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Showing metabocard for Repandiol (HMDB0039606)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:06:43 UTC
Update Date2022-03-07 02:56:16 UTC
HMDB IDHMDB0039606
Secondary Accession Numbers
  • HMDB39606
Metabolite Identification
Common NameRepandiol
DescriptionRepandiol belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). Repandiol 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 repandiol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Repandiol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039606 (Repandiol)

  Mrv0541 05061311162D          

 14 15  0  0  0  0            999 V2000
   -0.4592   -5.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -5.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -4.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -5.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007   -2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -7.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -4.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -6.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007   -3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -2.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -8.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132   -4.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092   -6.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  3  0  0  0  0
  4  2  3  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
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3D MOL for HMDB0039606 (Repandiol)

HMDB0039606
     RDKit          3D
Repandiol
 24 25  0  0  0  0  0  0  0  0999 V2000
   -5.1593    0.0487   -1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211    0.1816   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607   -1.1666    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299   -2.1342   -0.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -1.6195    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398   -0.8955    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -0.2860    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.4361   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523    1.0695   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    1.8622   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919    1.2136   -1.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    1.3284   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028   -0.0113    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395   -0.6654   -0.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0869    0.3155   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981    0.7765    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124    0.6847   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596   -1.5843    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -2.4187    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    2.9423   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400    1.9732   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -0.6058    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307    0.1292    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071   -1.5741   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  5  3  1  0
 12 10  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
 10 20  1  0
 12 21  1  0
 13 22  1  0
 13 23  1  0
 14 24  1  0
M  END
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3D SDF for HMDB0039606 (Repandiol)

  Mrv0541 05061311162D          

 14 15  0  0  0  0            999 V2000
   -0.4592   -5.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -5.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -4.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -5.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007   -2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -7.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -4.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -6.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007   -3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -2.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112   -8.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132   -4.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5092   -6.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  3  0  0  0  0
  4  2  3  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039606

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC1C#CC#CC1OC1CO

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c11-5-9-7(13-9)3-1-2-4-8-10(6-12)14-8/h7-12H,5-6H2

> <INCHI_KEY>
BQWDCZPSFPXRCB-UHFFFAOYSA-N

> <FORMULA>
C10H10O4

> <MOLECULAR_WEIGHT>
194.184

> <EXACT_MASS>
194.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.30296735639127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{4-[3-(hydroxymethyl)oxiran-2-yl]buta-1,3-diyn-1-yl}oxiran-2-yl)methanol

> <ALOGPS_LOGP>
-0.50

> <JCHEM_LOGP>
-0.45892371466666676

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.85751374528855

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.255482903388081

> <JCHEM_PKA_STRONGEST_BASIC>
-2.992723048817595

> <JCHEM_POLAR_SURFACE_AREA>
65.52

> <JCHEM_REFRACTIVITY>
48.5102

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-{4-[3-(hydroxymethyl)oxiran-2-yl]buta-1,3-diyn-1-yl}oxiran-2-yl)methanol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0039606 (Repandiol)

HMDB0039606
     RDKit          3D
Repandiol
 24 25  0  0  0  0  0  0  0  0999 V2000
   -5.1593    0.0487   -1.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211    0.1816   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607   -1.1666    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299   -2.1342   -0.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -1.6195    0.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5398   -0.8955    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -0.2860    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.4361   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523    1.0695   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    1.8622   -0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919    1.2136   -1.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    1.3284   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4028   -0.0113    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395   -0.6654   -0.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0869    0.3155   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981    0.7765    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4124    0.6847   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596   -1.5843    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -2.4187    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    2.9423   -0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400    1.9732   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -0.6058    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307    0.1292    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071   -1.5741   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  5  3  1  0
 12 10  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  5 19  1  0
 10 20  1  0
 12 21  1  0
 13 22  1  0
 13 23  1  0
 14 24  1  0
M  END
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PDB for HMDB0039606 (Repandiol)

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      -0.857  -9.423   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.477 -10.193   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.191  -8.653   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.810 -10.963   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.295  -5.009   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.914 -14.607   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.525  -7.883   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.144 -11.733   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.295  -6.549   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.914 -13.067   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.628  -4.239   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.248 -15.377   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.065  -7.883   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.684 -11.733   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    9   11                                                       
CONECT    6   10   12                                                       
CONECT    7    3    9   13                                                  
CONECT    8    4   10   14                                                  
CONECT    9    5    7   13                                                  
CONECT   10    6    8   14                                                  
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    7    9                                                       
CONECT   14    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0039606 (Repandiol)

COMPND    HMDB0039606
HETATM    1  O1  UNL     1      -5.159   0.049  -1.313  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.321   0.182  -0.190  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.061  -1.167   0.441  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.430  -2.134  -0.389  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.768  -1.620   0.863  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.540  -0.895   0.571  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.515  -0.286   0.305  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.660   0.436  -0.016  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.652   1.070  -0.297  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.849   1.862  -0.645  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.592   1.214  -1.777  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.138   1.328  -0.413  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.403  -0.011   0.240  1.00  0.00           C  
HETATM   14  O4  UNL     1       5.340  -0.665  -0.593  1.00  0.00           O  
HETATM   15  H1  UNL     1      -6.087   0.316  -1.120  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.898   0.777   0.547  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.412   0.685  -0.532  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.960  -1.584   0.949  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.678  -2.419   1.598  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.710   2.942  -0.808  1.00  0.00           H  
HETATM   21  H7  UNL     1       5.040   1.973  -0.472  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.508  -0.606   0.415  1.00  0.00           H  
HETATM   23  H9  UNL     1       4.931   0.129   1.204  1.00  0.00           H  
HETATM   24  H10 UNL     1       5.007  -1.574  -0.717  1.00  0.00           H  
CONECT    1    2   15
CONECT    2    3   16   17
CONECT    3    4    5   18
CONECT    4    5
CONECT    5    6   19
CONECT    6    7    7    7
CONECT    7    8
CONECT    8    9    9    9
CONECT    9   10
CONECT   10   11   12   20
CONECT   11   12
CONECT   12   13   21
CONECT   13   14   22   23
CONECT   14   24
END
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SMILES for HMDB0039606 (Repandiol)

OCC1OC1C#CC#CC1OC1CO
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INCHI for HMDB0039606 (Repandiol)

InChI=1S/C10H10O4/c11-5-9-7(13-9)3-1-2-4-8-10(6-12)14-8/h7-12H,5-6H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,3,8,9-Diepoxy-4,6-decadiyne-1,10-diolHMDB, MeSH
RepandiolMeSH
Chemical FormulaC10H10O4
Average Molecular Weight194.184
Monoisotopic Molecular Weight194.057908808
IUPAC Name(3-{4-[3-(hydroxymethyl)oxiran-2-yl]buta-1,3-diyn-1-yl}oxiran-2-yl)methanol
Traditional Name(3-{4-[3-(hydroxymethyl)oxiran-2-yl]buta-1,3-diyn-1-yl}oxiran-2-yl)methanol
CAS Registry Number147921-90-2
SMILES
OCC1OC1C#CC#CC1OC1CO
InChI Identifier
InChI=1S/C10H10O4/c11-5-9-7(13-9)3-1-2-4-8-10(6-12)14-8/h7-12H,5-6H2
InChI KeyBQWDCZPSFPXRCB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassEpoxides
Sub ClassNot Available
Direct ParentEpoxides
Alternative Parents
Substituents
  • Oxacycle
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Point168 - 169 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility17530 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB019232
KNApSAcK IDC00057084
Chemspider ID112972
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound127295
PDB IDNot Available
ChEBI ID166496
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1878741
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.. .