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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:00:07 UTC

Update Date

2022-03-07 02:56:36 UTC

HMDB ID

HMDB0040459

Secondary Accession Numbers

HMDB40459

Metabolite Identification

Common Name

Ethylene brassylate

Description

Ethylene brassylate belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Ethylene brassylate is a sweet, ambrette, and floral tasting compound. Based on a literature review very few articles have been published on Ethylene brassylate.

Structure

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

HMDB0040459
     RDKit          3D
Ethylene brassylate
 45 45  0  0  0  0  0  0  0  0999 V2000
   -4.5794    1.0670    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    1.3039    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    0.9626   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176   -0.2375   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710   -1.0833    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -2.3827   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483   -2.8442    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -2.8722   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -1.4563   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -1.3656   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   -0.5805    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    0.7353    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    1.5247   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712    2.8501    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    3.7239    0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    3.1948    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    2.3323    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    2.8176    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    1.8502    1.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    0.7472   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    1.8824   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    0.1282   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -0.8972   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939   -1.2516    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267   -0.5892    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -3.1672   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -2.3339   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -2.0879    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -3.8128    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -3.3260    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -3.4538   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -1.1564   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   -0.7828    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574   -0.9022   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626   -2.3867   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -1.1782    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -0.4358    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    1.3470    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912    0.6613    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    1.0636   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    1.6955   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    2.4628   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    1.2983    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    3.7243    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    3.2115    1.8923 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
M  END


  Mrv0541 05061311512D          

 19 19  0  0  0  0            999 V2000
    4.0805   -2.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058   -1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013   -0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -1.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575   -1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6692    0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050    2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344    1.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    0.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    0.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    1.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652    0.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 18 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040459

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCCCCCCCCCCC(=O)OCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2

> <INCHI_KEY>
XRHCAGNSDHCHFJ-UHFFFAOYSA-N

> <FORMULA>
C15H26O4

> <MOLECULAR_WEIGHT>
270.3645

> <EXACT_MASS>
270.18310932

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.902765829347352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dioxacycloheptadecane-5,17-dione

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.722898186333334

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.736794489374177

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
72.5152

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dioxacycloheptadecane-5,17-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040459
     RDKit          3D
Ethylene brassylate
 45 45  0  0  0  0  0  0  0  0999 V2000
   -4.5794    1.0670    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    1.3039    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    0.9626   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176   -0.2375   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710   -1.0833    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -2.3827   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483   -2.8442    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -2.8722   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -1.4563   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -1.3656   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   -0.5805    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    0.7353    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    1.5247   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712    2.8501    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    3.7239    0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    3.1948    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    2.3323    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    2.8176    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    1.8502    1.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    0.7472   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    1.8824   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    0.1282   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -0.8972   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939   -1.2516    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267   -0.5892    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -3.1672   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -2.3339   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -2.0879    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -3.8128    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -3.3260    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -3.4538   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -1.1564   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   -0.7828    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574   -0.9022   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626   -2.3867   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -1.1782    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -0.4358    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    1.3470    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912    0.6613    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    1.0636   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    1.6955   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    2.4628   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    1.2983    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    3.7243    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    3.2115    1.8923 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 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       7.617  -4.458   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.664  -2.919   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.138  -4.889   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.776  -1.652   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.272  -3.616   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.345  -0.173   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.654  -3.144   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.849   0.193   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.223  -1.666   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.418   1.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.727  -1.299   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.996   3.882   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.931   2.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.923   2.037   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.297   0.179   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.857   0.925   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.199   0.545   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.492   3.516   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.362   1.291   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   14                                                       
CONECT   11    9   15                                                       
CONECT   12   13   18                                                       
CONECT   13   12   19                                                       
CONECT   14   10   16   18                                                  
CONECT   15   11   17   19                                                  
CONECT   16   14                                                            
CONECT   17   15                                                            
CONECT   18   12   14                                                       
CONECT   19   13   15                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0040459
HETATM    1  O1  UNL     1      -4.579   1.067   1.204  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.480   1.304   0.625  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.383   0.963  -0.803  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.518  -0.238  -1.072  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.271  -1.083   0.141  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.624  -2.383  -0.307  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.548  -2.844   0.622  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.823  -2.872  -0.038  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.278  -1.456  -0.338  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.743  -1.366  -0.610  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.512  -0.581   0.403  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.905   0.735   0.760  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.431   1.525  -0.420  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.971   2.850   0.059  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.854   3.724   0.283  1.00  0.00           O  
HETATM   16  O3  UNL     1       0.665   3.195   0.275  1.00  0.00           O  
HETATM   17  C14 UNL     1      -0.436   2.332   0.066  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.545   2.818   0.947  1.00  0.00           C  
HETATM   19  O4  UNL     1      -2.458   1.850   1.329  1.00  0.00           O  
HETATM   20  H1  UNL     1      -4.380   0.747  -1.260  1.00  0.00           H  
HETATM   21  H2  UNL     1      -3.023   1.882  -1.343  1.00  0.00           H  
HETATM   22  H3  UNL     1      -1.543   0.128  -1.458  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.946  -0.897  -1.856  1.00  0.00           H  
HETATM   24  H5  UNL     1      -3.194  -1.252   0.726  1.00  0.00           H  
HETATM   25  H6  UNL     1      -1.527  -0.589   0.817  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.437  -3.167  -0.301  1.00  0.00           H  
HETATM   27  H8  UNL     1      -1.261  -2.334  -1.354  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.454  -2.088   1.455  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.761  -3.813   1.119  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.537  -3.326   0.663  1.00  0.00           H  
HETATM   31  H12 UNL     1       0.841  -3.454  -0.963  1.00  0.00           H  
HETATM   32  H13 UNL     1       0.741  -1.156  -1.271  1.00  0.00           H  
HETATM   33  H14 UNL     1       1.047  -0.783   0.511  1.00  0.00           H  
HETATM   34  H15 UNL     1       2.957  -0.902  -1.612  1.00  0.00           H  
HETATM   35  H16 UNL     1       3.163  -2.387  -0.644  1.00  0.00           H  
HETATM   36  H17 UNL     1       3.610  -1.178   1.340  1.00  0.00           H  
HETATM   37  H18 UNL     1       4.542  -0.436   0.009  1.00  0.00           H  
HETATM   38  H19 UNL     1       3.716   1.347   1.250  1.00  0.00           H  
HETATM   39  H20 UNL     1       2.091   0.661   1.510  1.00  0.00           H  
HETATM   40  H21 UNL     1       1.596   1.064  -0.958  1.00  0.00           H  
HETATM   41  H22 UNL     1       3.252   1.695  -1.144  1.00  0.00           H  
HETATM   42  H23 UNL     1      -0.718   2.463  -1.014  1.00  0.00           H  
HETATM   43  H24 UNL     1      -0.124   1.298   0.286  1.00  0.00           H  
HETATM   44  H25 UNL     1      -1.998   3.724   0.475  1.00  0.00           H  
HETATM   45  H26 UNL     1      -1.067   3.211   1.892  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   40   41
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   42   43
CONECT   18   19   44   45
END

HMDB0040459
     RDKit          3D
Ethylene brassylate
 45 45  0  0  0  0  0  0  0  0999 V2000
   -4.5794    1.0670    1.2036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    1.3039    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3830    0.9626   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176   -0.2375   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710   -1.0833    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -2.3827   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483   -2.8442    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -2.8722   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -1.4563   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -1.3656   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118   -0.5805    0.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    0.7353    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    1.5247   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712    2.8501    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    3.7239    0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    3.1948    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    2.3323    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    2.8176    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    1.8502    1.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3796    0.7472   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    1.8824   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    0.1282   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -0.8972   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939   -1.2516    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267   -0.5892    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -3.1672   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -2.3339   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4544   -2.0879    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613   -3.8128    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -3.3260    0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -3.4538   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -1.1564   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   -0.7828    0.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9574   -0.9022   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626   -2.3867   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6101   -1.1782    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5415   -0.4358    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    1.3470    1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912    0.6613    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    1.0636   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    1.6955   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    2.4628   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    1.2983    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    3.7243    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    3.2115    1.8923 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethylene brassylic acid	Generator
Astratone	HMDB
Emeressence 1150	HMDB
Ethylene undecane dicarboxylate	HMDB
Musk T	HMDB
Tridecanedioic acid, cyclic ethylene ester	HMDB
1,4-Dioxacycloheptadecane-5,17-dione	MeSH, HMDB
Ethylene brassylate	MeSH

