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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:31:49 UTC

Update Date

2022-03-07 02:54:54 UTC

HMDB ID

HMDB0036394

Secondary Accession Numbers

HMDB36394

Metabolite Identification

Common Name

N-Methylcalystegine C1

Description

N-Methylcalystegine C1 belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane. Based on a literature review very few articles have been published on N-Methylcalystegine C1.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0036394
     RDKit          3D
N-Methylcalystegine C1
 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.7574   -0.5108    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -0.3539    1.1909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -1.1816   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -0.5170   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136   -0.7253   -2.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    0.9511   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.9806    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    1.9167    1.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    1.2602    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024    1.8240   -1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    0.0259   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -0.1617    1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052   -1.2026   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -1.4875   -1.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    0.0134    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -1.5968    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -0.1421    2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -2.2063    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955   -0.8953   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -1.6877   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    1.3386   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795    1.5009   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    1.7505    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    2.0101    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    2.7576   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.1904   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -0.9631    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923   -2.0639    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -0.8246   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  7  2  1  0
 13  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END


  Mrv0541 05061309072D          

 14 15  0  0  0  0            999 V2000
    0.2882    0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -1.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -1.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9320   -0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -0.0338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9581   -2.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -0.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -1.8278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    0.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036394

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2C(O)CC1(O)C(O)C(O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO5/c1-9-4-3(10)2-8(9,14)7(13)6(12)5(4)11/h3-7,10-14H,2H2,1H3

> <INCHI_KEY>
XTMAEPUCHRMBTC-UHFFFAOYSA-N

> <FORMULA>
C8H15NO5

> <MOLECULAR_WEIGHT>
205.2084

> <EXACT_MASS>
205.095022595

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.054619695136882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-2.4740669696666666

> <ALOGPS_LOGS>
0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.960088241482733

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.951991638312514

> <JCHEM_PKA_STRONGEST_BASIC>
6.747047039245106

> <JCHEM_POLAR_SURFACE_AREA>
104.39000000000001

> <JCHEM_REFRACTIVITY>
45.15959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036394
     RDKit          3D
N-Methylcalystegine C1
 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.7574   -0.5108    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -0.3539    1.1909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -1.1816   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -0.5170   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136   -0.7253   -2.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    0.9511   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.9806    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    1.9167    1.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    1.2602    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024    1.8240   -1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    0.0259   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -0.1617    1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052   -1.2026   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -1.4875   -1.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    0.0134    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -1.5968    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -0.1421    2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -2.2063    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955   -0.8953   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -1.6877   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    1.3386   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795    1.5009   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    1.7505    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    2.0101    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    2.7576   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.1904   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -0.9631    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923   -2.0639    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -0.8246   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  7  2  1  0
 13  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.538   1.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.217  -2.978   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.342  -2.295   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.923  -1.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.606  -0.982   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.857  -2.464   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.921  -1.687   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.160  -1.687   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.056  -0.063   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       1.788  -3.847   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       5.046  -0.323   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.074  -3.412   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.009   0.102   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.421  -1.304   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    8                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   13                                                  
CONECT    8    2    7    9   14                                             
CONECT    9    1    4    8                                                  
CONECT   10    3                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0036394
HETATM    1  C1  UNL     1      -1.757  -0.511   1.731  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.434  -0.354   1.191  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.323  -1.182  -0.014  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.257  -0.517  -0.947  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.014  -0.725  -2.284  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.275   0.951  -0.570  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.332   0.981   0.601  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.654   1.917   1.555  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.048   1.260   0.069  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.002   1.824  -1.214  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.881   0.026  -0.008  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.550  -0.162   1.203  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.105  -1.203  -0.427  1.00  0.00           C  
HETATM   14  O5  UNL     1       1.296  -1.487  -1.781  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.542   0.013   1.168  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.033  -1.597   1.726  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.728  -0.142   2.780  1.00  0.00           H  
HETATM   18  H4  UNL     1      -0.670  -2.206   0.182  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.296  -0.895  -0.724  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.940  -1.688  -2.435  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.271   1.339  -0.359  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.880   1.501  -1.459  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.075   1.750   2.341  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.570   2.010   0.707  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.740   2.758  -1.221  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.660   0.190  -0.790  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.134  -0.963   1.061  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.592  -2.064   0.122  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.903  -0.825  -2.204  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    7
CONECT    3    4   13   18
CONECT    4    5    6   19
CONECT    5   20
CONECT    6    7   21   22
CONECT    7    8    9
CONECT    8   23
CONECT    9   10   11   24
CONECT   10   25
CONECT   11   12   13   26
CONECT   12   27
CONECT   13   14   28
CONECT   14   29
END

HMDB0036394
     RDKit          3D
N-Methylcalystegine C1
 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.7574   -0.5108    1.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -0.3539    1.1909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233   -1.1816   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -0.5170   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136   -0.7253   -2.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    0.9511   -0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    0.9806    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    1.9167    1.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    1.2602    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024    1.8240   -1.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    0.0259   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500   -0.1617    1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052   -1.2026   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -1.4875   -1.7811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420    0.0134    1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0327   -1.5968    1.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -0.1421    2.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6703   -2.2063    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955   -0.8953   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -1.6877   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2712    1.3386   -0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795    1.5009   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    1.7505    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    2.0101    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    2.7576   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.1904   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -0.9631    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923   -2.0639    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -0.8246   -2.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  7  2  1  0
 13  3  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 14 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₅NO₅

Average Molecular Weight

205.2084

Monoisotopic Molecular Weight

205.095022595

IUPAC Name

8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol

Traditional Name

8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol

CAS Registry Number

197449-07-3

SMILES

CN1C2C(O)CC1(O)C(O)C(O)C2O

InChI Identifier

InChI=1S/C8H15NO5/c1-9-4-3(10)2-8(9,14)7(13)6(12)5(4)11/h3-7,10-14H,2H2,1H3

InChI Key

XTMAEPUCHRMBTC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Tropane alkaloids

Sub Class

Not Available

Direct Parent

Tropane alkaloids

Alternative Parents

Substituents

Tropane alkaloid
Piperidine
N-alkylpyrrolidine
Cyclic alcohol
Pyrrolidine
Hemiaminal
Secondary alcohol
Polyol
Alkanolamine
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Alcohol
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036394)
Cytoplasm (HMDB: HMDB0036394)

Source

Exogenous

Food

Food (HMDB: HMDB0036394)

Not Available

Nutrient (HMDB: HMDB0036394)

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
Water Solubility	1350 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-2.5	ChemAxon
logS	0.82	ALOGPS
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	6.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	104.39 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	45.16 m³·mol⁻¹	ChemAxon
Polarizability	19.05 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	143.131	31661259
DarkChem	[M-H]-	139.824	31661259
DeepCCS	[M+H]+	139.279	30932474
DeepCCS	[M-H]-	136.884	30932474
DeepCCS	[M-2H]-	172.206	30932474
DeepCCS	[M+Na]+	146.981	30932474
AllCCS	[M+H]+	147.9	32859911
AllCCS	[M+H-H2O]+	144.0	32859911
AllCCS	[M+NH4]+	151.5	32859911
AllCCS	[M+Na]+	152.6	32859911
AllCCS	[M-H]-	141.0	32859911
AllCCS	[M+Na-2H]-	141.4	32859911
AllCCS	[M+HCOO]-	141.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Methylcalystegine C1	CN1C2C(O)CC1(O)C(O)C(O)C2O	3777.2	Standard polar	33892256
N-Methylcalystegine C1	CN1C2C(O)CC1(O)C(O)C(O)C2O	1903.6	Standard non polar	33892256
N-Methylcalystegine C1	CN1C2C(O)CC1(O)C(O)C(O)C2O	1922.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Methylcalystegine C1,1TMS,isomer #1	CN1C2C(O[Si](C)(C)C)CC1(O)C(O)C(O)C2O	2017.5	Semi standard non polar	33892256
N-Methylcalystegine C1,1TMS,isomer #2	CN1C2C(O)CC1(O[Si](C)(C)C)C(O)C(O)C2O	2025.4	Semi standard non polar	33892256
N-Methylcalystegine C1,1TMS,isomer #3	CN1C2C(O)CC1(O)C(O[Si](C)(C)C)C(O)C2O	1965.7	Semi standard non polar	33892256
N-Methylcalystegine C1,1TMS,isomer #4	CN1C2C(O)CC1(O)C(O)C(O[Si](C)(C)C)C2O	1948.4	Semi standard non polar	33892256
N-Methylcalystegine C1,1TMS,isomer #5	CN1C2C(O)CC1(O)C(O)C(O)C2O[Si](C)(C)C	1991.2	Semi standard non polar	33892256
N-Methylcalystegine C1,2TMS,isomer #1	CN1C2C(O[Si](C)(C)C)CC1(O[Si](C)(C)C)C(O)C(O)C2O	2019.1	Semi standard non polar	33892256
N-Methylcalystegine C1,2TMS,isomer #10	CN1C2C(O)CC1(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C	1917.7	Semi standard non polar	33892256
N-Methylcalystegine C1,2TMS,isomer #2	CN1C2C(O[Si](C)(C)C)CC1(O)C(O[Si](C)(C)C)C(O)C2O	1963.7	Semi standard non polar	33892256
N-Methylcalystegine C1,2TMS,isomer #3	CN1C2C(O[Si](C)(C)C)CC1(O)C(O)C(O[Si](C)(C)C)C2O	1930.7	Semi standard non polar	33892256
N-Methylcalystegine C1,2TMS,isomer #4	CN1C2C(O[Si](C)(C)C)CC1(O)C(O)C(O)C2O[Si](C)(C)C	1967.9	Semi standard non polar	33892256
N-Methylcalystegine C1,2TMS,isomer #5	CN1C2C(O)CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O	1981.8	Semi standard non polar	33892256
N-Methylcalystegine C1,2TMS,isomer #6	CN1C2C(O)CC1(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O	1949.0	Semi standard non polar	33892256
N-Methylcalystegine C1,2TMS,isomer #7	CN1C2C(O)CC1(O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C	1988.7	Semi standard non polar	33892256
N-Methylcalystegine C1,2TMS,isomer #8	CN1C2C(O)CC1(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O	1913.5	Semi standard non polar	33892256
N-Methylcalystegine C1,2TMS,isomer #9	CN1C2C(O)CC1(O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C	1938.6	Semi standard non polar	33892256
N-Methylcalystegine C1,3TMS,isomer #1	CN1C2C(O[Si](C)(C)C)CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O	1962.5	Semi standard non polar	33892256
N-Methylcalystegine C1,3TMS,isomer #10	CN1C2C(O)CC1(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C	1925.8	Semi standard non polar	33892256
N-Methylcalystegine C1,3TMS,isomer #2	CN1C2C(O[Si](C)(C)C)CC1(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O	1968.9	Semi standard non polar	33892256
N-Methylcalystegine C1,3TMS,isomer #3	CN1C2C(O[Si](C)(C)C)CC1(O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C	1970.8	Semi standard non polar	33892256
N-Methylcalystegine C1,3TMS,isomer #4	CN1C2C(O[Si](C)(C)C)CC1(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O	1941.6	Semi standard non polar	33892256
N-Methylcalystegine C1,3TMS,isomer #5	CN1C2C(O[Si](C)(C)C)CC1(O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C	1946.9	Semi standard non polar	33892256
N-Methylcalystegine C1,3TMS,isomer #6	CN1C2C(O[Si](C)(C)C)CC1(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C	1930.2	Semi standard non polar	33892256
N-Methylcalystegine C1,3TMS,isomer #7	CN1C2C(O)CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O	1946.2	Semi standard non polar	33892256
N-Methylcalystegine C1,3TMS,isomer #8	CN1C2C(O)CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C	1945.7	Semi standard non polar	33892256
N-Methylcalystegine C1,3TMS,isomer #9	CN1C2C(O)CC1(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C	1946.3	Semi standard non polar	33892256
N-Methylcalystegine C1,4TMS,isomer #1	CN1C2C(O[Si](C)(C)C)CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O	1985.6	Semi standard non polar	33892256
N-Methylcalystegine C1,4TMS,isomer #2	CN1C2C(O[Si](C)(C)C)CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C	1991.7	Semi standard non polar	33892256
N-Methylcalystegine C1,4TMS,isomer #3	CN1C2C(O[Si](C)(C)C)CC1(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C	1997.0	Semi standard non polar	33892256
N-Methylcalystegine C1,4TMS,isomer #4	CN1C2C(O[Si](C)(C)C)CC1(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C	1947.3	Semi standard non polar	33892256
N-Methylcalystegine C1,4TMS,isomer #5	CN1C2C(O)CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C	1982.1	Semi standard non polar	33892256
N-Methylcalystegine C1,5TMS,isomer #1	CN1C2C(O[Si](C)(C)C)CC1(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C	2048.2	Semi standard non polar	33892256
N-Methylcalystegine C1,1TBDMS,isomer #1	CN1C2C(O[Si](C)(C)C(C)(C)C)CC1(O)C(O)C(O)C2O	2238.1	Semi standard non polar	33892256
N-Methylcalystegine C1,1TBDMS,isomer #2	CN1C2C(O)CC1(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O	2256.7	Semi standard non polar	33892256
N-Methylcalystegine C1,1TBDMS,isomer #3	CN1C2C(O)CC1(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O	2172.8	Semi standard non polar	33892256
N-Methylcalystegine C1,1TBDMS,isomer #4	CN1C2C(O)CC1(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O	2162.1	Semi standard non polar	33892256
N-Methylcalystegine C1,1TBDMS,isomer #5	CN1C2C(O)CC1(O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C	2209.7	Semi standard non polar	33892256
N-Methylcalystegine C1,2TBDMS,isomer #1	CN1C2C(O[Si](C)(C)C(C)(C)C)CC1(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O	2502.5	Semi standard non polar	33892256
N-Methylcalystegine C1,2TBDMS,isomer #10	CN1C2C(O)CC1(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	2415.1	Semi standard non polar	33892256
N-Methylcalystegine C1,2TBDMS,isomer #2	CN1C2C(O[Si](C)(C)C(C)(C)C)CC1(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O	2416.9	Semi standard non polar	33892256
N-Methylcalystegine C1,2TBDMS,isomer #3	CN1C2C(O[Si](C)(C)C(C)(C)C)CC1(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O	2401.2	Semi standard non polar	33892256
N-Methylcalystegine C1,2TBDMS,isomer #4	CN1C2C(O[Si](C)(C)C(C)(C)C)CC1(O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C	2443.1	Semi standard non polar	33892256
N-Methylcalystegine C1,2TBDMS,isomer #5	CN1C2C(O)CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O	2457.3	Semi standard non polar	33892256
N-Methylcalystegine C1,2TBDMS,isomer #6	CN1C2C(O)CC1(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O	2446.4	Semi standard non polar	33892256
N-Methylcalystegine C1,2TBDMS,isomer #7	CN1C2C(O)CC1(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C	2470.0	Semi standard non polar	33892256
N-Methylcalystegine C1,2TBDMS,isomer #8	CN1C2C(O)CC1(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O	2388.6	Semi standard non polar	33892256
N-Methylcalystegine C1,2TBDMS,isomer #9	CN1C2C(O)CC1(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C	2410.8	Semi standard non polar	33892256
N-Methylcalystegine C1,3TBDMS,isomer #1	CN1C2C(O[Si](C)(C)C(C)(C)C)CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O	2665.2	Semi standard non polar	33892256
N-Methylcalystegine C1,3TBDMS,isomer #10	CN1C2C(O)CC1(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	2638.2	Semi standard non polar	33892256
N-Methylcalystegine C1,3TBDMS,isomer #2	CN1C2C(O[Si](C)(C)C(C)(C)C)CC1(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O	2663.8	Semi standard non polar	33892256
N-Methylcalystegine C1,3TBDMS,isomer #3	CN1C2C(O[Si](C)(C)C(C)(C)C)CC1(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C	2659.2	Semi standard non polar	33892256
N-Methylcalystegine C1,3TBDMS,isomer #4	CN1C2C(O[Si](C)(C)C(C)(C)C)CC1(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O	2629.4	Semi standard non polar	33892256
N-Methylcalystegine C1,3TBDMS,isomer #5	CN1C2C(O[Si](C)(C)C(C)(C)C)CC1(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C	2632.0	Semi standard non polar	33892256
N-Methylcalystegine C1,3TBDMS,isomer #6	CN1C2C(O[Si](C)(C)C(C)(C)C)CC1(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	2624.9	Semi standard non polar	33892256
N-Methylcalystegine C1,3TBDMS,isomer #7	CN1C2C(O)CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O	2670.7	Semi standard non polar	33892256
N-Methylcalystegine C1,3TBDMS,isomer #8	CN1C2C(O)CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C	2664.7	Semi standard non polar	33892256
N-Methylcalystegine C1,3TBDMS,isomer #9	CN1C2C(O)CC1(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	2671.3	Semi standard non polar	33892256
N-Methylcalystegine C1,4TBDMS,isomer #1	CN1C2C(O[Si](C)(C)C(C)(C)C)CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O	2896.0	Semi standard non polar	33892256
N-Methylcalystegine C1,4TBDMS,isomer #2	CN1C2C(O[Si](C)(C)C(C)(C)C)CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C	2883.3	Semi standard non polar	33892256
N-Methylcalystegine C1,4TBDMS,isomer #3	CN1C2C(O[Si](C)(C)C(C)(C)C)CC1(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	2894.7	Semi standard non polar	33892256
N-Methylcalystegine C1,4TBDMS,isomer #4	CN1C2C(O[Si](C)(C)C(C)(C)C)CC1(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	2841.1	Semi standard non polar	33892256
N-Methylcalystegine C1,4TBDMS,isomer #5	CN1C2C(O)CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	2900.9	Semi standard non polar	33892256
N-Methylcalystegine C1,5TBDMS,isomer #1	CN1C2C(O[Si](C)(C)C(C)(C)C)CC1(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C	3052.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methylcalystegine C1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0400-0900000000-f5f77e31987e85c0337e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methylcalystegine C1 GC-MS (5 TMS) - 70eV, Positive	splash10-0w91-2159740000-da26b20bc3d78665842a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methylcalystegine C1 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 - N-Methylcalystegine C1 10V, Positive-QTOF	splash10-052r-0950000000-9caa9bc3f832a6be9167	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylcalystegine C1 20V, Positive-QTOF	splash10-000i-0910000000-b07660b1c3e225f742f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylcalystegine C1 40V, Positive-QTOF	splash10-00fs-3900000000-05746601e56e1557ab94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylcalystegine C1 10V, Negative-QTOF	splash10-0udi-0490000000-4c9ef9929b8d9f574326	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylcalystegine C1 20V, Negative-QTOF	splash10-0udr-1940000000-e03b99b0ff3897896605	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylcalystegine C1 40V, Negative-QTOF	splash10-052f-9200000000-341d5bffe2012e2450c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylcalystegine C1 10V, Negative-QTOF	splash10-0udi-0190000000-aaf61f3643654d77d136	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylcalystegine C1 20V, Negative-QTOF	splash10-0uml-2920000000-a4187b5b7443779b57b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylcalystegine C1 40V, Negative-QTOF	splash10-0006-9310000000-84a01e20ea294957745a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylcalystegine C1 10V, Positive-QTOF	splash10-0a4i-0090000000-d9514afb3769e8dd23ff	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylcalystegine C1 20V, Positive-QTOF	splash10-0a4i-0590000000-b14acb05cfda8bf0cc8f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylcalystegine C1 40V, Positive-QTOF	splash10-0gvk-9700000000-b8c31df429f8aa68029f	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB015273

KNApSAcK ID

Not Available

Chemspider ID

35014138

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101415075

PDB ID

Not Available

ChEBI ID

169415

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N-Methylcalystegine C1 (HMDB0036394)

MOL for HMDB0036394 (N-Methylcalystegine C1)

3D MOL for HMDB0036394 (N-Methylcalystegine C1)

3D SDF for HMDB0036394 (N-Methylcalystegine C1)

3D-SDF for HMDB0036394 (N-Methylcalystegine C1)

PDB for HMDB0036394 (N-Methylcalystegine C1)

3D PDB for HMDB0036394 (N-Methylcalystegine C1)

SMILES for HMDB0036394 (N-Methylcalystegine C1)

INCHI for HMDB0036394 (N-Methylcalystegine C1)

Structure for HMDB0036394 (N-Methylcalystegine C1)

3D Structure for HMDB0036394 (N-Methylcalystegine C1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra