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895   -1.3911    2.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108   -2.2921    4.6386 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -2.0479    4.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109   -2.8068    3.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8536   -2.5852    2.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0519   -3.3952    1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3939   -3.3272    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243   -3.7894    1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7005   -3.0512    2.7920 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7642   -2.5534    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4672   -2.9055    3.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6039   -2.3229    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3663   -4.8795    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4459   -3.7508    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070   -3.4050    3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -3.7399    2.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -2.3037    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}-N-(6-isocyanatohexyl)methanimidate	Generator
(6-Isocyanatohexyl)carbamate 3b-cholesteryl ester	Generator
(6-Isocyanatohexyl)carbamate 3beta-cholesteryl ester	Generator
(6-Isocyanatohexyl)carbamate 3β-cholesteryl ester	Generator
(6-Isocyanatohexyl)carbamic acid 3b-cholesteryl ester	Generator
(6-Isocyanatohexyl)carbamic acid 3β-cholesteryl ester	Generator

Chemical Formula

C₃₅H₅₈N₂O₃

Average Molecular Weight

554.86

Monoisotopic Molecular Weight

554.444743736

IUPAC Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl N-(6-isocyanatohexyl)carbamate

Traditional Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl N-(6-isocyanatohexyl)carbamate

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)NCCCCCCN=C=O

InChI Identifier

InChI=1S/C35H58N2O3/c1-25(2)11-10-12-26(3)30-15-16-31-29-14-13-27-23-28(17-19-34(27,4)32(29)18-20-35(30,31)5)40-33(39)37-22-9-7-6-8-21-36-24-38/h13,25-26,28-32H,6-12,14-23H2,1-5H3,(H,37,39)

InChI Key

HPUQURIUNLWXHO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol
Delta-5-steroid
Carbamic acid ester
Isocyanate
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	7.64	ALOGPS
logP	8.7	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	15.48	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	67.76 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	163.42 m³·mol⁻¹	ChemAxon
Polarizability	69.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	269.313	30932474
DeepCCS	[M+Na]+	244.656	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester	CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)NCCCCCCN=C=O	3556.8	Standard polar	33892256
(6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester	CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)NCCCCCCN=C=O	3875.5	Standard non polar	33892256
(6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester	CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)NCCCCCCN=C=O	4212.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester,1TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)N(CCCCCCN=C=O)[Si](C)(C)C)CCC4(C)C3CCC12C	4280.0	Semi standard non polar	33892256
(6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester,1TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)N(CCCCCCN=C=O)[Si](C)(C)C)CCC4(C)C3CCC12C	4273.2	Standard non polar	33892256
(6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester,1TMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)N(CCCCCCN=C=O)[Si](C)(C)C)CCC4(C)C3CCC12C	4895.2	Standard polar	33892256
(6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester,1TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)N(CCCCCCN=C=O)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4528.5	Semi standard non polar	33892256
(6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester,1TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)N(CCCCCCN=C=O)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4470.6	Standard non polar	33892256
(6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester,1TBDMS,isomer #1	CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)N(CCCCCCN=C=O)[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4974.4	Standard polar	33892256

Spectra

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

13392976

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18410547

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 (6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester (HMDB0257798)

MOL for HMDB0257798 ((6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester)

3D MOL for HMDB0257798 ((6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester)

3D SDF for HMDB0257798 ((6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester)

3D-SDF for HMDB0257798 ((6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester)

PDB for HMDB0257798 ((6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester)

3D PDB for HMDB0257798 ((6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester)

SMILES for HMDB0257798 ((6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester)

INCHI for HMDB0257798 ((6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester)

Structure for HMDB0257798 ((6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester)

3D Structure for HMDB0257798 ((6-Isocyanatohexyl)carbamic acid 3beta-cholesteryl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized