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Showing metabocard for 1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene (HMDB0062273)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-16 03:41:13 UTC
Update Date2022-03-07 03:17:52 UTC
HMDB IDHMDB0062273
Secondary Accession Numbers
  • HMDB62273
Metabolite Identification
Common Name1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene
Description1,2-dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. 1,2-dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062273 (1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene)

  Mrv1652303161704412D          

 13 15  0  0  0  0            999 V2000
    3.0092    2.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731    0.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979    1.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    2.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for HMDB0062273 (1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene)

HMDB0062273
     RDKit          3D
1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene
 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2187   -1.6863   -1.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -1.1583    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -0.4912    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -1.3210    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -0.8031    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    0.5284    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888    1.3423   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    0.8280   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323    1.6893   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108    2.2472    0.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    1.1399   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   -0.1270    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778   -0.6911    0.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510   -2.5958   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234   -1.9933    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -2.3664    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -1.4508    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752    0.9655    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780    2.3808   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    2.2937   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    1.3330   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    0.0330    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -0.0968   -0.2189 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12  2  1  0
  8  3  1  0
 11  9  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
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3D SDF for HMDB0062273 (1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene)

  Mrv1652303161704412D          

 13 15  0  0  0  0            999 V2000
    3.0092    2.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731    0.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340    0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -0.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866    1.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979    1.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    2.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062273

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C2OC2C2=CC=CC=C2C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O3/c11-7-5-3-1-2-4-6(5)9-10(13-9)8(7)12/h1-4,7-12H

> <INCHI_KEY>
XDSJRQRRQDAPNL-UHFFFAOYSA-N

> <FORMULA>
C10H10O3

> <MOLECULAR_WEIGHT>
178.187

> <EXACT_MASS>
178.062994182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.54769882690604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1aH,6H,7H,7aH-naphtho[1,2-b]oxirene-6,7-diol

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
0.2875891663333333

> <ALOGPS_LOGS>
-0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.324046609663764

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.833678760196516

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5323871374286178

> <JCHEM_POLAR_SURFACE_AREA>
52.989999999999995

> <JCHEM_REFRACTIVITY>
45.4761

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1aH,6H,7H,7aH-naphtho[1,2-b]oxirene-6,7-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0062273 (1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene)

HMDB0062273
     RDKit          3D
1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene
 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2187   -1.6863   -1.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -1.1583    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -0.4912    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088   -1.3210    0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751   -0.8031    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    0.5284    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888    1.3423   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    0.8280   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323    1.6893   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108    2.2472    0.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7992    1.1399   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   -0.1270    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778   -0.6911    0.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510   -2.5958   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234   -1.9933    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -2.3664    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -1.4508    0.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752    0.9655    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780    2.3808   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261    2.2937   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    1.3330   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    0.0330    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -0.0968   -0.2189 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
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12  2  1  0
  8  3  1  0
 11  9  1  0
  1 14  1  0
  2 15  1  0
  4 16  1  0
  5 17  1  0
  6 18  1  0
  7 19  1  0
  9 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0062273 (1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene)

HEADER    PROTEIN                                 16-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-17         0                                  
HETATM    1  O   UNK     0       5.617   4.303   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.699   3.066   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.311   1.653   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.923   0.240   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.393   0.417   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.864   0.593   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.946  -0.643   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.416  -0.467   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.196   0.947   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.722   2.183   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.252   2.007   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.169   3.243   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.558   4.656   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3    5                                                       
CONECT    5    4    3    6                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   30    0
END
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3D PDB for HMDB0062273 (1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene)

COMPND    HMDB0062273
HETATM    1  O1  UNL     1       1.219  -1.686  -1.139  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.890  -1.158   0.107  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.438  -0.491   0.105  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.509  -1.321   0.445  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.775  -0.803   0.475  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.974   0.528   0.169  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.889   1.342  -0.169  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.608   0.828  -0.201  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.532   1.689  -0.559  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.311   2.247   0.452  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.799   1.140  -0.258  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.915  -0.127   0.518  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.178  -0.691   0.354  1.00  0.00           O  
HETATM   14  H1  UNL     1       0.851  -2.596  -1.266  1.00  0.00           H  
HETATM   15  H2  UNL     1       0.923  -1.993   0.847  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.375  -2.366   0.688  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.617  -1.451   0.741  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.975   0.965   0.185  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.078   2.381  -0.403  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.426   2.294  -1.511  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.651   1.333  -0.974  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.788   0.033   1.613  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.756  -0.097  -0.219  1.00  0.00           H  
CONECT    1    2   14
CONECT    2    3   12   15
CONECT    3    4    4    8
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9
CONECT    9   10   11   20
CONECT   10   11
CONECT   11   12   21
CONECT   12   13   22
CONECT   13   23
END
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SMILES for HMDB0062273 (1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene)

OC1C2OC2C2=CC=CC=C2C1O
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INCHI for HMDB0062273 (1,2-Dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene)

InChI=1S/C10H10O3/c11-7-5-3-1-2-4-6(5)9-10(13-9)8(7)12/h1-4,7-12H
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H10O3
Average Molecular Weight178.187
Monoisotopic Molecular Weight178.062994182
IUPAC Name1aH,6H,7H,7aH-naphtho[1,2-b]oxirene-6,7-diol
Traditional Name1aH,6H,7H,7aH-naphtho[1,2-b]oxirene-6,7-diol
CAS Registry Number75947-54-5
SMILES
OC1C2OC2C2=CC=CC=C2C1O
InChI Identifier
InChI=1S/C10H10O3/c11-7-5-3-1-2-4-6(5)9-10(13-9)8(7)12/h1-4,7-12H
InChI KeyXDSJRQRRQDAPNL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
KingdomOrganic compounds
Super ClassBenzenoids
ClassTetralins
Sub ClassNot Available
Direct ParentTetralins
Alternative Parents
Substituents
  • Tetralin
  • Secondary alcohol
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility108 g/lALOGPS
LogP-0.24ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14784
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID34048
Food Biomarker OntologyNot Available
VMH IDM00244
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available