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Showing metabocard for Cyclobrassinone (HMDB0034209)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:00:40 UTC
Update Date2022-03-07 02:54:01 UTC
HMDB IDHMDB0034209
Secondary Accession Numbers
  • HMDB34209
Metabolite Identification
Common NameCyclobrassinone
DescriptionCyclobrassinone belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Cyclobrassinone has been detected, but not quantified in, brassicas. This could make cyclobrassinone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Cyclobrassinone.
Structure
Data?1563862528
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034209 (Cyclobrassinone)


  Mrv0541 02241218562D          

 16 18  0  0  0  0            999 V2000
   -2.8583    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171   -1.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -1.2371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    0.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    1.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034209 (Cyclobrassinone)

HMDB0034209
     RDKit          3D
Cyclobrassinone
 24 26  0  0  0  0  0  0  0  0999 V2000
    5.1492    0.1292   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908    0.0239    0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -0.0356    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -1.1629    0.5983 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -1.2956    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -2.4977    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705   -0.2935    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    1.0495    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679    1.7812   -0.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    0.9585   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613    1.2023   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526    0.1415   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019   -1.1405   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687   -1.3475   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -0.3318   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008    1.3802    0.4768 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651   -0.1619    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460    1.1410   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563   -0.6280   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883    2.8305   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509    2.1961   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    0.3531   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -1.9411   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874   -2.3508   -0.0994 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16  3  1  0
 15  7  1  0
 15 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
Download

3D SDF for HMDB0034209 (Cyclobrassinone)


  Mrv0541 02241218562D          

 16 18  0  0  0  0            999 V2000
   -2.8583    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171   -1.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141   -1.2371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4270    0.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    1.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034209

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=NC(=O)C2=C(NC3=C2C=CC=C3)S1

> <INCHI_IDENTIFIER>
InChI=1S/C11H8N2O2S/c1-15-11-13-9(14)8-6-4-2-3-5-7(6)12-10(8)16-11/h2-5,12H,1H3

> <INCHI_KEY>
YCFLCHMHGBXTCU-UHFFFAOYSA-N

> <FORMULA>
C11H8N2O2S

> <MOLECULAR_WEIGHT>
232.258

> <EXACT_MASS>
232.0306482

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.99231136831722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4H,9H-[1,3]thiazino[6,5-b]indol-4-one

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.2594338910000005

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.587981409044373

> <JCHEM_PKA_STRONGEST_BASIC>
-8.018685377113295

> <JCHEM_POLAR_SURFACE_AREA>
54.45

> <JCHEM_REFRACTIVITY>
61.901500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-9H-[1,3]thiazino[6,5-b]indol-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034209 (Cyclobrassinone)

HMDB0034209
     RDKit          3D
Cyclobrassinone
 24 26  0  0  0  0  0  0  0  0999 V2000
    5.1492    0.1292   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1908    0.0239    0.9311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -0.0356    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -1.1629    0.5983 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -1.2956    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966   -2.4977    0.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0705   -0.2935    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    1.0495    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8679    1.7812   -0.0300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271    0.9585   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613    1.2023   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526    0.1415   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019   -1.1405   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687   -1.3475   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -0.3318   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008    1.3802    0.4768 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651   -0.1619    0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460    1.1410   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563   -0.6280   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883    2.8305   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509    2.1961   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    0.3531   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -1.9411   -0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874   -2.3508   -0.0994 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16  3  1  0
 15  7  1  0
 15 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 14 24  1  0
M  END
Download

PDB for HMDB0034209 (Cyclobrassinone)

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      -5.336   0.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.336  -1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.002  -2.309   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.672  -1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.672   0.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.002   0.771   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.339  -2.312   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.000  -1.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000   0.003   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       1.333  -2.309   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       2.664  -1.539   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.664   0.003   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.333   0.771   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.333   2.312   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.999  -2.309   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.336  -1.539   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6    9                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    5    8   13                                                  
CONECT   10    8   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13    9   12   14                                                  
CONECT   14   13                                                            
CONECT   15   11   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END
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3D PDB for HMDB0034209 (Cyclobrassinone)

COMPND    HMDB0034209
HETATM    1  C1  UNL     1       5.149   0.129  -0.101  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.191   0.024   0.931  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.834  -0.036   0.689  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.129  -1.163   0.598  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.835  -1.296   0.370  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.397  -2.498   0.329  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.071  -0.294   0.176  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.239   1.049   0.190  1.00  0.00           C  
HETATM    9  N2  UNL     1      -0.868   1.781  -0.030  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.927   0.958  -0.192  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.261   1.202  -0.436  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.153   0.142  -0.561  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.702  -1.141  -0.441  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.369  -1.347  -0.198  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.443  -0.332  -0.066  1.00  0.00           C  
HETATM   16  S1  UNL     1       1.901   1.380   0.477  1.00  0.00           S  
HETATM   17  H1  UNL     1       6.165  -0.162   0.278  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.246   1.141  -0.525  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.856  -0.628  -0.876  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.888   2.830  -0.066  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.651   2.196  -0.536  1.00  0.00           H  
HETATM   22  H6  UNL     1      -5.196   0.353  -0.751  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.427  -1.941  -0.543  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.987  -2.351  -0.099  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   16
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   15
CONECT    8    9   16
CONECT    9   10   20
CONECT   10   11   11   15
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   14   23
CONECT   14   15   15   24
END
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SMILES for HMDB0034209 (Cyclobrassinone)

COC1=NC(=O)C2=C(NC3=C2C=CC=C3)S1
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INCHI for HMDB0034209 (Cyclobrassinone)

InChI=1S/C11H8N2O2S/c1-15-11-13-9(14)8-6-4-2-3-5-7(6)12-10(8)16-11/h2-5,12H,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H8N2O2S
Average Molecular Weight232.258
Monoisotopic Molecular Weight232.0306482
IUPAC Name2-methoxy-4H,9H-[1,3]thiazino[6,5-b]indol-4-one
Traditional Name2-methoxy-9H-[1,3]thiazino[6,5-b]indol-4-one
CAS Registry Number156953-82-1
SMILES
COC1=NC(=O)C2=C(NC3=C2C=CC=C3)S1
InChI Identifier
InChI=1S/C11H8N2O2S/c1-15-11-13-9(14)8-6-4-2-3-5-7(6)12-10(8)16-11/h2-5,12H,1H3
InChI KeyYCFLCHMHGBXTCU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct ParentIndoles
Alternative Parents
Substituents
  • Indole
  • Alkyl aryl ether
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Vinylogous amide
  • Ether
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility111.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP2.1ALOGPS
logP2.26ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)9.59ChemAxon
pKa (Strongest Basic)-8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.45 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity61.9 m³·mol⁻¹ChemAxon
Polarizability22.99 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+151.19831661259
DarkChem[M-H]-150.9431661259
DeepCCS[M+H]+154.36730932474
DeepCCS[M-H]-152.00930932474
DeepCCS[M-2H]-185.20930932474
DeepCCS[M+Na]+160.4630932474
AllCCS[M+H]+148.332859911
AllCCS[M+H-H2O]+144.232859911
AllCCS[M+NH4]+152.032859911
AllCCS[M+Na]+153.132859911
AllCCS[M-H]-150.232859911
AllCCS[M+Na-2H]-149.832859911
AllCCS[M+HCOO]-149.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
CyclobrassinoneCOC1=NC(=O)C2=C(NC3=C2C=CC=C3)S13291.6Standard polar33892256
CyclobrassinoneCOC1=NC(=O)C2=C(NC3=C2C=CC=C3)S12214.3Standard non polar33892256
CyclobrassinoneCOC1=NC(=O)C2=C(NC3=C2C=CC=C3)S12514.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cyclobrassinone,1TMS,isomer #1COC1=NC(=O)C2=C(S1)N([Si](C)(C)C)C1=CC=CC=C212502.4Semi standard non polar33892256
Cyclobrassinone,1TMS,isomer #1COC1=NC(=O)C2=C(S1)N([Si](C)(C)C)C1=CC=CC=C212272.2Standard non polar33892256
Cyclobrassinone,1TBDMS,isomer #1COC1=NC(=O)C2=C(S1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C212676.1Semi standard non polar33892256
Cyclobrassinone,1TBDMS,isomer #1COC1=NC(=O)C2=C(S1)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C212455.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cyclobrassinone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-0930000000-a8aca9742a9161e0054c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclobrassinone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cyclobrassinone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclobrassinone 10V, Positive-QTOFsplash10-001i-0090000000-92bbfc7cd4a56ea8e52d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclobrassinone 20V, Positive-QTOFsplash10-0fai-0490000000-70c609e2dc7848bf50162016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclobrassinone 40V, Positive-QTOFsplash10-0fmi-1930000000-166362cd24ab1ff919392016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclobrassinone 10V, Negative-QTOFsplash10-001i-1390000000-876b8124cf46311ab1c52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclobrassinone 20V, Negative-QTOFsplash10-0a4i-9000000000-63ea41810232d0c234302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclobrassinone 40V, Negative-QTOFsplash10-006t-3920000000-3d40e04ee486990b34ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclobrassinone 10V, Positive-QTOFsplash10-001i-0090000000-0f5078d4698761b62b952021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclobrassinone 20V, Positive-QTOFsplash10-001i-0090000000-0f5078d4698761b62b952021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclobrassinone 40V, Positive-QTOFsplash10-008a-0960000000-4c80ee9ed692977243bc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclobrassinone 10V, Negative-QTOFsplash10-001i-0090000000-3f2c8331689398de25292021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclobrassinone 20V, Negative-QTOFsplash10-000w-0920000000-9f7edfd26dadbb9785b52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cyclobrassinone 40V, Negative-QTOFsplash10-0002-0910000000-43f2c10f3ea496ffbca02021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB012508
KNApSAcK IDC00054520
Chemspider ID358831
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound405275
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1841191
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.. .