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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:00:06 UTC

Update Date

2021-09-26 23:00:25 UTC

HMDB ID

HMDB0249489

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin

Description

3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin, also known as BW 868C, belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4. Based on a literature review very few articles have been published on 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin 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


  Mrv1652309112106002D          

 33 35  0  0  0  0            999 V2000
   -2.0314   -6.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -5.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898   -5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052   -5.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336   -6.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467   -6.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -4.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  7 33  1  0  0  0  0
M  END

HMDB0249489
     RDKit          3D
3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin
 70 72  0  0  0  0  0  0  0  0999 V2000
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 33 70  1  0
M  END


  Mrv1652309112106002D          

 33 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0249489

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CNN1C(CCCCCCC(O)=O)C(=O)N(CC2=CC=CC=C2)C1=O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H37N3O5/c29-22(20-13-7-4-8-14-20)17-26-28-21(15-9-1-2-10-16-23(30)31)24(32)27(25(28)33)18-19-11-5-3-6-12-19/h3,5-6,11-12,20-22,26,29H,1-2,4,7-10,13-18H2,(H,30,31)

> <INCHI_KEY>
YZJVWSKJHGEIBL-UHFFFAOYSA-N

> <FORMULA>
C25H37N3O5

> <MOLECULAR_WEIGHT>
459.587

> <EXACT_MASS>
459.273321303

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
51.39568788053387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{1-benzyl-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxoimidazolidin-4-yl}heptanoic acid

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
3.0040573838195037

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.210522021643907

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7762825126302237

> <JCHEM_PKA_STRONGEST_BASIC>
4.988455732554381

> <JCHEM_POLAR_SURFACE_AREA>
110.18

> <JCHEM_REFRACTIVITY>
134.76280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{1-benzyl-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxoimidazolidin-4-yl}heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249489
     RDKit          3D
3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin
 70 72  0  0  0  0  0  0  0  0999 V2000
   -5.4486   -4.4582   -2.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5571   -4.9234   -0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -5.3175   -0.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433   -5.0523   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936   -3.7329    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227   -2.6597   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835   -1.3228    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -1.4719    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -0.2051    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    0.9240    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    2.0938    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    2.2525    2.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    2.9806    0.6984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    4.4181    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252    5.0204    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    4.3250   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    4.8531   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612    6.1447   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774    6.8751   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367    6.3296    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    2.1522   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    2.5604   -1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    0.8052    0.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -0.3302   -0.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    0.0088   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -1.2208   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -2.0136    0.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302   -0.7931   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165   -2.0158   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664   -1.7144   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083   -1.4838    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893   -0.7978    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    0.0308    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2075   -6.1989   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -5.8485    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5122   -5.4050   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -3.4477    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -3.9442    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444   -2.5314   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   -2.9958   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -1.0036    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528   -0.6127   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -1.9739    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -2.1630    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566    0.1223    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -0.4400    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378    1.2746    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873    4.7500    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    4.7034    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    3.3151   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    4.2851   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746    6.5644   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118    7.8981   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270    6.9227    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541   -0.8732    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    0.6451   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    0.4637    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -1.7830   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950   -1.5528    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949   -0.2013   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298   -2.2564   -2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864   -2.9032   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   -2.6251   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0760   -0.8702   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625   -2.4548    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7332   -0.8900    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   -1.5275    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146   -0.0720    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602    0.5470   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646    0.8213    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 23 10  1  0
 33 28  1  0
 20 15  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 31 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  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      -3.792 -11.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.112 -10.448   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.968  -9.417   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.503  -9.893   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.183 -11.399   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.327 -12.430   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.359  -8.862   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.106  -9.338   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.251  -8.308   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       3.715  -8.784   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.961  -7.879   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.207  -8.784   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.672  -8.308   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       5.731 -10.248   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.191 -10.248   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.286 -11.494   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.636 -11.494   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.010 -12.901   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.915 -14.147   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.289 -15.554   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.757 -15.715   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.852 -14.469   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.478 -13.062   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.961  -6.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.295  -5.569   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.628  -6.339   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.962  -5.569   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.296  -6.339   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.629  -5.569   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.963  -6.339   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.297  -5.569   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.963  -7.879   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.679  -7.356   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   33                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   24                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   11   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    7                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0249489
HETATM    1  O1  UNL     1      -5.449  -4.458  -2.145  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.557  -4.923  -0.989  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.762  -5.318  -0.472  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.343  -5.052  -0.149  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.994  -3.733   0.507  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.723  -2.660  -0.498  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.384  -1.323   0.111  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.149  -1.472   0.966  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.723  -0.205   1.612  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.369   0.924   0.733  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.012   2.094   1.628  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.224   2.253   2.831  1.00  0.00           O  
HETATM   13  N1  UNL     1      -0.355   2.981   0.698  1.00  0.00           N  
HETATM   14  C10 UNL     1      -0.304   4.418   0.787  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.425   5.020   0.045  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.111   4.325  -0.909  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.161   4.853  -1.612  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.561   6.145  -1.363  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.877   6.875  -0.395  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.837   6.330   0.292  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.243   2.152  -0.322  1.00  0.00           C  
HETATM   22  O4  UNL     1       0.905   2.560  -1.315  1.00  0.00           O  
HETATM   23  N2  UNL     1      -0.084   0.805   0.050  1.00  0.00           N  
HETATM   24  N3  UNL     1       0.687  -0.330  -0.191  1.00  0.00           N  
HETATM   25  C18 UNL     1       2.073   0.009  -0.469  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.915  -1.221  -0.711  1.00  0.00           C  
HETATM   27  O5  UNL     1       2.882  -2.014   0.420  1.00  0.00           O  
HETATM   28  C20 UNL     1       4.330  -0.793  -0.995  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.217  -2.016  -1.262  1.00  0.00           C  
HETATM   30  C22 UNL     1       6.666  -1.714  -0.879  1.00  0.00           C  
HETATM   31  C23 UNL     1       6.808  -1.484   0.602  1.00  0.00           C  
HETATM   32  C24 UNL     1       5.589  -0.798   1.186  1.00  0.00           C  
HETATM   33  C25 UNL     1       4.980   0.031   0.068  1.00  0.00           C  
HETATM   34  H1  UNL     1      -7.208  -6.199  -0.584  1.00  0.00           H  
HETATM   35  H2  UNL     1      -4.501  -5.848   0.599  1.00  0.00           H  
HETATM   36  H3  UNL     1      -3.512  -5.405  -0.800  1.00  0.00           H  
HETATM   37  H4  UNL     1      -4.795  -3.448   1.207  1.00  0.00           H  
HETATM   38  H5  UNL     1      -3.083  -3.944   1.127  1.00  0.00           H  
HETATM   39  H6  UNL     1      -4.644  -2.531  -1.119  1.00  0.00           H  
HETATM   40  H7  UNL     1      -2.920  -2.996  -1.204  1.00  0.00           H  
HETATM   41  H8  UNL     1      -4.263  -1.004   0.702  1.00  0.00           H  
HETATM   42  H9  UNL     1      -3.253  -0.613  -0.720  1.00  0.00           H  
HETATM   43  H10 UNL     1      -1.368  -1.974   0.418  1.00  0.00           H  
HETATM   44  H11 UNL     1      -2.449  -2.163   1.811  1.00  0.00           H  
HETATM   45  H12 UNL     1      -2.557   0.122   2.294  1.00  0.00           H  
HETATM   46  H13 UNL     1      -0.835  -0.440   2.247  1.00  0.00           H  
HETATM   47  H14 UNL     1      -2.138   1.275   0.053  1.00  0.00           H  
HETATM   48  H15 UNL     1       0.687   4.750   0.419  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.404   4.703   1.874  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.804   3.315  -1.118  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.681   4.285  -2.354  1.00  0.00           H  
HETATM   52  H19 UNL     1      -4.375   6.564  -1.905  1.00  0.00           H  
HETATM   53  H20 UNL     1      -3.212   7.898  -0.218  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.327   6.923   1.034  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.654  -0.873   0.726  1.00  0.00           H  
HETATM   56  H23 UNL     1       2.102   0.645  -1.353  1.00  0.00           H  
HETATM   57  H24 UNL     1       2.446   0.464   0.471  1.00  0.00           H  
HETATM   58  H25 UNL     1       2.538  -1.783  -1.607  1.00  0.00           H  
HETATM   59  H26 UNL     1       2.495  -1.553   1.191  1.00  0.00           H  
HETATM   60  H27 UNL     1       4.395  -0.201  -1.957  1.00  0.00           H  
HETATM   61  H28 UNL     1       5.230  -2.256  -2.349  1.00  0.00           H  
HETATM   62  H29 UNL     1       4.886  -2.903  -0.726  1.00  0.00           H  
HETATM   63  H30 UNL     1       7.241  -2.625  -1.129  1.00  0.00           H  
HETATM   64  H31 UNL     1       7.076  -0.870  -1.465  1.00  0.00           H  
HETATM   65  H32 UNL     1       6.962  -2.455   1.146  1.00  0.00           H  
HETATM   66  H33 UNL     1       7.733  -0.890   0.760  1.00  0.00           H  
HETATM   67  H34 UNL     1       4.850  -1.528   1.550  1.00  0.00           H  
HETATM   68  H35 UNL     1       5.915  -0.072   1.973  1.00  0.00           H  
HETATM   69  H36 UNL     1       5.860   0.547  -0.444  1.00  0.00           H  
HETATM   70  H37 UNL     1       4.365   0.821   0.485  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   23   47
CONECT   11   12   12   13
CONECT   13   14   21
CONECT   14   15   48   49
CONECT   15   16   16   20
CONECT   16   17   50
CONECT   17   18   18   51
CONECT   18   19   52
CONECT   19   20   20   53
CONECT   20   54
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   55
CONECT   25   26   56   57
CONECT   26   27   28   58
CONECT   27   59
CONECT   28   29   33   60
CONECT   29   30   61   62
CONECT   30   31   63   64
CONECT   31   32   65   66
CONECT   32   33   67   68
CONECT   33   69   70
END

HMDB0249489
     RDKit          3D
3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin
 70 72  0  0  0  0  0  0  0  0999 V2000
   -5.4486   -4.4582   -2.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5571   -4.9234   -0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7618   -5.3175   -0.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3433   -5.0523   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9936   -3.7329    0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227   -2.6597   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835   -1.3228    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -1.4719    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235   -0.2051    1.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    0.9240    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122    2.0938    1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    2.2525    2.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    2.9806    0.6984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    4.4181    0.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252    5.0204    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    4.3250   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1615    4.8531   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612    6.1447   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8774    6.8751   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367    6.3296    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    2.1522   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    2.5604   -1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    0.8052    0.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6868   -0.3302   -0.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    0.0088   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149   -1.2208   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -2.0136    0.4203 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3302   -0.7931   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165   -2.0158   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664   -1.7144   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083   -1.4838    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893   -0.7978    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    0.0308    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2075   -6.1989   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5008   -5.8485    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5122   -5.4050   -0.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953   -3.4477    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825   -3.9442    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444   -2.5314   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   -2.9958   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -1.0036    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528   -0.6127   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -1.9739    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -2.1630    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566    0.1223    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -0.4400    2.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378    1.2746    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873    4.7500    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036    4.7034    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    3.3151   -1.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    4.2851   -2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746    6.5644   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118    7.8981   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270    6.9227    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541   -0.8732    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    0.6451   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    0.4637    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -1.7830   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950   -1.5528    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949   -0.2013   -1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2298   -2.2564   -2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864   -2.9032   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   -2.6251   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0760   -0.8702   -1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9625   -2.4548    1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7332   -0.8900    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   -1.5275    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146   -0.0720    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602    0.5470   -0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3646    0.8213    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 23 10  1  0
 33 28  1  0
 20 15  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 31 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-{1-benzyl-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxoimidazolidin-4-yl}heptanoate	HMDB
BW 868C	HMDB
BW a 868C	HMDB
BW-a-868C	HMDB
BW-a868c	HMDB
BWA868c	HMDB

Chemical Formula

C₂₅H₃₇N₃O₅

Average Molecular Weight

459.587

Monoisotopic Molecular Weight

459.273321303

IUPAC Name

7-{1-benzyl-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxoimidazolidin-4-yl}heptanoic acid

Traditional Name

7-{1-benzyl-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxoimidazolidin-4-yl}heptanoic acid

CAS Registry Number

Not Available

SMILES

OC(CNN1C(CCCCCCC(O)=O)C(=O)N(CC2=CC=CC=C2)C1=O)C1CCCCC1

InChI Identifier

InChI=1S/C25H37N3O5/c29-22(20-13-7-4-8-14-20)17-26-28-21(15-9-1-2-10-16-23(30)31)24(32)27(25(28)33)18-19-11-5-3-6-12-19/h3,5-6,11-12,20-22,26,29H,1-2,4,7-10,13-18H2,(H,30,31)

InChI Key

YZJVWSKJHGEIBL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Hydantoins

Alternative Parents

Substituents

Hydantoin
Alpha-amino acid or derivatives
Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Benzenoid
Dicarboximide
Semicarbazide
Secondary alcohol
Carbonic acid derivative
Carboxylic acid derivative
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Alcohol
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.35	ALOGPS
logP	3	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	4.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.18 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	134.76 m³·mol⁻¹	ChemAxon
Polarizability	51.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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+H]+	208.423	30932474
DeepCCS	[M-H]-	206.065	30932474
DeepCCS	[M-2H]-	240.008	30932474
DeepCCS	[M+Na]+	215.875	30932474
AllCCS	[M+H]+	209.0	32859911
AllCCS	[M+H-H2O]+	207.2	32859911
AllCCS	[M+NH4]+	210.6	32859911
AllCCS	[M+Na]+	211.1	32859911
AllCCS	[M-H]-	204.0	32859911
AllCCS	[M+Na-2H]-	205.4	32859911
AllCCS	[M+HCOO]-	207.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.1184 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.27 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2649.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	207.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	216.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	417.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	610.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	631.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	270.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1362.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	583.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1651.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	380.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	401.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	285.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	84.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	65.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin	OC(CNN1C(CCCCCCC(O)=O)C(=O)N(CC2=CC=CC=C2)C1=O)C1CCCCC1	4846.9	Standard polar	33892256
3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin	OC(CNN1C(CCCCCCC(O)=O)C(=O)N(CC2=CC=CC=C2)C1=O)C1CCCCC1	3878.7	Standard non polar	33892256
3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin	OC(CNN1C(CCCCCCC(O)=O)C(=O)N(CC2=CC=CC=C2)C1=O)C1CCCCC1	3802.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCC1C(=O)N(CC2=CC=CC=C2)C(=O)N1N(CC(O[Si](C)(C)C)C1CCCCC1)[Si](C)(C)C	3561.9	Semi standard non polar	33892256
3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCC1C(=O)N(CC2=CC=CC=C2)C(=O)N1N(CC(O[Si](C)(C)C)C1CCCCC1)[Si](C)(C)C	3667.5	Standard non polar	33892256
3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCCCC1C(=O)N(CC2=CC=CC=C2)C(=O)N1N(CC(O[Si](C)(C)C)C1CCCCC1)[Si](C)(C)C	4386.5	Standard polar	33892256
3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCC1C(=O)N(CC2=CC=CC=C2)C(=O)N1N(CC(O[Si](C)(C)C(C)(C)C)C1CCCCC1)[Si](C)(C)C(C)(C)C	4204.2	Semi standard non polar	33892256
3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCC1C(=O)N(CC2=CC=CC=C2)C(=O)N1N(CC(O[Si](C)(C)C(C)(C)C)C1CCCCC1)[Si](C)(C)C(C)(C)C	4164.8	Standard non polar	33892256
3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCC1C(=O)N(CC2=CC=CC=C2)C(=O)N1N(CC(O[Si](C)(C)C(C)(C)C)C1CCCCC1)[Si](C)(C)C(C)(C)C	4496.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9807200000-6cf33681fc8cb2059855	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin 10V, Positive-QTOF	splash10-01ox-0100900000-72cec19b072e4b271d77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin 20V, Positive-QTOF	splash10-006x-0007900000-98c9dc7506fe22bf9950	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin 40V, Positive-QTOF	splash10-0kka-9575100000-38cd7c608b51bdd031bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin 10V, Negative-QTOF	splash10-066r-0029800000-b7ec64142c6e2a10f115	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin 20V, Negative-QTOF	splash10-066r-1159500000-fbe09db97fa812c695dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin 40V, Negative-QTOF	splash10-00b9-0291100000-b969c8eee64856328fdc	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

108844

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122021

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 3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin (HMDB0249489)

MOL for HMDB0249489 (3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin)

3D MOL for HMDB0249489 (3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin)

3D SDF for HMDB0249489 (3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin)

3D-SDF for HMDB0249489 (3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin)

PDB for HMDB0249489 (3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin)

3D PDB for HMDB0249489 (3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin)

SMILES for HMDB0249489 (3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin)

INCHI for HMDB0249489 (3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin)

Structure for HMDB0249489 (3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin)

3D Structure for HMDB0249489 (3-Benzyl-5-(6-carboxyhexyl)-1-(2-cyclohexyl-2-hydroxyethylamino)hydantoin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra