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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:55:20 UTC

Update Date

2022-03-07 02:53:59 UTC

HMDB ID

HMDB0034126

Secondary Accession Numbers

HMDB34126

Metabolite Identification

Common Name

Gyrocyanin

Description

Gyrocyanin belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Gyrocyanin has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make gyrocyanin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Gyrocyanin.

Structure

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

HMDB0034126
     RDKit          3D
Gyrocyanin
 34 36  0  0  0  0  0  0  0  0999 V2000
    1.5874   -2.9048    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -1.9084    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -1.9060    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -3.0124    0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -0.6507    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -0.2009    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    0.8821    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977    1.3463    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332    0.7384   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3446    1.1611   -0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607   -0.3483   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542   -0.8123   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    0.2528    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711    1.4904    0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.5630    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -0.0557    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    0.5152    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    1.0101    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    0.9526   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    1.4397   -1.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    0.3748   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966   -0.1160   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -3.7911   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321    1.3751    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663    2.1967    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5370    1.8569   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061   -0.8583   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753   -1.6570   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4833    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    0.6033    2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3305    1.4506    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6972    1.8573   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    0.3311   -2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -0.5666   -1.4573 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15  2  1  0
 22 16  1  0
 12  6  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 15 29  1  0
 17 30  1  0
 18 31  1  0
 20 32  1  0
 21 33  1  0
 22 34  1  0
M  END


  Mrv0541 05061307362D          

 22 24  0  0  0  0            999 V2000
    0.7429    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  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  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034126

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(C(=O)C(C1=O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12O5/c18-11-5-1-9(2-6-11)13-15(20)14(17(22)16(13)21)10-3-7-12(19)8-4-10/h1-8,13,18-19,22H

> <INCHI_KEY>
DIFAFZFNMSLGGN-UHFFFAOYSA-N

> <FORMULA>
C17H12O5

> <MOLECULAR_WEIGHT>
296.2742

> <EXACT_MASS>
296.068473494

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.654936376728845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-2,5-bis(4-hydroxyphenyl)cyclopent-4-ene-1,3-dione

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.9530005960000003

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.956201687877945

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.52530307510005

> <JCHEM_PKA_STRONGEST_BASIC>
-4.403961452845587

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
80.46039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-2,5-bis(4-hydroxyphenyl)cyclopent-4-ene-1,3-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034126
     RDKit          3D
Gyrocyanin
 34 36  0  0  0  0  0  0  0  0999 V2000
    1.5874   -2.9048    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -1.9084    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -1.9060    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -3.0124    0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -0.6507    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -0.2009    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    0.8821    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977    1.3463    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332    0.7384   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3446    1.1611   -0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607   -0.3483   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542   -0.8123   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    0.2528    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711    1.4904    0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.5630    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -0.0557    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    0.5152    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    1.0101    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    0.9526   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    1.4397   -1.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    0.3748   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966   -0.1160   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -3.7911   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321    1.3751    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663    2.1967    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5370    1.8569   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061   -0.8583   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753   -1.6570   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4833    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    0.6033    2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3305    1.4506    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6972    1.8573   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    0.3311   -2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -0.5666   -1.4573 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15  2  1  0
 22 16  1  0
 12  6  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 15 29  1  0
 17 30  1  0
 18 31  1  0
 20 32  1  0
 21 33  1  0
 22 34  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.387   2.815   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.563   5.352   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.499   5.352   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.323   2.815   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.851   3.291   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.027   5.828   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.963   5.828   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.788   3.291   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.242   3.846   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.179   3.846   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.172   4.798   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.108   4.798   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.222   3.370   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.714   3.370   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.468   4.275   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.698   1.905   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.238   1.905   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.636   5.273   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -9.573   5.273   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.468   5.815   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.793   0.659   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.143   0.659   0.000  0.00  0.00           O+0
CONECT    1    5    9                                                       
CONECT    2    6    9                                                       
CONECT    3    7   10                                                       
CONECT    4    8   10                                                       
CONECT    5    1   11                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    4   12                                                       
CONECT    9    1    2   13                                                  
CONECT   10    3    4   14                                                  
CONECT   11    5    6   18                                                  
CONECT   12    7    8   19                                                  
CONECT   13    9   15   16                                                  
CONECT   14   10   15   17                                                  
CONECT   15   13   14   20                                                  
CONECT   16   13   17   21                                                  
CONECT   17   14   16   22                                                  
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   17                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0034126
HETATM    1  O1  UNL     1       1.587  -2.905   0.512  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.844  -1.908   0.676  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.584  -1.906   0.417  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.431  -3.012   0.213  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.028  -0.651   0.392  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.408  -0.201   0.162  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.905   0.882   0.859  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.198   1.346   0.674  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.033   0.738  -0.216  1.00  0.00           C  
HETATM   10  O3  UNL     1      -6.345   1.161  -0.445  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.561  -0.348  -0.927  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.254  -0.812  -0.736  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.091   0.253   0.634  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.071   1.490   0.437  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.237  -0.563   1.150  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.455  -0.056   0.517  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.419   0.515   1.330  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.596   1.010   0.768  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.840   0.953  -0.575  1.00  0.00           C  
HETATM   20  O5  UNL     1       6.008   1.440  -1.168  1.00  0.00           O  
HETATM   21  C16 UNL     1       3.862   0.375  -1.383  1.00  0.00           C  
HETATM   22  C17 UNL     1       2.697  -0.116  -0.836  1.00  0.00           C  
HETATM   23  H1  UNL     1      -1.179  -3.791  -0.353  1.00  0.00           H  
HETATM   24  H2  UNL     1      -2.232   1.375   1.579  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.566   2.197   1.230  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.537   1.857  -1.166  1.00  0.00           H  
HETATM   27  H5  UNL     1      -5.206  -0.858  -1.651  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.875  -1.657  -1.282  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.310  -0.483   2.257  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.308   0.603   2.412  1.00  0.00           H  
HETATM   31  H9  UNL     1       5.331   1.451   1.434  1.00  0.00           H  
HETATM   32  H10 UNL     1       6.697   1.857  -0.523  1.00  0.00           H  
HETATM   33  H11 UNL     1       4.058   0.331  -2.449  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.930  -0.567  -1.457  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4    5    5
CONECT    4   23
CONECT    5    6   13
CONECT    6    7    7   12
CONECT    7    8   24
CONECT    8    9    9   25
CONECT    9   10   11
CONECT   10   26
CONECT   11   12   12   27
CONECT   12   28
CONECT   13   14   14   15
CONECT   15   16   29
CONECT   16   17   17   22
CONECT   17   18   30
CONECT   18   19   19   31
CONECT   19   20   21
CONECT   20   32
CONECT   21   22   22   33
CONECT   22   34
END

HMDB0034126
     RDKit          3D
Gyrocyanin
 34 36  0  0  0  0  0  0  0  0999 V2000
    1.5874   -2.9048    0.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -1.9084    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -1.9060    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -3.0124    0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -0.6507    0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -0.2009    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    0.8821    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977    1.3463    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332    0.7384   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3446    1.1611   -0.4454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607   -0.3483   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542   -0.8123   -0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913    0.2528    0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711    1.4904    0.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.5630    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -0.0557    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191    0.5152    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    1.0101    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    0.9526   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    1.4397   -1.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    0.3748   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966   -0.1160   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -3.7911   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321    1.3751    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663    2.1967    1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5370    1.8569   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061   -0.8583   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753   -1.6570   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -0.4833    2.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    0.6033    2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3305    1.4506    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6972    1.8573   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0579    0.3311   -2.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -0.5666   -1.4573 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
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15  2  1  0
 22 16  1  0
 12  6  1  0
  4 23  1  0
  7 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 15 29  1  0
 17 30  1  0
 18 31  1  0
 20 32  1  0
 21 33  1  0
 22 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5-Bis(4-hydroxyphenyl)-1,2,4-cyclopentanetrione	HMDB
4-Hydroxy-2,5-bis(4-hydroxyphenyl)-4-cyclopentene-1,3-dione, 9ci	HMDB

Chemical Formula

C₁₇H₁₂O₅

Average Molecular Weight

296.2742

Monoisotopic Molecular Weight

296.068473494

IUPAC Name

4-hydroxy-2,5-bis(4-hydroxyphenyl)cyclopent-4-ene-1,3-dione

Traditional Name

4-hydroxy-2,5-bis(4-hydroxyphenyl)cyclopent-4-ene-1,3-dione

CAS Registry Number

52591-12-5

SMILES

OC1=C(C(=O)C(C1=O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C17H12O5/c18-11-5-1-9(2-6-11)13-15(20)14(17(22)16(13)21)10-3-7-12(19)8-4-10/h1-8,13,18-19,22H

InChI Key

DIFAFZFNMSLGGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
1,3-diketone
1,3-dicarbonyl compound
Monocyclic benzene moiety
Vinylogous acid
Cyclic ketone
Ketone
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034126)
Cell membrane (HMDB: HMDB0034126)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034126)

Source

Exogenous

Exogenous (HMDB: HMDB0034126)

Food

Food (HMDB: HMDB0034126)

Plant (HMDB: HMDB0034126)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034126)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	240 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	28.13 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.067 g/L	ALOGPS
logP	3.16	ALOGPS
logP	2.95	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.53	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	80.46 m³·mol⁻¹	ChemAxon
Polarizability	29.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	167.431	31661259
DarkChem	[M-H]-	168.839	31661259
DeepCCS	[M+H]+	177.943	30932474
DeepCCS	[M-H]-	175.585	30932474
DeepCCS	[M-2H]-	209.67	30932474
DeepCCS	[M+Na]+	184.896	30932474
AllCCS	[M+H]+	169.5	32859911
AllCCS	[M+H-H2O]+	165.9	32859911
AllCCS	[M+NH4]+	172.9	32859911
AllCCS	[M+Na]+	173.8	32859911
AllCCS	[M-H]-	170.0	32859911
AllCCS	[M+Na-2H]-	169.5	32859911
AllCCS	[M+HCOO]-	169.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	7.02 minutes	32390414
Predicted by Siyang on May 30, 2022	11.352 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.21 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1673.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	268.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	138.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	137.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	558.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	456.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	116.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	946.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	390.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1321.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	300.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	364.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	414.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	157.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	149.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gyrocyanin	OC1=C(C(=O)C(C1=O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1	4124.8	Standard polar	33892256
Gyrocyanin	OC1=C(C(=O)C(C1=O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1	2894.6	Standard non polar	33892256
Gyrocyanin	OC1=C(C(=O)C(C1=O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1	3073.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gyrocyanin,1TMS,isomer #1	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)C(=O)C(C2=CC=C(O)C=C2)C1=O	3004.2	Semi standard non polar	33892256
Gyrocyanin,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2C(=O)C(O)=C(C3=CC=C(O)C=C3)C2=O)C=C1	3063.3	Semi standard non polar	33892256
Gyrocyanin,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C(C3=CC=C(O)C=C3)C2=O)C=C1	3049.7	Semi standard non polar	33892256
Gyrocyanin,1TMS,isomer #4	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)C(=O)C(O)=C1C1=CC=C(O)C=C1	3053.9	Semi standard non polar	33892256
Gyrocyanin,1TMS,isomer #5	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)C(=O)C(C2=CC=C(O)C=C2)=C1O	3039.9	Semi standard non polar	33892256
Gyrocyanin,2TMS,isomer #1	C[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(C2=CC=C(O)C=C2)C1=O	3030.4	Semi standard non polar	33892256
Gyrocyanin,2TMS,isomer #2	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)C1=O	3030.0	Semi standard non polar	33892256
Gyrocyanin,2TMS,isomer #3	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)C(=O)C(O[Si](C)(C)C)=C1C1=CC=C(O)C=C1	3022.4	Semi standard non polar	33892256
Gyrocyanin,2TMS,isomer #4	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)C(=O)C(C2=CC=C(O)C=C2)=C1O[Si](C)(C)C	3062.3	Semi standard non polar	33892256
Gyrocyanin,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C(C3=CC=C(O[Si](C)(C)C)C=C3)C2=O)C=C1	3092.5	Semi standard non polar	33892256
Gyrocyanin,2TMS,isomer #6	C[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(C2=CC=C(O)C=C2)=C1O	3065.4	Semi standard non polar	33892256
Gyrocyanin,2TMS,isomer #7	C[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(O)=C1C1=CC=C(O)C=C1	3071.1	Semi standard non polar	33892256
Gyrocyanin,2TMS,isomer #8	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	3067.7	Semi standard non polar	33892256
Gyrocyanin,2TMS,isomer #9	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)C(=O)C(O)=C1C1=CC=C(O[Si](C)(C)C)C=C1	3074.8	Semi standard non polar	33892256
Gyrocyanin,3TMS,isomer #1	C[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)C1=O	3055.7	Semi standard non polar	33892256
Gyrocyanin,3TMS,isomer #2	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)C(=O)C(O[Si](C)(C)C)=C1C1=CC=C(O[Si](C)(C)C)C=C1	3028.8	Semi standard non polar	33892256
Gyrocyanin,3TMS,isomer #3	C[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C	3044.5	Semi standard non polar	33892256
Gyrocyanin,3TMS,isomer #4	C[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(O[Si](C)(C)C)=C1C1=CC=C(O)C=C1	3023.9	Semi standard non polar	33892256
Gyrocyanin,3TMS,isomer #5	C[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=C1O	3099.1	Semi standard non polar	33892256
Gyrocyanin,3TMS,isomer #6	C[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(O)=C1C1=CC=C(O[Si](C)(C)C)C=C1	3094.8	Semi standard non polar	33892256
Gyrocyanin,4TMS,isomer #1	C[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(O[Si](C)(C)C)=C1C1=CC=C(O[Si](C)(C)C)C=C1	3049.8	Semi standard non polar	33892256
Gyrocyanin,4TMS,isomer #1	C[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(O[Si](C)(C)C)=C1C1=CC=C(O[Si](C)(C)C)C=C1	2909.1	Standard non polar	33892256
Gyrocyanin,4TMS,isomer #2	C[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C	3072.5	Semi standard non polar	33892256
Gyrocyanin,4TMS,isomer #2	C[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(=O)C(C2=CC=C(O[Si](C)(C)C)C=C2)=C1O[Si](C)(C)C	2918.2	Standard non polar	33892256
Gyrocyanin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)C(=O)C(C2=CC=C(O)C=C2)C1=O	3290.9	Semi standard non polar	33892256
Gyrocyanin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2C(=O)C(O)=C(C3=CC=C(O)C=C3)C2=O)C=C1	3308.9	Semi standard non polar	33892256
Gyrocyanin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C(C3=CC=C(O)C=C3)C2=O)C=C1	3314.2	Semi standard non polar	33892256
Gyrocyanin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)C(=O)C(O)=C1C1=CC=C(O)C=C1	3356.5	Semi standard non polar	33892256
Gyrocyanin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)C(=O)C(C2=CC=C(O)C=C2)=C1O	3345.1	Semi standard non polar	33892256
Gyrocyanin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)C(C2=CC=C(O)C=C2)C1=O	3579.2	Semi standard non polar	33892256
Gyrocyanin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C1=O	3559.3	Semi standard non polar	33892256
Gyrocyanin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)C(=O)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC=C(O)C=C1	3567.2	Semi standard non polar	33892256
Gyrocyanin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)C(=O)C(C2=CC=C(O)C=C2)=C1O[Si](C)(C)C(C)(C)C	3610.0	Semi standard non polar	33892256
Gyrocyanin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=C(O)C(=O)C(C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C2=O)C=C1	3671.3	Semi standard non polar	33892256
Gyrocyanin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)C(C2=CC=C(O)C=C2)=C1O	3624.7	Semi standard non polar	33892256
Gyrocyanin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)C(O)=C1C1=CC=C(O)C=C1	3630.4	Semi standard non polar	33892256
Gyrocyanin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O	3619.2	Semi standard non polar	33892256
Gyrocyanin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)C(=O)C(O)=C1C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3634.0	Semi standard non polar	33892256
Gyrocyanin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C1=O	3830.0	Semi standard non polar	33892256
Gyrocyanin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)C(=O)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3740.4	Semi standard non polar	33892256
Gyrocyanin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O)C=C2)C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O[Si](C)(C)C(C)(C)C	3760.9	Semi standard non polar	33892256
Gyrocyanin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC=C(O)C=C1	3734.9	Semi standard non polar	33892256
Gyrocyanin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O	3914.3	Semi standard non polar	33892256
Gyrocyanin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)C(O)=C1C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3911.4	Semi standard non polar	33892256
Gyrocyanin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3939.7	Semi standard non polar	33892256
Gyrocyanin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)C(O[Si](C)(C)C(C)(C)C)=C1C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3687.5	Standard non polar	33892256
Gyrocyanin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O[Si](C)(C)C(C)(C)C	3959.1	Semi standard non polar	33892256
Gyrocyanin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)=C1O[Si](C)(C)C(C)(C)C	3696.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gyrocyanin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-1690000000-622a036fc52087cd85c0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gyrocyanin GC-MS (3 TMS) - 70eV, Positive	splash10-03ka-2120900000-50c21d264cf31b35da54	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gyrocyanin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gyrocyanin 10V, Positive-QTOF	splash10-0002-0190000000-18e3fe056cfe19c35801	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gyrocyanin 20V, Positive-QTOF	splash10-002b-0390000000-04fa8ec6027668761ab1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gyrocyanin 40V, Positive-QTOF	splash10-0a6r-3940000000-3e4cb4a2f8e0a9a92847	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gyrocyanin 10V, Negative-QTOF	splash10-0002-0090000000-2d8f84bdfcde07e22c26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gyrocyanin 20V, Negative-QTOF	splash10-000b-0090000000-3a40fff828e184021925	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gyrocyanin 40V, Negative-QTOF	splash10-0536-7950000000-0cd2d9ba9e1d64f42c05	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gyrocyanin 10V, Negative-QTOF	splash10-0002-0090000000-9510b8edba44bd1a321f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gyrocyanin 20V, Negative-QTOF	splash10-0002-0090000000-05a5133df731baf4f287	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gyrocyanin 40V, Negative-QTOF	splash10-001i-1930000000-ffc2db368fceda64ba09	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gyrocyanin 10V, Positive-QTOF	splash10-0f6t-0090000000-3f80852b6fca49f69f4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gyrocyanin 20V, Positive-QTOF	splash10-0002-0290000000-902ab0be4ba497c32caa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gyrocyanin 40V, Positive-QTOF	splash10-0aor-0910000000-1b314f66a126f743d847	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB012399

KNApSAcK ID

C00054191

Chemspider ID

35013702

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71438153

PDB ID

Not Available

ChEBI ID

174127

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1840691

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Gyrocyanin (HMDB0034126)

MOL for HMDB0034126 (Gyrocyanin)

3D MOL for HMDB0034126 (Gyrocyanin)

3D SDF for HMDB0034126 (Gyrocyanin)

3D-SDF for HMDB0034126 (Gyrocyanin)

PDB for HMDB0034126 (Gyrocyanin)

3D PDB for HMDB0034126 (Gyrocyanin)

SMILES for HMDB0034126 (Gyrocyanin)

INCHI for HMDB0034126 (Gyrocyanin)

Structure for HMDB0034126 (Gyrocyanin)

3D Structure for HMDB0034126 (Gyrocyanin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra