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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:00:34 UTC

Update Date

2022-03-07 02:55:05 UTC

HMDB ID

HMDB0036831

Secondary Accession Numbers

HMDB36831

Metabolite Identification

Common Name

Ambronide

Description

Ambronide belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Ambronide is a sweet, ambergris, and dry tasting compound. Based on a literature review very few articles have been published on Ambronide.

Structure

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

HMDB0036831
     RDKit          3D
Ambronide
 45 47  0  0  0  0  0  0  0  0999 V2000
    2.6752    1.4676    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    0.4053   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    0.9046   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671   -0.9299   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.0735    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -1.8704    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.5520    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -0.3934    2.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938    0.4925   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651    1.8550    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    1.9789   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017    0.6870   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    0.2459   -1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    0.6592    0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -0.7039    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596   -1.4758    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -0.3154    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    1.4343    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    1.4466    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874    2.4535    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    0.8076   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654    0.2180   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    1.9580   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -0.8369    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -1.2268   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   -2.9780   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -2.4802    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -1.9153   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -2.6644    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    0.6094    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   -0.7303    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -1.0954    2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    0.2531   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    2.5674   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    2.1977    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861    2.7189   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    2.4096    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   -0.7599   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    0.2387   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    1.0417   -2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172   -0.9957   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517   -0.8922    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -2.1179    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551   -2.1033   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    0.0603    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9  2  1  0
 17 12  1  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
M  END

  Mrv0541 05061309222D          

 17 19  0  0  0  0            999 V2000
    5.5018    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672    1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    1.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036831

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(C)(C)CCCC3(C)C1CCO2

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3

> <INCHI_KEY>
YPZUZOLGGMJZJO-UHFFFAOYSA-N

> <FORMULA>
C16H28O

> <MOLECULAR_WEIGHT>
236.3929

> <EXACT_MASS>
236.214015518

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.019307525578558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3a,6,6,9a-tetramethyl-dodecahydronaphtho[2,1-b]furan

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.982399534666666

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.166462441799293

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
71.4007

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ambroxan

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036831
     RDKit          3D
Ambronide
 45 47  0  0  0  0  0  0  0  0999 V2000
    2.6752    1.4676    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    0.4053   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    0.9046   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671   -0.9299   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.0735    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -1.8704    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.5520    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -0.3934    2.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938    0.4925   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651    1.8550    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    1.9789   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017    0.6870   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    0.2459   -1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    0.6592    0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -0.7039    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596   -1.4758    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -0.3154    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    1.4343    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    1.4466    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874    2.4535    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    0.8076   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654    0.2180   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    1.9580   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -0.8369    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -1.2268   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   -2.9780   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -2.4802    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -1.9153   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -2.6644    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    0.6094    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   -0.7303    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -1.0954    2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    0.2531   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    2.5674   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    2.1977    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861    2.7189   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    2.4096    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   -0.7599   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    0.2387   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    1.0417   -2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172   -0.9957   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517   -0.8922    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -2.1179    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551   -2.1033   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    0.0603    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9  2  1  0
 17 12  1  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  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      10.270   2.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.525   3.635   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.845  -0.635   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.279   3.200   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.923  -0.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.490   3.388   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.039  -0.502   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.651   0.818   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.384  -0.587   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   3.340   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.614   0.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.301   2.079   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.034   0.674   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.840   2.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.573   0.722   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.222   1.983   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.727   1.616   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5    8    9                                                       
CONECT    6   10   12                                                       
CONECT    7   11   13                                                       
CONECT    8    5   14                                                       
CONECT    9    5   15                                                       
CONECT   10    6   16                                                       
CONECT   11    7   17                                                       
CONECT   12    6   14   15                                                  
CONECT   13    7   15   16                                                  
CONECT   14    1    2    8   12                                             
CONECT   15    3    9   12   13                                             
CONECT   16    4   10   13   17                                             
CONECT   17   11   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0036831
HETATM    1  C1  UNL     1       2.675   1.468   0.699  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.064   0.405  -0.231  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.546   0.905  -1.614  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.667  -0.930  -0.025  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.786  -2.074   0.244  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.317  -1.870   0.048  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.115  -0.552   0.624  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.401  -0.393   2.061  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.594   0.493  -0.229  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.065   1.855   0.099  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.419   1.979  -0.124  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.102   0.687  -0.367  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.175   0.246  -1.778  1.00  0.00           C  
HETATM   14  O1  UNL     1      -3.438   0.659   0.115  1.00  0.00           O  
HETATM   15  C14 UNL     1      -3.758  -0.704   0.038  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.460  -1.476   0.324  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.554  -0.315   0.620  1.00  0.00           C  
HETATM   18  H1  UNL     1       3.776   1.434   0.651  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.276   1.447   1.703  1.00  0.00           H  
HETATM   20  H3  UNL     1       2.387   2.453   0.235  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.653   0.808  -1.628  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.065   0.218  -2.341  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.276   1.958  -1.755  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.386  -0.837   0.847  1.00  0.00           H  
HETATM   25  H8  UNL     1       3.369  -1.227  -0.865  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.046  -2.978  -0.390  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.912  -2.480   1.293  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.049  -1.915  -1.003  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.228  -2.664   0.615  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.150   0.609   2.424  1.00  0.00           H  
HETATM   31  H14 UNL     1       1.415  -0.730   2.203  1.00  0.00           H  
HETATM   32  H15 UNL     1      -0.253  -1.095   2.660  1.00  0.00           H  
HETATM   33  H16 UNL     1       0.253   0.253  -1.280  1.00  0.00           H  
HETATM   34  H17 UNL     1       0.546   2.567  -0.634  1.00  0.00           H  
HETATM   35  H18 UNL     1       0.390   2.198   1.099  1.00  0.00           H  
HETATM   36  H19 UNL     1      -1.686   2.719  -0.906  1.00  0.00           H  
HETATM   37  H20 UNL     1      -1.839   2.410   0.833  1.00  0.00           H  
HETATM   38  H21 UNL     1      -1.796  -0.760  -1.997  1.00  0.00           H  
HETATM   39  H22 UNL     1      -3.232   0.239  -2.192  1.00  0.00           H  
HETATM   40  H23 UNL     1      -1.692   1.042  -2.424  1.00  0.00           H  
HETATM   41  H24 UNL     1      -4.217  -0.996  -0.903  1.00  0.00           H  
HETATM   42  H25 UNL     1      -4.452  -0.892   0.904  1.00  0.00           H  
HETATM   43  H26 UNL     1      -2.579  -2.118   1.221  1.00  0.00           H  
HETATM   44  H27 UNL     1      -2.155  -2.103  -0.505  1.00  0.00           H  
HETATM   45  H28 UNL     1      -1.914   0.060   1.629  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4    9
CONECT    3   21   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8    9   17
CONECT    8   30   31   32
CONECT    9   10   33
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13   14   17
CONECT   13   38   39   40
CONECT   14   15
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   45
END

HMDB0036831
     RDKit          3D
Ambronide
 45 47  0  0  0  0  0  0  0  0999 V2000
    2.6752    1.4676    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    0.4053   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    0.9046   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6671   -0.9299   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -2.0735    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -1.8704    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.5520    0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -0.3934    2.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938    0.4925   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651    1.8550    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    1.9789   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017    0.6870   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    0.2459   -1.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377    0.6592    0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -0.7039    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596   -1.4758    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537   -0.3154    0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    1.4343    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    1.4466    1.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874    2.4535    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    0.8076   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654    0.2180   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763    1.9580   -1.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -0.8369    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3689   -1.2268   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   -2.9780   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -2.4802    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492   -1.9153   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -2.6644    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    0.6094    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   -0.7303    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -1.0954    2.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2525    0.2531   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    2.5674   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900    2.1977    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861    2.7189   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    2.4096    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7960   -0.7599   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    0.2387   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    1.0417   -2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2172   -0.9957   -0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517   -0.8922    0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -2.1179    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551   -2.1033   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    0.0603    1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9  2  1  0
 17 12  1  0
 17  7  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3a,6,6,9a-tetramethyldodecahydronaphtho[2,1-b]Furan	HMDB
3a,6,6,9a-tetramethylperhydronaphtho[2,1-b]Furan	HMDB
Amberlyn	HMDB
Ambrox	HMDB, MeSH
Ambroxan	HMDB
Bicyclofarnesyl epoxide	HMDB
FEMA 3471	HMDB
N-Epoxide	HMDB
Cetalox	MeSH, HMDB

Chemical Formula

C₁₆H₂₈O

Average Molecular Weight

236.3929

Monoisotopic Molecular Weight

236.214015518

IUPAC Name

3a,6,6,9a-tetramethyl-dodecahydronaphtho[2,1-b]furan

Traditional Name

ambroxan

CAS Registry Number

6790-58-5

SMILES

CC12CCC3C(C)(C)CCCC3(C)C1CCO2

InChI Identifier

InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3

InChI Key

YPZUZOLGGMJZJO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Tetrahydrofuran
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0036831)

Exogenous

Food

Food (HMDB: HMDB0036831)

Exogenous (HMDB: HMDB0036831)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0036831)

Role

Biological role

Energy source (HMDB: HMDB0036831)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036831)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036831)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	75 - 76 °C	Not Available
Boiling Point	120.00 to 121.00 °C. @ 1.40 mm Hg	The Good Scents Company Information System
Water Solubility	2.44 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.411 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00035 g/L	ALOGPS
logP	4.25	ALOGPS
logP	3.98	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	71.4 m³·mol⁻¹	ChemAxon
Polarizability	29.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	157.854	31661259
DarkChem	[M-H]-	149.669	31661259
DeepCCS	[M-2H]-	190.386	30932474
DeepCCS	[M+Na]+	165.717	30932474
AllCCS	[M+H]+	156.4	32859911
AllCCS	[M+H-H2O]+	152.8	32859911
AllCCS	[M+NH4]+	159.8	32859911
AllCCS	[M+Na]+	160.8	32859911
AllCCS	[M-H]-	166.2	32859911
AllCCS	[M+Na-2H]-	166.6	32859911
AllCCS	[M+HCOO]-	167.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ambronide	CC12CCC3C(C)(C)CCCC3(C)C1CCO2	2188.9	Standard polar	33892256
Ambronide	CC12CCC3C(C)(C)CCCC3(C)C1CCO2	1695.4	Standard non polar	33892256
Ambronide	CC12CCC3C(C)(C)CCCC3(C)C1CCO2	1755.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ambronide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0abc-1980000000-961f423746f16e1a8487	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ambronide 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 - Ambronide 10V, Positive-QTOF	splash10-000i-0190000000-66e290a225001c3370dd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambronide 20V, Positive-QTOF	splash10-000i-4890000000-577b9c7413ce23d6ea90	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambronide 40V, Positive-QTOF	splash10-01c3-9210000000-09d649f017abd6551ef9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambronide 10V, Negative-QTOF	splash10-000i-0090000000-c1a07e4be64bd8b64bf8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambronide 20V, Negative-QTOF	splash10-000i-1090000000-fd46334f560f5bcbef9d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambronide 40V, Negative-QTOF	splash10-0pvr-3590000000-b9902237dac421473c9e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambronide 10V, Negative-QTOF	splash10-000i-0090000000-48ed6ce5150f09d5abc8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambronide 20V, Negative-QTOF	splash10-000i-0090000000-48ed6ce5150f09d5abc8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambronide 40V, Negative-QTOF	splash10-000i-0090000000-3211ff002bde01694a68	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambronide 10V, Positive-QTOF	splash10-000i-0090000000-005afc50d1e2d5e8dfd2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambronide 20V, Positive-QTOF	splash10-00e9-4930000000-37b921c89ece8af99486	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ambronide 40V, Positive-QTOF	splash10-001i-9100000000-8f77859e80199997d61b	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB015782

KNApSAcK ID

C00048319

Chemspider ID

96437

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

107166

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1016071

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 Ambronide (HMDB0036831)

MOL for HMDB0036831 (Ambronide)

3D MOL for HMDB0036831 (Ambronide)

3D SDF for HMDB0036831 (Ambronide)

3D-SDF for HMDB0036831 (Ambronide)

PDB for HMDB0036831 (Ambronide)

3D PDB for HMDB0036831 (Ambronide)

SMILES for HMDB0036831 (Ambronide)

INCHI for HMDB0036831 (Ambronide)

Structure for HMDB0036831 (Ambronide)

3D Structure for HMDB0036831 (Ambronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra