Hmdb loader

Showing metabocard for Cycloate (HMDB0250636)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:43:53 UTC
Update Date2021-09-26 23:02:13 UTC
HMDB IDHMDB0250636
Secondary Accession NumbersNone
Metabolite Identification
Common NameCycloate
DescriptionCycloate, also known as cycloic acid or ro-neet, belongs to the class of organic compounds known as thiocarbamic acid derivatives. These are organic compounds containing a functional group with the general structure OC(=S)NR2 or SC(=O)NR2. Based on a literature review a significant number of articles have been published on Cycloate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cycloate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cycloate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250636 (Cycloate)


  Mrv0541 02241205002D          

 14 14  0  0  0  0            999 V2000
   -1.8414   -1.7605    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
   -0.6039   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -4.6184    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
  3  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  1  0  0  0  0
  6  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
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250636 (Cycloate)

HMDB0250636
     RDKit          3D
Cycloate
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.8690   -1.1616    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -1.4023    2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -1.0031    1.1682 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.7466    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285    1.4689    1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    1.2952    0.1351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093    2.7419   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    3.0611   -1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    0.5050   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627   -0.0193    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282   -1.2082    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723   -1.6374   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -1.8579   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -0.5082   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -0.1342    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -1.9017    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978   -1.2907    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -0.7787    2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -2.4511    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    3.0550   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255    3.2742    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    2.3501   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.1777   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    4.0547   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    1.2156   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    0.8086    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503   -0.1587    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -2.0717    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7891   -1.0661    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861   -0.8213   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -2.5874   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079   -2.5462   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -2.3508   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -0.1346   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   -0.6634   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
M  END
Download

3D SDF for HMDB0250636 (Cycloate)


  Mrv0541 02241205002D          

 14 14  0  0  0  0            999 V2000
   -1.8414   -1.7605    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
   -0.6039   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -3.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -4.6184    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
  3  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  1  0  0  0  0
  6  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
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250636

> <DATABASE_NAME>
hmdb

> <SMILES>
CCSC(=O)N(CC)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3

> <INCHI_KEY>
DFCAFRGABIXSDS-UHFFFAOYSA-N

> <FORMULA>
C11H21NOS

> <MOLECULAR_WEIGHT>
215.356

> <EXACT_MASS>
215.134384989

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.38061835273314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclohexyl-N-ethyl(ethylsulfanyl)formamide

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.2000929229999997

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
62.739200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cycloate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0250636 (Cycloate)

HMDB0250636
     RDKit          3D
Cycloate
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.8690   -1.1616    1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6889   -1.4023    2.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1609   -1.0031    1.1682 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.7466    0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285    1.4689    1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    1.2952    0.1351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093    2.7419   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    3.0611   -1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1665    0.5050   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627   -0.0193    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282   -1.2082    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723   -1.6374   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249   -1.8579   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   -0.5082   -1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -0.1342    0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -1.9017    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978   -1.2907    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -0.7787    2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -2.4511    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    3.0550   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5255    3.2742    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707    2.3501   -2.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.1777   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399    4.0547   -1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794    1.2156   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5436    0.8086    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503   -0.1587    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411   -2.0717    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7891   -1.0661    1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1861   -0.8213   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -2.5874   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8079   -2.5462   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -2.3508   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -0.1346   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   -0.6634   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
M  END
Download

PDB for HMDB0250636 (Cycloate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.437  -3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      -1.127  -4.620   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0      -0.357  -5.954   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.127  -7.287   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       1.183  -5.954   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.953  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.493  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.953  -7.287   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.493  -7.287   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.263  -8.621   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.493  -9.955   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.953  -9.955   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.183  -8.621   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0250636 (Cycloate)

COMPND    HMDB0250636
HETATM    1  C1  UNL     1       3.869  -1.162   1.120  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.689  -1.402   2.039  1.00  0.00           C  
HETATM    3  S1  UNL     1       1.161  -1.003   1.168  1.00  0.00           S  
HETATM    4  C3  UNL     1       1.071   0.747   0.811  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.028   1.469   1.185  1.00  0.00           O  
HETATM    6  N1  UNL     1      -0.032   1.295   0.135  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.009   2.742  -0.119  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.632   3.061  -1.427  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.167   0.505  -0.306  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.863  -0.019   0.912  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.728  -1.208   0.677  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.772  -1.637  -0.770  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.325  -1.858  -1.187  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.693  -0.508  -1.274  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.846  -0.134   0.685  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.922  -1.902   0.306  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.798  -1.291   1.730  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.846  -0.779   2.944  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.729  -2.451   2.371  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.085   3.055  -0.173  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.525   3.274   0.682  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.371   2.350  -2.242  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.718   3.178  -1.283  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.240   4.055  -1.764  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.879   1.216  -0.824  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.544   0.809   1.275  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.150  -0.159   1.746  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.341  -2.072   1.258  1.00  0.00           H  
HETATM   29  H15 UNL     1      -3.789  -1.066   1.007  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.186  -0.821  -1.390  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.312  -2.587  -0.859  1.00  0.00           H  
HETATM   32  H18 UNL     1      -0.808  -2.546  -0.479  1.00  0.00           H  
HETATM   33  H19 UNL     1      -1.298  -2.351  -2.180  1.00  0.00           H  
HETATM   34  H20 UNL     1      -0.881  -0.135  -2.324  1.00  0.00           H  
HETATM   35  H21 UNL     1       0.418  -0.663  -1.246  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    9
CONECT    7    8   20   21
CONECT    8   22   23   24
CONECT    9   10   14   25
CONECT   10   11   26   27
CONECT   11   12   28   29
CONECT   12   13   30   31
CONECT   13   14   32   33
CONECT   14   34   35
END
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SMILES for HMDB0250636 (Cycloate)

CCSC(=O)N(CC)C1CCCCC1
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INCHI for HMDB0250636 (Cycloate)

InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Cycloic acidGenerator
Ro-neetMeSH
RoneetMeSH
S-Ethyl-N-cyclohexylthiocarbamateMeSH
CycleateMeSH
EthsaneMeSH
EtsanMeSH
Chemical FormulaC11H21NOS
Average Molecular Weight215.356
Monoisotopic Molecular Weight215.134384989
IUPAC NameN-cyclohexyl-N-ethyl(ethylsulfanyl)formamide
Traditional Namecycloate
CAS Registry NumberNot Available
SMILES
CCSC(=O)N(CC)C1CCCCC1
InChI Identifier
InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3
InChI KeyDFCAFRGABIXSDS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiocarbamic acid derivatives. These are organic compounds containing a functional group with the general structure OC(=S)NR2 or SC(=O)NR2.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiocarbonyl compounds
Sub ClassThiocarbamic acid derivatives
Direct ParentThiocarbamic acid derivatives
Alternative Parents
Substituents
  • Thiocarbamic acid derivative
  • Carbonic acid derivative
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.97ALOGPS
logP3.2ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity62.74 m³·mol⁻¹ChemAxon
Polarizability25.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+155.70930932474
DeepCCS[M-H]-152.47230932474
DeepCCS[M-2H]-188.87530932474
DeepCCS[M+Na]+164.50730932474
AllCCS[M+H]+150.732859911
AllCCS[M+H-H2O]+147.132859911
AllCCS[M+NH4]+154.032859911
AllCCS[M+Na]+155.032859911
AllCCS[M-H]-152.232859911
AllCCS[M+Na-2H]-153.332859911
AllCCS[M+HCOO]-154.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CycloateCCSC(=O)N(CC)C1CCCCC12388.6Standard polar33892256
CycloateCCSC(=O)N(CC)C1CCCCC11613.4Standard non polar33892256
CycloateCCSC(=O)N(CC)C1CCCCC11622.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cycloate GC-MS (Non-derivatized) - 70eV, Positivesplash10-003r-9600000000-8e2fb40b722933a7889f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cycloate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0kcr-9200000000-0c5f2692d5afc58268682014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 10V, Positive-QTOFsplash10-014i-5490000000-aef849d1f9655a9a97e12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 20V, Positive-QTOFsplash10-0w4i-7920000000-8363e613eff2215f23c22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 40V, Positive-QTOFsplash10-001l-9100000000-51941b4a270e331dd96f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 10V, Negative-QTOFsplash10-03di-4970000000-b36b721a030b6a288c192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 20V, Negative-QTOFsplash10-0imi-5910000000-61c35786dd68ccd5e90e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 40V, Negative-QTOFsplash10-00b9-5900000000-07a29c8bbb3fac41dce02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 10V, Positive-QTOFsplash10-00lr-9440000000-3bcba50c495a72549bdb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 20V, Positive-QTOFsplash10-001i-9200000000-fec3d450c05cdf8d838f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 40V, Positive-QTOFsplash10-001i-9100000000-ea3fde4fe9b617c53ab32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 10V, Negative-QTOFsplash10-03di-7190000000-bf88e1da2506eb7a04692021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 20V, Negative-QTOFsplash10-0a4i-9000000000-749fb73a3614fe71646e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cycloate 40V, Negative-QTOFsplash10-01ox-9000000000-6a7d6aa09f04a77e5e7e2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13698
KEGG Compound IDC18780
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14337
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]