Showing metabocard for (1S,4S)-bornane-2,5-dione (MMDBc0054782)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-17 19:34:35 UTC
Update Date2025-10-07 16:08:41 UTC
Metabolite IDMMDBc0054782
Metabolite Identification
Common Name(1S,4S)-bornane-2,5-dione
Description(1S,4S)-bornane-2,5-dione is a bicyclic ketone belonging to the class of diones. There is little literature available on this metabolite, indicating a gap in research regarding its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007faddc826978>


  Mrv1652306172221342D          

 13 14  0  0  1  0            999 V2000
    0.2085    0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.9543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9195    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.6957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6340    0.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -0.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    1.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  1  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
  6 13  1  1  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007faddc826978>

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3D SDF for #<Metabolite:0x00007faddc826978>

  Mrv1652306172221342D          

 13 14  0  0  1  0            999 V2000
    0.2085    0.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9195   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.9543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9195    0.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -0.6957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6340    0.9543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -0.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    1.7793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  1  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
  6 13  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054782

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CC(=O)[C@@](C)(CC1=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m1/s1

> <INCHI_KEY>
UDIUFGIXIGLRSM-LHLIQPBNSA-N

> <FORMULA>
C10H14O2

> <MOLECULAR_WEIGHT>
166.22

> <EXACT_MASS>
166.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.901257290843354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione

> <JCHEM_LOGP>
1.6297350466666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.11874239510171

> <JCHEM_PKA_STRONGEST_BASIC>
-7.173168942556986

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
45.1593

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-bornane-2,5-dione

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007faddc826978>
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PDB for #<Metabolite:0x00007faddc826978>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       0.389   0.683   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.389  -0.201   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.249  -2.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.916   1.011   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.583  -0.529   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.249   1.781   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.583   1.011   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.916  -0.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.864   0.241   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.249  -1.299   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.917   1.781   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.418  -1.299   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       2.249   3.321   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    6    8                                                       
CONECT    5    7   10                                                       
CONECT    6    4    7    9   13                                             
CONECT    7    5    6   11                                                  
CONECT    8    4   10   12                                                  
CONECT    9    1    2    6   10                                             
CONECT   10    3    5    8    9                                             
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    6                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for #<Metabolite:0x00007faddc826978>
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SMILES for #<Metabolite:0x00007faddc826978>
[H][C@@]12CC(=O)[C@@](C)(CC1=O)C2(C)C
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INCHI for #<Metabolite:0x00007faddc826978>
InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m1/s1
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Synonyms
ValueSource
(1S,4S)-Bornane-2,5-dioneChEBI
Molecular FormulaC10H14O2
Average Mass166.22
Monoisotopic Mass166.099379691
IUPAC Name(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-dione
Traditional Name(1S)-bornane-2,5-dione
CAS Registry NumberNot Available
SMILES
[H][C@@]12CC(=O)[C@@](C)(CC1=O)C2(C)C
InChI Identifier
InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m1/s1
InChI KeyUDIUFGIXIGLRSM-LHLIQPBNSA-N