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Showing metabocard for Chrycolide (HMDB0035145)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:05:24 UTC
Update Date2022-03-07 02:54:23 UTC
HMDB IDHMDB0035145
Secondary Accession Numbers
  • HMDB35145
Metabolite Identification
Common NameChrycolide
DescriptionChrycolide belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone. Chrycolide has been detected, but not quantified in, herbs and spices. This could make chrycolide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Chrycolide.
Structure
Data?1563862673
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035145 (Chrycolide)


  Mrv0541 05061308152D          

 16 18  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.5320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035145 (Chrycolide)

HMDB0035145
     RDKit          3D
Chrycolide
 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.0935    2.6796   -2.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    1.9677   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    2.0700   -0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    1.1052    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    0.2402    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -0.3806   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077   -1.1022   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434   -1.1657    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -0.1941    1.8052 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    0.3262    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -0.7619    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -1.2784    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -0.7484   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    0.3487   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524    0.8771   -1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    0.8538   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    1.6097    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -0.2676   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808   -1.6505   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200   -1.7072    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -1.1733    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -2.1380    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071   -1.1730   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    1.6628   -2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16  2  1  0
  9  5  1  0
 16 10  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 15 24  1  0
M  END
Download

3D SDF for HMDB0035145 (Chrycolide)


  Mrv0541 05061308152D          

 16 18  0  0  0  0            999 V2000
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.5320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035145

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=CC2=C1C(=O)OC2C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O3S/c13-8-4-1-3-7-10(8)12(14)15-11(7)9-5-2-6-16-9/h1-6,11,13H

> <INCHI_KEY>
CLGIBOHWUJNNKL-UHFFFAOYSA-N

> <FORMULA>
C12H8O3S

> <MOLECULAR_WEIGHT>
232.255

> <EXACT_MASS>
232.019414812

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.35337090683048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(thiophen-2-yl)-1,3-dihydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.5715063199999997

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.286239159376557

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.550317975253492

> <JCHEM_PKA_STRONGEST_BASIC>
-4.303145964268659

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
59.791500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-3-(thiophen-2-yl)-3H-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035145 (Chrycolide)

HMDB0035145
     RDKit          3D
Chrycolide
 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.0935    2.6796   -2.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6618    1.9677   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5222    2.0700   -0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063    1.1052    0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    0.2402    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -0.3806   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077   -1.1022   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9434   -1.1657    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -0.1941    1.8052 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    0.3262    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -0.7619    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -1.2784    0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422   -0.7484   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706    0.3487   -0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4524    0.8771   -1.8517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    0.8538   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5730    1.6097    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -0.2676   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808   -1.6505   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200   -1.7072    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -1.1733    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -2.1380    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071   -1.1730   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    1.6628   -2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16  2  1  0
  9  5  1  0
 16 10  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 15 24  1  0
M  END
Download

PDB for HMDB0035145 (Chrycolide)

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       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.382   5.496   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.382   3.956   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.846   5.972   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.846  -1.941   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.417   0.770   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       3.752   4.726   0.000  0.00  0.00           S+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9                                                       
CONECT    6    2   16                                                       
CONECT    7    3   10   11                                                  
CONECT    8    4   10   13                                                  
CONECT    9    5   11   16                                                  
CONECT   10    7    8   12                                                  
CONECT   11    7    9   15                                                  
CONECT   12   10   14   15                                                  
CONECT   13    8                                                            
CONECT   14   12                                                            
CONECT   15   11   12                                                       
CONECT   16    6    9                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END
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3D PDB for HMDB0035145 (Chrycolide)

COMPND    HMDB0035145
HETATM    1  O1  UNL     1      -1.093   2.680  -2.013  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.662   1.968  -1.055  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.522   2.070  -0.376  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.606   1.105   0.594  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.809   0.240   0.484  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.412  -0.381  -0.567  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.508  -1.102  -0.311  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.943  -1.166   0.985  1.00  0.00           C  
HETATM    9  S1  UNL     1       2.779  -0.194   1.805  1.00  0.00           S  
HETATM   10  C7  UNL     1      -0.642   0.326   0.514  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.141  -0.762   1.218  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.376  -1.278   0.898  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.142  -0.748  -0.107  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.671   0.349  -0.838  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.452   0.877  -1.852  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.410   0.854  -0.490  1.00  0.00           C  
HETATM   17  H1  UNL     1       0.573   1.610   1.598  1.00  0.00           H  
HETATM   18  H2  UNL     1       1.981  -0.268  -1.583  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.081  -1.651  -1.089  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.820  -1.707   1.382  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.530  -1.173   2.009  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.703  -2.138   1.498  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.107  -1.173  -0.337  1.00  0.00           H  
HETATM   24  H8  UNL     1      -3.104   1.663  -2.368  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4
CONECT    4    5   10   17
CONECT    5    6    6    9
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9   20
CONECT   10   11   11   16
CONECT   11   12   21
CONECT   12   13   13   22
CONECT   13   14   23
CONECT   14   15   16   16
CONECT   15   24
END
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SMILES for HMDB0035145 (Chrycolide)

OC1=CC=CC2=C1C(=O)OC2C1=CC=CS1
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INCHI for HMDB0035145 (Chrycolide)

InChI=1S/C12H8O3S/c13-8-4-1-3-7-10(8)12(14)15-11(7)9-5-2-6-16-9/h1-6,11,13H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
7-Hydroxy-3-(2-thienyl)-1(3H)-isobenzofuranone, 9ciHMDB
Chemical FormulaC12H8O3S
Average Molecular Weight232.255
Monoisotopic Molecular Weight232.019414812
IUPAC Name7-hydroxy-3-(thiophen-2-yl)-1,3-dihydro-2-benzofuran-1-one
Traditional Name7-hydroxy-3-(thiophen-2-yl)-3H-2-benzofuran-1-one
CAS Registry Number91362-91-3
SMILES
OC1=CC=CC2=C1C(=O)OC2C1=CC=CS1
InChI Identifier
InChI=1S/C12H8O3S/c13-8-4-1-3-7-10(8)12(14)15-11(7)9-5-2-6-16-9/h1-6,11,13H
InChI KeyCLGIBOHWUJNNKL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassBenzofuranones
Direct ParentBenzofuranones
Alternative Parents
Substituents
  • Benzofuranone
  • Phthalide
  • Isobenzofuranone
  • Isocoumaran
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Thiophene
  • Vinylogous acid
  • Heteroaromatic compound
  • Lactone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen 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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point115 - 116 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility344.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.24 g/LALOGPS
logP3.25ALOGPS
logP3.57ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)9.55ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity59.79 m³·mol⁻¹ChemAxon
Polarizability22.35 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]+150.07731661259
DarkChem[M-H]-148.10631661259
DeepCCS[M+H]+144.49930932474
DeepCCS[M-H]-142.10330932474
DeepCCS[M-2H]-176.50330932474
DeepCCS[M+Na]+150.82330932474
AllCCS[M+H]+149.332859911
AllCCS[M+H-H2O]+145.232859911
AllCCS[M+NH4]+153.232859911
AllCCS[M+Na]+154.432859911
AllCCS[M-H]-149.232859911
AllCCS[M+Na-2H]-148.732859911
AllCCS[M+HCOO]-148.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ChrycolideOC1=CC=CC2=C1C(=O)OC2C1=CC=CS13256.4Standard polar33892256
ChrycolideOC1=CC=CC2=C1C(=O)OC2C1=CC=CS12001.3Standard non polar33892256
ChrycolideOC1=CC=CC2=C1C(=O)OC2C1=CC=CS12043.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Chrycolide,1TMS,isomer #1C[Si](C)(C)OC1=CC=CC2=C1C(=O)OC2C1=CC=CS12131.8Semi standard non polar33892256
Chrycolide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=CC2=C1C(=O)OC2C1=CC=CS12383.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Chrycolide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ha0-5980000000-2cbf4753c14d7b2a6dd32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chrycolide GC-MS (1 TMS) - 70eV, Positivesplash10-022i-7690000000-c746335e32c45288f2922017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chrycolide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chrycolide 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 - Chrycolide 10V, Positive-QTOFsplash10-001i-0090000000-b5c2ad04d0b036b7a6eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chrycolide 20V, Positive-QTOFsplash10-001i-0190000000-f33850ac6505bf933e382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chrycolide 40V, Positive-QTOFsplash10-0fkc-4910000000-27f9bc378f3c03ed43822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chrycolide 10V, Negative-QTOFsplash10-001i-0090000000-7383fb280eab0e1915752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chrycolide 20V, Negative-QTOFsplash10-001i-0390000000-a14d3c2ffb11046260312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chrycolide 40V, Negative-QTOFsplash10-0a4i-9200000000-928127cd9a4fcfb398fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chrycolide 10V, Negative-QTOFsplash10-001i-0090000000-92b32ffbce63ff7ed7412021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chrycolide 20V, Negative-QTOFsplash10-001i-0090000000-6bf2e7e8e3474e82e17c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chrycolide 40V, Negative-QTOFsplash10-03k9-0910000000-6f47f458d9ff41c7a12b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chrycolide 10V, Positive-QTOFsplash10-001i-0090000000-e81bb5555e2eaac4fab12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chrycolide 20V, Positive-QTOFsplash10-001i-0090000000-e81bb5555e2eaac4fab12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chrycolide 40V, Positive-QTOFsplash10-0iki-1930000000-ee20cde1dc88bc67e33e2021-09-25Wishart LabView Spectrum
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 IDFDB013781
KNApSAcK IDC00055326
Chemspider ID26774554
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13259263
PDB IDNot Available
ChEBI ID169131
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1847961
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.. .