Chemical Formula

C₁₅H₂₆O₄

Average Molecular Weight

270.3645

Monoisotopic Molecular Weight

270.18310932

IUPAC Name

1,4-dioxacycloheptadecane-5,17-dione

Traditional Name

1,4-dioxacycloheptadecane-5,17-dione

CAS Registry Number

105-95-3

SMILES

O=C1CCCCCCCCCCCC(=O)OCCO1

InChI Identifier

InChI=1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2

InChI Key

XRHCAGNSDHCHFJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Dicarboxylic acid or derivatives
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	0 - 7 °C	Not Available
Boiling Point	138.00 to 142.00 °C. @ 1.00 mm Hg	The Good Scents Company Information System
Water Solubility	1.72 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.773 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	4.25	ALOGPS
logP	3.72	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	72.52 m³·mol⁻¹	ChemAxon
Polarizability	30.9 Å³	ChemAxon
Number of Rings	1	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]+	164.843	31661259
DarkChem	[M-H]-	162.021	31661259
DeepCCS	[M+H]+	164.717	30932474
DeepCCS	[M-H]-	160.698	30932474
DeepCCS	[M-2H]-	198.538	30932474
DeepCCS	[M+Na]+	174.203	30932474
AllCCS	[M+H]+	164.3	32859911
AllCCS	[M+H-H2O]+	160.5	32859911
AllCCS	[M+NH4]+	167.9	32859911
AllCCS	[M+Na]+	168.9	32859911
AllCCS	[M-H]-	171.5	32859911
AllCCS	[M+Na-2H]-	172.0	32859911
AllCCS	[M+HCOO]-	172.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethylene brassylate	O=C1CCCCCCCCCCCC(=O)OCCO1	2579.7	Standard polar	33892256
Ethylene brassylate	O=C1CCCCCCCCCCCC(=O)OCCO1	2102.4	Standard non polar	33892256
Ethylene brassylate	O=C1CCCCCCCCCCCC(=O)OCCO1	2072.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Ethylene brassylate EI-B (Non-derivatized)	splash10-053e-9200000000-1efb500eb93f7a32c43d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethylene brassylate EI-B (Non-derivatized)	splash10-052g-9100000000-c138c1e80c441c9c94e9	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethylene brassylate EI-B (Non-derivatized)	splash10-053e-9200000000-1efb500eb93f7a32c43d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Ethylene brassylate EI-B (Non-derivatized)	splash10-052g-9100000000-c138c1e80c441c9c94e9	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethylene brassylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0090000000-b9b0d832bcc1738596ac	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethylene brassylate 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 - Ethylene brassylate 10V, Positive-QTOF	splash10-00di-0090000000-2bf2fca4f6ac0db3d045	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylene brassylate 20V, Positive-QTOF	splash10-0kmi-1960000000-345ee6946c62097b6c82	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylene brassylate 40V, Positive-QTOF	splash10-0007-9710000000-84c1b8e2430198ec214f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylene brassylate 10V, Negative-QTOF	splash10-014i-0090000000-25c3e4adcfe33c21f4cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylene brassylate 20V, Negative-QTOF	splash10-066r-2940000000-af1b721105f471c8b26f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylene brassylate 40V, Negative-QTOF	splash10-0a5c-8940000000-1c2d719eef2fceccce3b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylene brassylate 10V, Positive-QTOF	splash10-00di-0090000000-c70978876d079a31d1b5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylene brassylate 20V, Positive-QTOF	splash10-00di-0090000000-fc73714bfd4ffa96b1d1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylene brassylate 40V, Positive-QTOF	splash10-0uk9-0090000000-17966e0a21efa4096ab5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylene brassylate 10V, Negative-QTOF	splash10-014i-0090000000-6c4b25156269cf2c72cd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylene brassylate 20V, Negative-QTOF	splash10-014i-0090000000-33ca59f4e4b8c8e9166c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylene brassylate 40V, Negative-QTOF	splash10-014i-0090000000-6519fb4dc351ab57fb3b	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

FDB020212

KNApSAcK ID

Not Available

Chemspider ID

54974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61014

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1002472

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 Ethylene brassylate (HMDB0040459)

MOL for HMDB0040459 (Ethylene brassylate)

3D MOL for HMDB0040459 (Ethylene brassylate)

3D SDF for HMDB0040459 (Ethylene brassylate)

3D-SDF for HMDB0040459 (Ethylene brassylate)

PDB for HMDB0040459 (Ethylene brassylate)

3D PDB for HMDB0040459 (Ethylene brassylate)

SMILES for HMDB0040459 (Ethylene brassylate)

INCHI for HMDB0040459 (Ethylene brassylate)

Structure for HMDB0040459 (Ethylene brassylate)

3D Structure for HMDB0040459 (Ethylene brassylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra