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Showing metabocard for Cyclobrassinin (HMDB0033352)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:04:04 UTC
Update Date2022-03-07 02:53:40 UTC
HMDB IDHMDB0033352
Secondary Accession Numbers
  • HMDB33352
Metabolite Identification
Common NameCyclobrassinin
DescriptionCyclobrassinin belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Cyclobrassinin has been detected, but not quantified in, several different foods, such as brassicas, cauliflowers (Brassica oleracea var. botrytis), chinese cabbages (Brassica rapa), chinese mustards (Brassica juncea), and swedes (Brassica napus). This could make cyclobrassinin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Cyclobrassinin.
Structure
Data?1563862392
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033352 (Cyclobrassinin)


  Mrv0541 02241218302D          

 15 17  0  0  0  0            999 V2000
   -2.2464    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -0.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213   -0.6431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    0.7928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087    0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -0.2120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033352 (Cyclobrassinin)

HMDB0033352
     RDKit          3D
Cyclobrassinin
 25 27  0  0  0  0  0  0  0  0999 V2000
    5.2799    0.4778    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539   -0.3763    1.6623 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -0.6232    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -0.2366   -0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -0.3483   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535   -0.3923    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8554    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -0.7675    1.8042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -0.2308    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618    0.0707    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769    0.6284   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067    0.8710   -1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668    0.5623   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504    0.0113   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411   -1.4569    1.9875 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386    0.1909    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    1.5484    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    0.0675   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    0.4140   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -1.3275   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -1.0537    2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029   -0.1046    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.8661   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    1.3006   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    0.7640   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15  3  1  0
 14  6  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0033352 (Cyclobrassinin)


  Mrv0541 02241218302D          

 15 17  0  0  0  0            999 V2000
   -2.2464    0.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9950   -0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -0.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1783   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213   -0.6431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536    0.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    0.7928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087    0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0595    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    0.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967   -0.2120    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033352

> <DATABASE_NAME>
hmdb

> <SMILES>
CSC1=NCC2=C(NC3=C2C=CC=C3)S1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3

> <INCHI_KEY>
MVMVWNMQGBYIDM-UHFFFAOYSA-N

> <FORMULA>
C11H10N2S2

> <MOLECULAR_WEIGHT>
234.341

> <EXACT_MASS>
234.02853971

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.235437047479714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(methylsulfanyl)-4H,9H-[1,3]thiazino[6,5-b]indole

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.6045998263333328

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.102137297251671

> <JCHEM_PKA_STRONGEST_BASIC>
3.019944866484862

> <JCHEM_POLAR_SURFACE_AREA>
28.15

> <JCHEM_REFRACTIVITY>
67.40120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylsulfanyl)-4H,9H-[1,3]thiazino[6,5-b]indole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033352 (Cyclobrassinin)

HMDB0033352
     RDKit          3D
Cyclobrassinin
 25 27  0  0  0  0  0  0  0  0999 V2000
    5.2799    0.4778    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539   -0.3763    1.6623 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052   -0.6232    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -0.2366   -0.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -0.3483   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1535   -0.3923    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8554    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -0.7675    1.8042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2109   -0.2308    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618    0.0707    0.8258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1769    0.6284   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067    0.8710   -1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668    0.5623   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4504    0.0113   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411   -1.4569    1.9875 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3386    0.1909    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110    1.5484    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    0.0675   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382    0.4140   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -1.3275   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7562   -1.0537    2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029   -0.1046    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.8661   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935    1.3006   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    0.7640   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15  3  1  0
 14  6  1  0
 14  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  5 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0033352 (Cyclobrassinin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.193   1.616   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.733   0.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.724  -1.036   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.172  -0.707   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.930  -1.666   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.333  -0.773   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       1.720  -1.200   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       2.900   0.029   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.454   1.480   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.950   1.802   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.111   0.675   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.748   0.682   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.757   1.845   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       4.287  -0.396   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0       4.733  -1.845   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10   12                                                  
CONECT   12    4   11   13                                                  
CONECT   13    1   12                                                       
CONECT   14    8   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END
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3D PDB for HMDB0033352 (Cyclobrassinin)

COMPND    HMDB0033352
HETATM    1  C1  UNL     1       5.280   0.478   0.437  1.00  0.00           C  
HETATM    2  S1  UNL     1       4.254  -0.376   1.662  1.00  0.00           S  
HETATM    3  C2  UNL     1       2.605  -0.623   0.991  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.278  -0.237  -0.158  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.047  -0.348  -0.828  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.154  -0.392   0.019  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.221  -0.855   1.304  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.446  -0.767   1.804  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.211  -0.231   0.823  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.562   0.071   0.826  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.177   0.628  -0.302  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.407   0.871  -1.417  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.067   0.562  -1.394  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.450   0.011  -0.285  1.00  0.00           C  
HETATM   15  S2  UNL     1       1.341  -1.457   1.987  1.00  0.00           S  
HETATM   16  H1  UNL     1       6.339   0.191   0.592  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.111   1.548   0.548  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.993   0.068  -0.558  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.938   0.414  -1.657  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.073  -1.327  -1.393  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.756  -1.054   2.760  1.00  0.00           H  
HETATM   22  H7  UNL     1      -4.203  -0.105   1.682  1.00  0.00           H  
HETATM   23  H8  UNL     1      -5.226   0.866  -0.309  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.893   1.301  -2.279  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.487   0.764  -2.285  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   15
CONECT    4    5
CONECT    5    6   19   20
CONECT    6    7    7   14
CONECT    7    8   15
CONECT    8    9   21
CONECT    9   10   10   14
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   13   24
CONECT   13   14   14   25
END
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SMILES for HMDB0033352 (Cyclobrassinin)

CSC1=NCC2=C(NC3=C2C=CC=C3)S1
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INCHI for HMDB0033352 (Cyclobrassinin)

InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4,9-dihydro-2-(methylthio)-1,3-thiazino[6,5-b]Indole, 9ciHMDB
2-(Methylsulphanyl)-4H,9H-[1,3]thiazino[6,5-b]indoleGenerator
CyclobrassininMeSH
Chemical FormulaC11H10N2S2
Average Molecular Weight234.341
Monoisotopic Molecular Weight234.02853971
IUPAC Name2-(methylsulfanyl)-4H,9H-[1,3]thiazino[6,5-b]indole
Traditional Name2-(methylsulfanyl)-4H,9H-[1,3]thiazino[6,5-b]indole
CAS Registry Number105748-58-1
SMILES
CSC1=NCC2=C(NC3=C2C=CC=C3)S1
InChI Identifier
InChI=1S/C11H10N2S2/c1-14-11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3
InChI KeyMVMVWNMQGBYIDM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent3-alkylindoles
Alternative Parents
Substituents
  • 3-alkylindole
  • Aryl thioether
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point136 - 137 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.36 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.039 g/LALOGPS
logP2.9ALOGPS
logP3.6ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.1ChemAxon
pKa (Strongest Basic)3.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.15 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity67.4 m³·mol⁻¹ChemAxon
Polarizability25.24 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+153.29731661259
DarkChem[M-H]-152.50731661259
DeepCCS[M+H]+152.46730932474
DeepCCS[M-H]-150.10930932474
DeepCCS[M-2H]-183.96830932474
DeepCCS[M+Na]+158.96530932474
AllCCS[M+H]+148.132859911
AllCCS[M+H-H2O]+144.132859911
AllCCS[M+NH4]+151.732859911
AllCCS[M+Na]+152.832859911
AllCCS[M-H]-149.832859911
AllCCS[M+Na-2H]-149.432859911
AllCCS[M+HCOO]-149.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.03 minutes32390414
Predicted by Siyang on May 30, 202214.64 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.48 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid28.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2192.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid504.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid178.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid309.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid356.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid618.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid630.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)131.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1239.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid481.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1410.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid420.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid415.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate449.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA381.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water35.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CyclobrassininCSC1=NCC2=C(NC3=C2C=CC=C3)S13261.1Standard polar33892256
CyclobrassininCSC1=NCC2=C(NC3=C2C=CC=C3)S12378.1Standard non polar33892256
CyclobrassininCSC1=NCC2=C(NC3=C2C=CC=C3)S12429.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cyclobrassinin,1TMS,isomer #1CSC1=NCC2=C(S1)N([Si](C)(C)C)C1=CC=CC=C212337.3Semi standard non polar33892256
Cyclobrassinin,1TMS,isomer #1CSC1=NCC2=C(S1)N([Si](C)(C)C)C1=CC=CC=C212075.6Standard non polar33892256
Cyclobrassinin,1TBDMS,isomer #1CSC1=NCC2=C(S1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C212530.3Semi standard non polar33892256
Cyclobrassinin,1TBDMS,isomer #1CSC1=NCC2=C(S1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C212347.0Standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011380
KNApSAcK IDC00033745
Chemspider ID160492
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound184579
PDB IDNot Available
ChEBI ID174193
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1835081
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .