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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:20:46 UTC

Update Date

2021-09-26 23:15:46 UTC

HMDB ID

HMDB0258667

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-

Description

3-(2-chloroethyl)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-1-(2-methylpropyl)-3-nitrosourea belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on 3-(2-chloroethyl)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-1-(2-methylpropyl)-3-nitrosourea. This compound has been identified in human blood as reported by (PMID: 31557052 ). Urea, n-(2-chloroethyl)-n'-(4-o-alpha-d-glucopyranosyl-beta-d-glucopyranosyl)-n'-(2-methylpropyl)-n-nitroso- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- 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


  Mrv1652309112122212D          

 35 36  0  0  0  0            999 V2000
    5.6687   -2.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END

HMDB0258667
     RDKit          3D
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)...
 69 70  0  0  0  0  0  0  0  0999 V2000
   -3.8488   -2.3157    2.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096   -1.1797    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8535    0.0828    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 69  1  0
M  END


  Mrv1652309112122212D          

 35 36  0  0  0  0            999 V2000
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 16 25  1  0  0  0  0
  8 26  1  0  0  0  0
  7 27  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258667

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CN(C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(=O)N(CCCl)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H34ClN3O12/c1-8(2)5-22(19(31)23(21-32)4-3-20)17-14(29)13(28)16(10(7-25)33-17)35-18-15(30)12(27)11(26)9(6-24)34-18/h8-18,24-30H,3-7H2,1-2H3

> <INCHI_KEY>
FTBIJUNCCGTXHL-UHFFFAOYSA-N

> <FORMULA>
C19H34ClN3O12

> <MOLECULAR_WEIGHT>
531.94

> <EXACT_MASS>
531.1831012

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.43373440299053

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-chloroethyl)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-1-(2-methylpropyl)-3-nitrosourea

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-2.358652115

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.621657966158672

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.048336484654307

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9805509157380534

> <JCHEM_POLAR_SURFACE_AREA>
222.27999999999997

> <JCHEM_REFRACTIVITY>
116.35269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-chloroethyl)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-1-(2-methylpropyl)-3-nitrosourea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258667
     RDKit          3D
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)...
 69 70  0  0  0  0  0  0  0  0999 V2000
   -3.8488   -2.3157    2.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096   -1.1797    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035   -0.8939    2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535    0.0828    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    0.0129    0.4758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    0.2258   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307   -0.0396   -1.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588    0.6763   -1.6727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561    1.1672   -1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3941    0.2187   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8740    1.1952   -0.9850 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644    0.6114   -3.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    1.3893   -3.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -0.2150    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684    0.9768    1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    1.2393    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991    2.4826   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    3.6251    0.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    0.1282   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.2292   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    0.3324   -1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090   -0.7757   -1.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -0.6451   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371   -1.9699   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0439   -1.8062    0.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    0.3511   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7832    1.0822   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818    1.3398   -1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639    0.7093   -3.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    1.5870   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299    2.0375    0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -1.2335    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -1.5818    1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -1.4067    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005   -2.4475    1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309   -2.0511    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665   -2.9301    2.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -3.0084    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606   -1.5716    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4539   -0.1253    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909   -1.8396    2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7268   -0.5956    3.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812    0.3395    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880    0.9038    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745    1.9182   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283    1.8934   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3933   -0.5702   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5131   -0.2612   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -0.3988    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    1.5968    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.3317   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    2.6748   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575    3.3648    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    0.2006   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    0.3006   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -0.2890    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2989   -2.3446   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -2.7180    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222   -1.2203    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -0.1320   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    1.5214   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9559    2.2723   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657   -0.2251   -3.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556    2.4425   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550    3.0246    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712   -1.9863   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -2.5436    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -1.8850   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -3.2790    0.9969 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 14  1  0
 30 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 14 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  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      10.582  -4.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.566  -4.056   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.566  -6.724   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       9.336  -8.057   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.566  -9.391   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.026  -9.391   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.256 -10.725   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.026 -12.058   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.566 -12.058   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336 -10.725   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.336 -13.392   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.876 -13.392   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.256 -13.392   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.716 -13.392   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.946 -14.726   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.406 -14.726   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.636 -13.392   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.406 -12.058   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.946 -12.058   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.636 -10.725   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.096 -10.725   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.096 -13.392   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.636 -16.059   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.716 -16.059   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.716 -10.725   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.256  -8.057   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.876  -8.057   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.646  -9.391   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      11.646  -6.724   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      13.186  -6.724   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.956  -5.390   0.000  0.00  0.00           C+0
HETATM   33 Cl   UNK     0      15.496  -5.390   0.000  0.00  0.00          Cl+0
HETATM   34  N   UNK     0      10.876  -5.390   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0      11.646  -4.056   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   27                                                  
CONECT    8    7    9   26                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   18                                                            
CONECT   24   17                                                            
CONECT   25   16                                                            
CONECT   26    8                                                            
CONECT   27    7                                                            
CONECT   28    5   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   30   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

COMPND    HMDB0258667
HETATM    1  C1  UNL     1      -3.849  -2.316   2.298  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.610  -1.180   1.707  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.904  -0.894   2.462  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.853   0.083   1.420  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.799   0.013   0.476  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.915   0.226  -0.893  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.831  -0.040  -1.613  1.00  0.00           O  
HETATM    8  N2  UNL     1      -3.959   0.676  -1.673  1.00  0.00           N  
HETATM    9  C6  UNL     1      -5.256   1.167  -1.395  1.00  0.00           C  
HETATM   10  C7  UNL     1      -6.394   0.219  -1.339  1.00  0.00           C  
HETATM   11 CL1  UNL     1      -7.874   1.195  -0.985  1.00  0.00          CL  
HETATM   12  N3  UNL     1      -3.664   0.611  -3.115  1.00  0.00           N  
HETATM   13  O2  UNL     1      -2.807   1.389  -3.570  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.402  -0.215   1.036  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.768   0.977   1.002  1.00  0.00           O  
HETATM   16  C9  UNL     1       0.374   1.239   0.374  1.00  0.00           C  
HETATM   17  C10 UNL     1       0.299   2.483  -0.526  1.00  0.00           C  
HETATM   18  O4  UNL     1      -0.021   3.625   0.203  1.00  0.00           O  
HETATM   19  C11 UNL     1       1.096   0.128  -0.326  1.00  0.00           C  
HETATM   20  O5  UNL     1       2.457   0.229  -0.019  1.00  0.00           O  
HETATM   21  C12 UNL     1       3.282   0.332  -1.132  1.00  0.00           C  
HETATM   22  O6  UNL     1       4.109  -0.776  -1.250  1.00  0.00           O  
HETATM   23  C13 UNL     1       5.236  -0.645  -0.430  1.00  0.00           C  
HETATM   24  C14 UNL     1       5.937  -1.970  -0.327  1.00  0.00           C  
HETATM   25  O7  UNL     1       7.044  -1.806   0.505  1.00  0.00           O  
HETATM   26  C15 UNL     1       6.200   0.351  -1.058  1.00  0.00           C  
HETATM   27  O8  UNL     1       6.783   1.082  -0.040  1.00  0.00           O  
HETATM   28  C16 UNL     1       5.382   1.340  -1.900  1.00  0.00           C  
HETATM   29  O9  UNL     1       5.164   0.709  -3.124  1.00  0.00           O  
HETATM   30  C17 UNL     1       4.062   1.587  -1.191  1.00  0.00           C  
HETATM   31  O10 UNL     1       4.430   2.037   0.103  1.00  0.00           O  
HETATM   32  C18 UNL     1       0.681  -1.233   0.173  1.00  0.00           C  
HETATM   33  O11 UNL     1       1.417  -1.582   1.329  1.00  0.00           O  
HETATM   34  C19 UNL     1      -0.764  -1.407   0.468  1.00  0.00           C  
HETATM   35  O12 UNL     1      -0.801  -2.448   1.454  1.00  0.00           O  
HETATM   36  H1  UNL     1      -3.031  -2.051   2.968  1.00  0.00           H  
HETATM   37  H2  UNL     1      -4.566  -2.930   2.925  1.00  0.00           H  
HETATM   38  H3  UNL     1      -3.439  -3.008   1.512  1.00  0.00           H  
HETATM   39  H4  UNL     1      -4.961  -1.572   0.696  1.00  0.00           H  
HETATM   40  H5  UNL     1      -6.454  -0.125   1.859  1.00  0.00           H  
HETATM   41  H6  UNL     1      -6.491  -1.840   2.377  1.00  0.00           H  
HETATM   42  H7  UNL     1      -5.727  -0.596   3.501  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.381   0.339   2.446  1.00  0.00           H  
HETATM   44  H9  UNL     1      -4.588   0.904   1.271  1.00  0.00           H  
HETATM   45  H10 UNL     1      -5.474   1.918  -2.268  1.00  0.00           H  
HETATM   46  H11 UNL     1      -5.228   1.893  -0.547  1.00  0.00           H  
HETATM   47  H12 UNL     1      -6.393  -0.570  -0.622  1.00  0.00           H  
HETATM   48  H13 UNL     1      -6.513  -0.261  -2.350  1.00  0.00           H  
HETATM   49  H14 UNL     1      -1.611  -0.399   2.136  1.00  0.00           H  
HETATM   50  H15 UNL     1       1.101   1.597   1.193  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.523   2.332  -1.251  1.00  0.00           H  
HETATM   52  H17 UNL     1       1.272   2.675  -1.011  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.057   3.365   1.164  1.00  0.00           H  
HETATM   54  H19 UNL     1       0.929   0.201  -1.429  1.00  0.00           H  
HETATM   55  H20 UNL     1       2.597   0.301  -2.028  1.00  0.00           H  
HETATM   56  H21 UNL     1       5.001  -0.289   0.588  1.00  0.00           H  
HETATM   57  H22 UNL     1       6.299  -2.345  -1.312  1.00  0.00           H  
HETATM   58  H23 UNL     1       5.269  -2.718   0.178  1.00  0.00           H  
HETATM   59  H24 UNL     1       6.722  -1.220   1.259  1.00  0.00           H  
HETATM   60  H25 UNL     1       6.999  -0.132  -1.642  1.00  0.00           H  
HETATM   61  H26 UNL     1       7.605   1.521  -0.421  1.00  0.00           H  
HETATM   62  H27 UNL     1       5.956   2.272  -2.072  1.00  0.00           H  
HETATM   63  H28 UNL     1       5.466  -0.225  -3.142  1.00  0.00           H  
HETATM   64  H29 UNL     1       3.556   2.442  -1.686  1.00  0.00           H  
HETATM   65  H30 UNL     1       4.455   3.025   0.122  1.00  0.00           H  
HETATM   66  H31 UNL     1       0.971  -1.986  -0.611  1.00  0.00           H  
HETATM   67  H32 UNL     1       1.441  -2.544   1.470  1.00  0.00           H  
HETATM   68  H33 UNL     1      -1.320  -1.885  -0.383  1.00  0.00           H  
HETATM   69  H34 UNL     1      -0.479  -3.279   0.997  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   39
CONECT    3   40   41   42
CONECT    4    5   43   44
CONECT    5    6   14
CONECT    6    7    7    8
CONECT    8    9   12
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   12   13   13
CONECT   14   15   34   49
CONECT   15   16
CONECT   16   17   19   50
CONECT   17   18   51   52
CONECT   18   53
CONECT   19   20   32   54
CONECT   20   21
CONECT   21   22   30   55
CONECT   22   23
CONECT   23   24   26   56
CONECT   24   25   57   58
CONECT   25   59
CONECT   26   27   28   60
CONECT   27   61
CONECT   28   29   30   62
CONECT   29   63
CONECT   30   31   64
CONECT   31   65
CONECT   32   33   34   66
CONECT   33   67
CONECT   34   35   68
CONECT   35   69
END

HMDB0258667
     RDKit          3D
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)...
 69 70  0  0  0  0  0  0  0  0999 V2000
   -3.8488   -2.3157    2.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096   -1.1797    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035   -0.8939    2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8535    0.0828    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    0.0129    0.4758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148    0.2258   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307   -0.0396   -1.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588    0.6763   -1.6727 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561    1.1672   -1.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3941    0.2187   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8740    1.1952   -0.9850 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6644    0.6114   -3.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    1.3893   -3.5702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -0.2150    1.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684    0.9768    1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    1.2393    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991    2.4826   -0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209    3.6251    0.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    0.1282   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.2292   -0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821    0.3324   -1.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090   -0.7757   -1.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -0.6451   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371   -1.9699   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0439   -1.8062    0.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    0.3511   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7832    1.0822   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818    1.3398   -1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639    0.7093   -3.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624    1.5870   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4299    2.0375    0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -1.2335    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -1.5818    1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -1.4067    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005   -2.4475    1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309   -2.0511    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665   -2.9301    2.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -3.0084    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606   -1.5716    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4539   -0.1253    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909   -1.8396    2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7268   -0.5956    3.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812    0.3395    2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880    0.9038    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745    1.9182   -2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283    1.8934   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3933   -0.5702   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5131   -0.2612   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105   -0.3988    2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    1.5968    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.3317   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    2.6748   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575    3.3648    1.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9293    0.2006   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    0.3006   -2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -0.2890    0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2989   -2.3446   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686   -2.7180    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222   -1.2203    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9988   -0.1320   -1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051    1.5214   -0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9559    2.2723   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657   -0.2251   -3.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556    2.4425   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550    3.0246    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712   -1.9863   -0.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -2.5436    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -1.8850   -0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -3.2790    0.9969 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  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 14  1  0
 30 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 14 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 21 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2-Chloroethyl)-3-isobutyl-3-(beta-maltosyl)-1-nitrosourea	MeSH

Chemical Formula

C₁₉H₃₄ClN₃O₁₂

Average Molecular Weight

531.94

Monoisotopic Molecular Weight

531.1831012

IUPAC Name

3-(2-chloroethyl)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-1-(2-methylpropyl)-3-nitrosourea

Traditional Name

3-(2-chloroethyl)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-1-(2-methylpropyl)-3-nitrosourea

CAS Registry Number

Not Available

SMILES

CC(C)CN(C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(=O)N(CCCl)N=O

InChI Identifier

InChI=1S/C19H34ClN3O12/c1-8(2)5-22(19(31)23(21-32)4-3-20)17-14(29)13(28)16(10(7-25)33-17)35-18-15(30)12(27)11(26)9(6-24)34-18/h8-18,24-30H,3-7H2,1-2H3

InChI Key

FTBIJUNCCGTXHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
N-glycosyl compound
Disaccharide
Oxane
Nitrosourea
Nitrosamide
Semicarbazide
Organic n-nitroso compound
Secondary alcohol
Carbonic acid derivative
Organic nitroso compound
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1	ALOGPS
logP	-2.4	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	12.05	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	222.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	116.35 m³·mol⁻¹	ChemAxon
Polarizability	50.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	216.702	30932474
DeepCCS	[M-H]-	214.344	30932474
DeepCCS	[M-2H]-	247.918	30932474
DeepCCS	[M+Na]+	223.797	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-	CC(C)CN(C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(=O)N(CCCl)N=O	3591.0	Standard polar	33892256
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-	CC(C)CN(C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(=O)N(CCCl)N=O	2862.2	Standard non polar	33892256
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-	CC(C)CN(C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(=O)N(CCCl)N=O	4041.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-,2TBDMS,isomer #21	CC(C)CN(C(=O)N(CCCl)N=O)C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4295.9	Semi standard non polar	33892256
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-,2TBDMS,isomer #21	CC(C)CN(C(=O)N(CCCl)N=O)C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3907.0	Standard non polar	33892256
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-,2TBDMS,isomer #21	CC(C)CN(C(=O)N(CCCl)N=O)C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	6002.0	Standard polar	33892256
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-,3TBDMS,isomer #15	CC(C)CN(C(=O)N(CCCl)N=O)C1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4379.9	Semi standard non polar	33892256
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-,3TBDMS,isomer #15	CC(C)CN(C(=O)N(CCCl)N=O)C1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4153.0	Standard non polar	33892256
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-,3TBDMS,isomer #15	CC(C)CN(C(=O)N(CCCl)N=O)C1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5565.7	Standard polar	33892256
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-,3TBDMS,isomer #25	CC(C)CN(C(=O)N(CCCl)N=O)C1OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4381.2	Semi standard non polar	33892256
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-,3TBDMS,isomer #25	CC(C)CN(C(=O)N(CCCl)N=O)C1OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4135.9	Standard non polar	33892256
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-,3TBDMS,isomer #25	CC(C)CN(C(=O)N(CCCl)N=O)C1OC(CO)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5585.4	Standard polar	33892256
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-,3TBDMS,isomer #31	CC(C)CN(C(=O)N(CCCl)N=O)C1OC(CO)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4398.7	Semi standard non polar	33892256
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-,3TBDMS,isomer #31	CC(C)CN(C(=O)N(CCCl)N=O)C1OC(CO)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4090.0	Standard non polar	33892256
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-,3TBDMS,isomer #31	CC(C)CN(C(=O)N(CCCl)N=O)C1OC(CO)C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5518.3	Standard polar	33892256
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-,3TBDMS,isomer #34	CC(C)CN(C(=O)N(CCCl)N=O)C1OC(CO)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4362.7	Semi standard non polar	33892256
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-,3TBDMS,isomer #34	CC(C)CN(C(=O)N(CCCl)N=O)C1OC(CO)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4083.8	Standard non polar	33892256
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-,3TBDMS,isomer #34	CC(C)CN(C(=O)N(CCCl)N=O)C1OC(CO)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5512.7	Standard polar	33892256
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-,3TBDMS,isomer #35	CC(C)CN(C(=O)N(CCCl)N=O)C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4375.2	Semi standard non polar	33892256
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-,3TBDMS,isomer #35	CC(C)CN(C(=O)N(CCCl)N=O)C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4103.6	Standard non polar	33892256
Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-,3TBDMS,isomer #35	CC(C)CN(C(=O)N(CCCl)N=O)C1OC(CO)C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5536.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-05	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76074794

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 Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso- (HMDB0258667)

MOL for HMDB0258667 (Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-)

3D MOL for HMDB0258667 (Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-)

3D SDF for HMDB0258667 (Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-)

3D-SDF for HMDB0258667 (Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-)

PDB for HMDB0258667 (Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-)

3D PDB for HMDB0258667 (Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-)

SMILES for HMDB0258667 (Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-)

INCHI for HMDB0258667 (Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-)

Structure for HMDB0258667 (Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-)

3D Structure for HMDB0258667 (Urea, N-(2-chloroethyl)-N'-(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)-N'-(2-methylpropyl)-N-nitroso-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra