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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:04:59 UTC

Update Date

2021-09-24 12:04:59 UTC

HMDB ID

HMDB0304742

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Thujan-3-ol

Description

(2S)-2-[(1-hydroxyethylidene)amino]-3-[({4-[(S)-methanesulfinyl]butyl}thio(carbonoimidyl))sulfanyl]propanoic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on (2S)-2-[(1-hydroxyethylidene)amino]-3-[({4-[(S)-methanesulfinyl]butyl}thio(carbonoimidyl))sulfanyl]propanoic acid.

Structure

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

HMDB0304742
     RDKit          3D
Thujan-3-ol
 40 39  0  0  0  0  0  0  0  0999 V2000
   -5.2222    1.6192   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377    0.2761   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9582   -0.0457   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625   -0.6415   -0.8084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619   -0.3345   -0.5152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4866   -1.1187   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -0.8807   -1.1531 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -1.7210    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369   -2.9503    1.1680 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -1.4605    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316   -0.4584   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    0.3104    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    1.3502    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    0.7316   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4899   -0.4120   -0.1040 S   0  0  0  0  0  4  0  0  0  0  0  0
    6.3754    0.7357    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5162   -0.7011   -1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -0.4495    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    0.0840    1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -1.1120    1.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5061    1.5491    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1071    2.1983    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253    2.1407   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7488    0.4029   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    0.7725   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -2.1984   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991   -0.7870   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -3.7476    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666   -1.0315   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    0.2270   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.7568    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -0.4342    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    1.9587    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867    2.0672   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    0.1367   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702    1.5020   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    0.9312    1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624    1.6975    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    0.3164    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984   -1.2797    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 15 17  2  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  6
  6 26  1  0
  6 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 20 40  1  0
M  END


  Mrv1652301212022293D          

 20 19  0  0  0  0            999 V2000
    4.5202    1.1397    2.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6137    1.9332    2.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334   -0.9625   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715   -0.3886   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8096   -0.0801    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8676    0.0840   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953   -1.8301   -0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    0.8571    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229   -0.4530   -0.9900 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7880   -0.4656   -2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -0.9510   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138   -0.8321    0.6249 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336   -0.1677    0.3135 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776    1.6719    0.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5463   -0.6825   -3.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0974   -0.2288   -1.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422    2.6487   -0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805   -0.1785   -1.7286 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927   -1.8839    0.4030 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429    1.4431    0.8582 S   0  0  1  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  2  3  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  3  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304742

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)=N[C@H](CSC(S)=NCCCC[S@](C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O4S3/c1-8(14)13-9(10(15)16)7-19-11(18)12-5-3-4-6-20(2)17/h9H,3-7H2,1-2H3,(H,12,18)(H,13,14)(H,15,16)/t9-,20+/m1/s1

> <INCHI_KEY>
IIHBKTCHILXGOT-YBYGRFCBSA-N

> <FORMULA>
C11H20N2O4S3

> <MOLECULAR_WEIGHT>
340.47

> <EXACT_MASS>
340.058520654

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.470870543299846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(1-hydroxyethylidene)amino]-3-[({4-[(S)-methanesulfinyl]butyl}thio(carbonoimidyl))sulfanyl]propanoic acid

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
-0.7241940453507215

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.720968835810532

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.571027575839541

> <JCHEM_PKA_STRONGEST_BASIC>
4.520823636973895

> <JCHEM_POLAR_SURFACE_AREA>
99.32

> <JCHEM_REFRACTIVITY>
86.11760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1-hydroxyethylidene)amino]-3-[({4-[(S)-methanesulfinyl]butyl}thio(carbonoimidyl))sulfanyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304742
     RDKit          3D
Thujan-3-ol
 40 39  0  0  0  0  0  0  0  0999 V2000
   -5.2222    1.6192   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377    0.2761   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9582   -0.0457   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625   -0.6415   -0.8084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619   -0.3345   -0.5152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4866   -1.1187   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -0.8807   -1.1531 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -1.7210    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369   -2.9503    1.1680 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -1.4605    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316   -0.4584   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    0.3104    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    1.3502    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    0.7316   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4899   -0.4120   -0.1040 S   0  0  0  0  0  4  0  0  0  0  0  0
    6.3754    0.7357    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5162   -0.7011   -1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -0.4495    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    0.0840    1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -1.1120    1.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5061    1.5491    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1071    2.1983    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253    2.1407   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7488    0.4029   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    0.7725   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -2.1984   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991   -0.7870   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -3.7476    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666   -1.0315   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    0.2270   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.7568    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -0.4342    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    1.9587    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867    2.0672   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    0.1367   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702    1.5020   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    0.9312    1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624    1.6975    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    0.3164    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984   -1.2797    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 15 17  2  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  6
  6 26  1  0
  6 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 20 40  1  0
M  END

HEADER    PROTEIN                                 21-JAN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-20         0                                  
HETATM    1  C   UNK     0       4.520   1.140   2.288  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.614   1.933   2.024  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.633  -0.963  -0.610  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.872  -0.389  -1.170  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.810  -0.080   0.257  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.868   0.084  -0.171  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.095  -1.830  -0.837  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.890   0.857   0.958  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.723  -0.453  -0.990  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.788  -0.466  -2.022  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.393  -0.951  -0.135  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.614  -0.832   0.625  0.00  0.00           N+0
HETATM   13  N   UNK     0       4.334  -0.168   0.314  0.00  0.00           N+0
HETATM   14  O   UNK     0       2.878   1.672   0.461  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.546  -0.683  -3.223  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.097  -0.229  -1.644  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.042   2.649  -0.020  0.00  0.00           O+0
HETATM   18  S   UNK     0       0.381  -0.179  -1.729  0.00  0.00           S+0
HETATM   19  S   UNK     0       1.793  -1.884   0.403  0.00  0.00           S+0
HETATM   20  S   UNK     0      -4.343   1.443   0.858  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2   20                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3   12                                                       
CONECT    6    4   20                                                       
CONECT    7    9   19                                                       
CONECT    8    1   13   14                                                  
CONECT    9    7   10   13                                                  
CONECT   10    9   15   16                                                  
CONECT   11   12   18   19                                                  
CONECT   12    5   11                                                       
CONECT   13    8    9                                                       
CONECT   14    8                                                            
CONECT   15   10                                                            
CONECT   16   10                                                            
CONECT   17   20                                                            
CONECT   18   11                                                            
CONECT   19    7   11                                                       
CONECT   20    2    6   17                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0304742
HETATM    1  C1  UNL     1      -5.222   1.619  -0.198  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.638   0.276  -0.660  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.958  -0.046  -0.946  1.00  0.00           O  
HETATM    4  N1  UNL     1      -4.763  -0.641  -0.808  1.00  0.00           N  
HETATM    5  C3  UNL     1      -3.362  -0.334  -0.515  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.487  -1.119  -1.446  1.00  0.00           C  
HETATM    7  S1  UNL     1      -0.751  -0.881  -1.153  1.00  0.00           S  
HETATM    8  C5  UNL     1      -0.100  -1.721   0.266  1.00  0.00           C  
HETATM    9  S2  UNL     1      -1.037  -2.950   1.168  1.00  0.00           S  
HETATM   10  N2  UNL     1       1.068  -1.461   0.676  1.00  0.00           N  
HETATM   11  C6  UNL     1       1.832  -0.458  -0.060  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.729   0.310   0.845  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.487   1.350   0.073  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.339   0.732  -0.982  1.00  0.00           C  
HETATM   15  S3  UNL     1       5.490  -0.412  -0.104  1.00  0.00           S  
HETATM   16  C10 UNL     1       6.375   0.736   1.009  1.00  0.00           C  
HETATM   17  O2  UNL     1       6.516  -0.701  -1.223  1.00  0.00           O  
HETATM   18  C11 UNL     1      -3.097  -0.449   0.910  1.00  0.00           C  
HETATM   19  O3  UNL     1      -2.041   0.084   1.404  1.00  0.00           O  
HETATM   20  O4  UNL     1      -3.929  -1.112   1.794  1.00  0.00           O  
HETATM   21  H1  UNL     1      -4.506   1.549   0.625  1.00  0.00           H  
HETATM   22  H2  UNL     1      -6.107   2.198   0.156  1.00  0.00           H  
HETATM   23  H3  UNL     1      -4.725   2.141  -1.059  1.00  0.00           H  
HETATM   24  H4  UNL     1      -7.749   0.403  -0.513  1.00  0.00           H  
HETATM   25  H5  UNL     1      -3.238   0.773  -0.795  1.00  0.00           H  
HETATM   26  H6  UNL     1      -2.750  -2.198  -1.369  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.699  -0.787  -2.505  1.00  0.00           H  
HETATM   28  H8  UNL     1      -0.217  -3.748   1.967  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.467  -1.031  -0.800  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.178   0.227  -0.609  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.163   0.757   1.699  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.423  -0.434   1.319  1.00  0.00           H  
HETATM   33  H13 UNL     1       4.083   1.959   0.789  1.00  0.00           H  
HETATM   34  H14 UNL     1       2.787   2.067  -0.415  1.00  0.00           H  
HETATM   35  H15 UNL     1       3.761   0.137  -1.680  1.00  0.00           H  
HETATM   36  H16 UNL     1       4.970   1.502  -1.499  1.00  0.00           H  
HETATM   37  H17 UNL     1       5.697   0.931   1.869  1.00  0.00           H  
HETATM   38  H18 UNL     1       6.562   1.697   0.527  1.00  0.00           H  
HETATM   39  H19 UNL     1       7.348   0.316   1.318  1.00  0.00           H  
HETATM   40  H20 UNL     1      -4.898  -1.280   1.528  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4    4
CONECT    3   24
CONECT    4    5
CONECT    5    6   18   25
CONECT    6    7   26   27
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   28
CONECT   10   11
CONECT   11   12   29   30
CONECT   12   13   31   32
CONECT   13   14   33   34
CONECT   14   15   35   36
CONECT   15   16   17   17
CONECT   16   37   38   39
CONECT   18   19   19   20
CONECT   20   40
END

HMDB0304742
     RDKit          3D
Thujan-3-ol
 40 39  0  0  0  0  0  0  0  0999 V2000
   -5.2222    1.6192   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377    0.2761   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9582   -0.0457   -0.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7625   -0.6415   -0.8084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619   -0.3345   -0.5152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4866   -1.1187   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7506   -0.8807   -1.1531 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -1.7210    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369   -2.9503    1.1680 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -1.4605    0.6758 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316   -0.4584   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293    0.3104    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    1.3502    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393    0.7316   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4899   -0.4120   -0.1040 S   0  0  0  0  0  4  0  0  0  0  0  0
    6.3754    0.7357    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5162   -0.7011   -1.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0974   -0.4495    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    0.0840    1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -1.1120    1.7937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5061    1.5491    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1071    2.1983    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253    2.1407   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7488    0.4029   -0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2383    0.7725   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -2.1984   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991   -0.7870   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -3.7476    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666   -1.0315   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    0.2270   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    0.7568    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4226   -0.4342    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0828    1.9587    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867    2.0672   -0.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7615    0.1367   -1.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702    1.5020   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6967    0.9312    1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624    1.6975    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    0.3164    1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984   -1.2797    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 15 17  2  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  6
  6 26  1  0
  6 27  1  0
  9 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 20 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-[(1-Hydroxyethylidene)amino]-3-[({4-[(S)-methanesulfinyl]butyl}thio(carbonoimidyl))sulfanyl]propanoate	Generator
(2S)-2-[(1-Hydroxyethylidene)amino]-3-[({4-[(S)-methanesulphinyl]butyl}thio(carbonoimidyl))sulphanyl]propanoate	Generator
(2S)-2-[(1-Hydroxyethylidene)amino]-3-[({4-[(S)-methanesulphinyl]butyl}thio(carbonoimidyl))sulphanyl]propanoic acid	Generator

Chemical Formula

C₁₁H₂₀N₂O₄S₃

Average Molecular Weight

340.47

Monoisotopic Molecular Weight

340.058520654

IUPAC Name

(2S)-2-[(1-hydroxyethylidene)amino]-3-[({4-[(S)-methanesulfinyl]butyl}thio(carbonoimidyl))sulfanyl]propanoic acid

Traditional Name

(2S)-2-[(1-hydroxyethylidene)amino]-3-[({4-[(S)-methanesulfinyl]butyl}thio(carbonoimidyl))sulfanyl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)=N[C@H](CSC(S)=NCCCC[S@](C)=O)C(O)=O

InChI Identifier

InChI=1S/C11H20N2O4S3/c1-8(14)13-9(10(15)16)7-19-11(18)12-5-3-4-6-20(2)17/h9H,3-7H2,1-2H3,(H,12,18)(H,13,14)(H,15,16)/t9-,20+/m1/s1

InChI Key

IIHBKTCHILXGOT-YBYGRFCBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Cysteine or derivatives
Fatty acid
Acetamide
Dithiocarbamic acid ester
Sulfoxide
Secondary carboxylic acid amide
Carboxamide group
Sulfenyl compound
Sulfinyl compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carbonyl group
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Milk and milk product

Fermented milk product

Cheese (FooDB: FOOD00617)

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	1.06	ALOGPS
logP	-0.72	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	4.52	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.32 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	86.12 m³·mol⁻¹	ChemAxon
Polarizability	35.47 Å³	ChemAxon
Number of Rings	0	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
AllCCS	[M+H]+	173.301	32859911
AllCCS	[M+H-H2O]+	170.925	32859911
AllCCS	[M+Na]+	176.111	32859911
AllCCS	[M+NH4]+	175.486	32859911
AllCCS	[M-H]-	171.145	32859911
AllCCS	[M+Na-2H]-	172.199	32859911
AllCCS	[M+HCOO]-	173.469	32859911
DeepCCS	[M+H]+	169.579	30932474
DeepCCS	[M-H]-	167.221	30932474
DeepCCS	[M-2H]-	200.107	30932474
DeepCCS	[M+Na]+	175.672	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Thujan-3-ol,3TMS,isomer #1	CC(=N[C@H](CSC(=NCCCC[S@](C)=O)S[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2800.2	Semi standard non polar	33892256
Thujan-3-ol,3TMS,isomer #1	CC(=N[C@H](CSC(=NCCCC[S@](C)=O)S[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3263.6	Standard non polar	33892256
Thujan-3-ol,3TMS,isomer #1	CC(=N[C@H](CSC(=NCCCC[S@](C)=O)S[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3623.7	Standard polar	33892256
Thujan-3-ol,3TBDMS,isomer #1	CC(=N[C@H](CSC(=NCCCC[S@](C)=O)S[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3385.9	Semi standard non polar	33892256
Thujan-3-ol,3TBDMS,isomer #1	CC(=N[C@H](CSC(=NCCCC[S@](C)=O)S[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3888.3	Standard non polar	33892256
Thujan-3-ol,3TBDMS,isomer #1	CC(=N[C@H](CSC(=NCCCC[S@](C)=O)S[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3675.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thujan-3-ol 10V, Positive-QTOF	splash10-0006-0729000000-7269c98024ee37570335	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thujan-3-ol 20V, Positive-QTOF	splash10-02aj-0940000000-1046af64ec45de923376	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thujan-3-ol 40V, Positive-QTOF	splash10-0fsr-3930000000-85d26bbefd1499498d87	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thujan-3-ol 10V, Negative-QTOF	splash10-0a4r-1229000000-6614f8bc9a8969502dbe	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thujan-3-ol 20V, Negative-QTOF	splash10-002f-8930000000-a2ddc3a2a6681559f8cc	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thujan-3-ol 40V, Negative-QTOF	splash10-0a5c-9100000000-f5ffd4e6abd774e239d6	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

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

29987154

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

Not Available

Showing metabocard for Thujan-3-ol (HMDB0304742)

MOL for HMDB0304742 (Thujan-3-ol)

3D MOL for HMDB0304742 (Thujan-3-ol)

3D SDF for HMDB0304742 (Thujan-3-ol)

3D-SDF for HMDB0304742 (Thujan-3-ol)

PDB for HMDB0304742 (Thujan-3-ol)

3D PDB for HMDB0304742 (Thujan-3-ol)

SMILES for HMDB0304742 (Thujan-3-ol)

INCHI for HMDB0304742 (Thujan-3-ol)

Structure for HMDB0304742 (Thujan-3-ol)

3D Structure for HMDB0304742 (Thujan-3-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra