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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:08:34 UTC

Update Date

2021-09-26 22:59:08 UTC

HMDB ID

HMDB0248698

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Atglistatin

Description

Atglistatin belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review a significant number of articles have been published on Atglistatin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Atglistatin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Atglistatin 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

HMDB0248698
     RDKit          3D
Atglistatin
 42 43  0  0  0  0  0  0  0  0999 V2000
    5.6850   -1.6333   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622   -0.6238   -0.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    0.0197    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -0.2540   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -0.7933   -0.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    0.7084    0.8259 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    1.1825    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    2.3055    1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938    2.8434    2.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    2.2518    1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    1.1587    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    0.5931    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134   -0.0321   -0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134   -0.5590   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767   -0.5067   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941   -1.0821   -0.9772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3501   -2.4593   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347   -0.4118   -1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892    0.1131    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    0.6460    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    0.6305    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -1.7189   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093   -2.6007   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6609   -1.3688   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268    1.1362    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2669   -0.3149    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9767   -0.2676    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    1.1096    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    2.7844    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188    3.7219    2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    2.6988    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -0.0834   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -1.0481   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012   -2.8990   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517   -3.0930   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5358   -2.5095    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8775   -0.6948   -2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9546    0.6785   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0946   -0.7236   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775    0.1679    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    1.1429    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -0.2151   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 11 21  2  0
 21  7  1  0
 20 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
M  END

  Mrv1652309112104082D          

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248698

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C(=O)NC1=CC=CC(=C1)C1=CC=C(C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N3O/c1-19(2)16-10-8-13(9-11-16)14-6-5-7-15(12-14)18-17(21)20(3)4/h5-12H,1-4H3,(H,18,21)

> <INCHI_KEY>
AWOPBSAJHCUSAS-UHFFFAOYSA-N

> <FORMULA>
C17H21N3O

> <MOLECULAR_WEIGHT>
283.375

> <EXACT_MASS>
283.168462308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.92747371901615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4'-(dimethylamino)-[1,1'-biphenyl]-3-yl]-3,3-dimethylurea

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.080032001666667

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.32991759650412

> <JCHEM_PKA_STRONGEST_BASIC>
4.794167735242337

> <JCHEM_POLAR_SURFACE_AREA>
35.580000000000005

> <JCHEM_REFRACTIVITY>
88.95589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4'-(dimethylamino)-[1,1'-biphenyl]-3-yl]-3,3-dimethylurea

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0248698
     RDKit          3D
Atglistatin
 42 43  0  0  0  0  0  0  0  0999 V2000
    5.6850   -1.6333   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622   -0.6238   -0.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    0.0197    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -0.2540   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -0.7933   -0.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    0.7084    0.8259 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    1.1825    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    2.3055    1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938    2.8434    2.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    2.2518    1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    1.1587    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    0.5931    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134   -0.0321   -0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134   -0.5590   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767   -0.5067   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941   -1.0821   -0.9772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3501   -2.4593   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347   -0.4118   -1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892    0.1131    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    0.6460    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    0.6305    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -1.7189   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093   -2.6007   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6609   -1.3688   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268    1.1362    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2669   -0.3149    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9767   -0.2676    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    1.1096    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    2.7844    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188    3.7219    2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    2.6988    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -0.0834   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -1.0481   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012   -2.8990   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517   -3.0930   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5358   -2.5095    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8775   -0.6948   -2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9546    0.6785   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0946   -0.7236   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775    0.1679    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    1.1429    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -0.2151   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 11 21  2  0
 21  7  1  0
 20 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       6.668 -10.010   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   12   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0248698
HETATM    1  C1  UNL     1       5.685  -1.633  -1.231  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.262  -0.624  -0.252  1.00  0.00           N  
HETATM    3  C2  UNL     1       6.237   0.020   0.601  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.896  -0.254  -0.121  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.043  -0.793  -0.858  1.00  0.00           O  
HETATM    6  N2  UNL     1       3.503   0.708   0.826  1.00  0.00           N  
HETATM    7  C4  UNL     1       2.201   1.183   1.085  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.107   2.305   1.931  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.894   2.843   2.263  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.233   2.252   1.745  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.191   1.159   0.919  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.440   0.593   0.423  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.513  -0.032  -0.826  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.713  -0.559  -1.245  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.877  -0.507  -0.492  1.00  0.00           C  
HETATM   16  N3  UNL     1      -5.094  -1.082  -0.977  1.00  0.00           N  
HETATM   17  C13 UNL     1      -5.350  -2.459  -0.557  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.035  -0.412  -1.825  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.789   0.113   0.736  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.595   0.646   1.172  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.039   0.631   0.595  1.00  0.00           C  
HETATM   22  H1  UNL     1       4.874  -1.719  -1.986  1.00  0.00           H  
HETATM   23  H2  UNL     1       5.809  -2.601  -0.708  1.00  0.00           H  
HETATM   24  H3  UNL     1       6.661  -1.369  -1.657  1.00  0.00           H  
HETATM   25  H4  UNL     1       6.127   1.136   0.483  1.00  0.00           H  
HETATM   26  H5  UNL     1       7.267  -0.315   0.322  1.00  0.00           H  
HETATM   27  H6  UNL     1       5.977  -0.268   1.647  1.00  0.00           H  
HETATM   28  H7  UNL     1       4.310   1.110   1.412  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.981   2.784   2.348  1.00  0.00           H  
HETATM   30  H9  UNL     1       0.819   3.722   2.924  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.198   2.699   2.025  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.627  -0.083  -1.425  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.792  -1.048  -2.211  1.00  0.00           H  
HETATM   34  H13 UNL     1      -6.201  -2.899  -1.093  1.00  0.00           H  
HETATM   35  H14 UNL     1      -4.452  -3.093  -0.771  1.00  0.00           H  
HETATM   36  H15 UNL     1      -5.536  -2.509   0.556  1.00  0.00           H  
HETATM   37  H16 UNL     1      -5.878  -0.695  -2.907  1.00  0.00           H  
HETATM   38  H17 UNL     1      -5.955   0.678  -1.708  1.00  0.00           H  
HETATM   39  H18 UNL     1      -7.095  -0.724  -1.609  1.00  0.00           H  
HETATM   40  H19 UNL     1      -4.677   0.168   1.344  1.00  0.00           H  
HETATM   41  H20 UNL     1      -2.516   1.143   2.150  1.00  0.00           H  
HETATM   42  H21 UNL     1       1.063  -0.215  -0.039  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4
CONECT    3   25   26   27
CONECT    4    5    5    6
CONECT    6    7   28
CONECT    7    8    8   21
CONECT    8    9   29
CONECT    9   10   10   30
CONECT   10   11   31
CONECT   11   12   21   21
CONECT   12   13   13   20
CONECT   13   14   32
CONECT   14   15   15   33
CONECT   15   16   19
CONECT   16   17   18
CONECT   17   34   35   36
CONECT   18   37   38   39
CONECT   19   20   20   40
CONECT   20   41
CONECT   21   42
END

HMDB0248698
     RDKit          3D
Atglistatin
 42 43  0  0  0  0  0  0  0  0999 V2000
    5.6850   -1.6333   -1.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622   -0.6238   -0.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    0.0197    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962   -0.2540   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0432   -0.7933   -0.8576 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    0.7084    0.8259 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    1.1825    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    2.3055    1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938    2.8434    2.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327    2.2518    1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913    1.1587    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    0.5931    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134   -0.0321   -0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134   -0.5590   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767   -0.5067   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941   -1.0821   -0.9772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3501   -2.4593   -0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0347   -0.4118   -1.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892    0.1131    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    0.6460    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392    0.6305    0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -1.7189   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093   -2.6007   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6609   -1.3688   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268    1.1362    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2669   -0.3149    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9767   -0.2676    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    1.1096    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    2.7844    2.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188    3.7219    2.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    2.6988    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272   -0.0834   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917   -1.0481   -2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2012   -2.8990   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517   -3.0930   -0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5358   -2.5095    0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8775   -0.6948   -2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9546    0.6785   -1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0946   -0.7236   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775    0.1679    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    1.1429    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -0.2151   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 11 21  2  0
 21  7  1  0
 20 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  6 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 14 33  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₁N₃O

Average Molecular Weight

283.375

Monoisotopic Molecular Weight

283.168462308

IUPAC Name

1-[4'-(dimethylamino)-[1,1'-biphenyl]-3-yl]-3,3-dimethylurea

Traditional Name

1-[4'-(dimethylamino)-[1,1'-biphenyl]-3-yl]-3,3-dimethylurea

CAS Registry Number

Not Available

SMILES

CN(C)C(=O)NC1=CC=CC(=C1)C1=CC=C(C=C1)N(C)C

InChI Identifier

InChI=1S/C17H21N3O/c1-19(2)16-10-8-13(9-11-16)14-6-5-7-15(12-14)18-17(21)20(3)4/h5-12H,1-4H3,(H,18,21)

InChI Key

AWOPBSAJHCUSAS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
N-phenylurea
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Tertiary amine
Urea
Amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.25	ALOGPS
logP	3.08	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.33	ChemAxon
pKa (Strongest Basic)	4.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	35.58 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	88.96 m³·mol⁻¹	ChemAxon
Polarizability	32.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	167.452	30932474
DeepCCS	[M-H]-	165.095	30932474
DeepCCS	[M-2H]-	198.753	30932474
DeepCCS	[M+Na]+	173.981	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Atglistatin	CN(C)C(=O)NC1=CC=CC(=C1)C1=CC=C(C=C1)N(C)C	3507.0	Standard polar	33892256
Atglistatin	CN(C)C(=O)NC1=CC=CC(=C1)C1=CC=C(C=C1)N(C)C	2347.7	Standard non polar	33892256
Atglistatin	CN(C)C(=O)NC1=CC=CC(=C1)C1=CC=C(C=C1)N(C)C	2936.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Atglistatin,1TMS,isomer #1	CN(C)C(=O)N(C1=CC=CC(C2=CC=C(N(C)C)C=C2)=C1)[Si](C)(C)C	2584.4	Semi standard non polar	33892256
Atglistatin,1TMS,isomer #1	CN(C)C(=O)N(C1=CC=CC(C2=CC=C(N(C)C)C=C2)=C1)[Si](C)(C)C	2815.4	Standard non polar	33892256
Atglistatin,1TMS,isomer #1	CN(C)C(=O)N(C1=CC=CC(C2=CC=C(N(C)C)C=C2)=C1)[Si](C)(C)C	3187.7	Standard polar	33892256
Atglistatin,1TBDMS,isomer #1	CN(C)C(=O)N(C1=CC=CC(C2=CC=C(N(C)C)C=C2)=C1)[Si](C)(C)C(C)(C)C	2902.8	Semi standard non polar	33892256
Atglistatin,1TBDMS,isomer #1	CN(C)C(=O)N(C1=CC=CC(C2=CC=C(N(C)C)C=C2)=C1)[Si](C)(C)C(C)(C)C	3051.3	Standard non polar	33892256
Atglistatin,1TBDMS,isomer #1	CN(C)C(=O)N(C1=CC=CC(C2=CC=C(N(C)C)C=C2)=C1)[Si](C)(C)C(C)(C)C	3261.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Atglistatin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-5190000000-52937e4a3dedcb1615db	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Atglistatin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atglistatin 10V, Positive-QTOF	splash10-001i-0090000000-1193555a65228b8eaef0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atglistatin 20V, Positive-QTOF	splash10-00ec-9180000000-7a4f9f57792822e388a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atglistatin 40V, Positive-QTOF	splash10-00di-9220000000-b579063e850a5cce4346	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atglistatin 10V, Negative-QTOF	splash10-001i-0090000000-05b8ccf84ebcd5ef1762	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atglistatin 20V, Negative-QTOF	splash10-0006-9070000000-83725c6f9fc6cbfd2d4b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Atglistatin 40V, Negative-QTOF	splash10-0006-9740000000-7e1cbcdbf7a996c8c9f4	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

30646765

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71699712

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 Atglistatin (HMDB0248698)

MOL for HMDB0248698 (Atglistatin)

3D MOL for HMDB0248698 (Atglistatin)

3D SDF for HMDB0248698 (Atglistatin)

3D-SDF for HMDB0248698 (Atglistatin)

PDB for HMDB0248698 (Atglistatin)

3D PDB for HMDB0248698 (Atglistatin)

SMILES for HMDB0248698 (Atglistatin)

INCHI for HMDB0248698 (Atglistatin)

Structure for HMDB0248698 (Atglistatin)

3D Structure for HMDB0248698 (Atglistatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra