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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:52 UTC

Update Date

2022-03-07 02:52:49 UTC

HMDB ID

HMDB0031086

Secondary Accession Numbers

HMDB31086

Metabolite Identification

Common Name

(Z)-7-Hexadecen-1,16-olide

Description

(Z)-7-Hexadecen-1,16-olide, also known as ambrettolid or (Z)-oxacycloheptadec-8-en-2-one, 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. Based on a literature review very few articles have been published on (Z)-7-Hexadecen-1,16-olide.

Structure

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

HMDB0031086
     RDKit          3D
(Z)-7-Hexadecen-1,16-olide
 46 46  0  0  0  0  0  0  0  0999 V2000
    1.5102    3.4027   -2.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    3.2797   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    2.6349   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    1.1217   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    0.4128    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   -0.8970    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520   -1.5885    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -2.9736    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013   -3.6163    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -2.9236   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920   -2.3814    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -1.9683   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -0.6071   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.5050    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    1.1745    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    2.5995    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    3.1681    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    3.7371   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    2.9531   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    2.8654    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    0.9078   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    0.9484   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.0827    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451    0.3493   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -0.8330    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820   -1.5812    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.9982    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -1.5658   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -3.4363    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -4.6443    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488   -2.1729   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -3.6944   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -3.2639    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -1.6331    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -2.6986   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513   -2.0015    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286   -0.4619   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -0.5871   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    1.2306   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560    0.0059    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    0.6765    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    1.2771    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    3.1678    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    2.5912   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    4.0045    1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.4315    1.1916 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
M  END


  Mrv0541 12021206362D          

 18 18  0  0  0  0            999 V2000
    4.7732  -10.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587  -10.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732  -12.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877  -11.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4877  -10.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587  -13.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732  -12.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587  -14.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7732   -9.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443  -14.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443  -10.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298  -10.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298  -11.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154  -12.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9154  -12.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104  -13.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229  -14.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298  -14.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  7  3  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
  1  9  2  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031086

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCCCC\C=C/CCCCCCCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2/b4-2-

> <INCHI_KEY>
NVIPUOMWGQAOIT-RQOWECAXSA-N

> <FORMULA>
C16H28O2

> <MOLECULAR_WEIGHT>
252.3923

> <EXACT_MASS>
252.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.788737908995447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8Z)-1-oxacycloheptadec-8-en-2-one

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
5.122453629

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032727888409531

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
76.6367

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8Z)-1-oxacycloheptadec-8-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031086
     RDKit          3D
(Z)-7-Hexadecen-1,16-olide
 46 46  0  0  0  0  0  0  0  0999 V2000
    1.5102    3.4027   -2.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    3.2797   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    2.6349   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    1.1217   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    0.4128    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   -0.8970    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520   -1.5885    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -2.9736    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013   -3.6163    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -2.9236   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920   -2.3814    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -1.9683   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -0.6071   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.5050    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    1.1745    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    2.5995    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    3.1681    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    3.7371   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    2.9531   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    2.8654    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    0.9078   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    0.9484   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.0827    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451    0.3493   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -0.8330    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820   -1.5812    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.9982    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -1.5658   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -3.4363    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -4.6443    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488   -2.1729   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -3.6944   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -3.2639    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -1.6331    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -2.6986   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513   -2.0015    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286   -0.4619   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -0.5871   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    1.2306   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560    0.0059    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    0.6765    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    1.2771    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    3.1678    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    2.5912   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    4.0045    1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.4315    1.1916 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
M  END

HEADER    PROTEIN                                 02-DEC-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-DEC-12         0                                  
HETATM    1  C   UNK     0       8.910 -19.470   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.576 -20.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.910 -22.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.244 -21.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.244 -20.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.576 -24.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.910 -24.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.576 -26.400   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.910 -17.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.243 -27.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.243 -19.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.909 -20.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.909 -21.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.575 -22.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.575 -24.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.633 -25.387   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.403 -26.720   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.909 -26.400   0.000  0.00  0.00           C+0
CONECT    1    2    5    9                                                  
CONECT    2    1   11                                                       
CONECT    3    4    7                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    7    8                                                       
CONECT    7    3    6                                                       
CONECT    8    6   10                                                       
CONECT    9    1                                                            
CONECT   10    8   18                                                       
CONECT   11    2   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   16   14                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   10                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0031086
HETATM    1  O1  UNL     1       1.510   3.403  -2.305  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.379   3.280  -1.045  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.512   2.635  -0.333  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.308   1.122  -0.508  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.243   0.413   0.396  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.785  -0.897   0.910  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.752  -1.588   0.083  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.630  -2.974   0.530  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.501  -3.616   0.282  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.568  -2.924  -0.422  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.592  -2.381   0.563  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.841  -1.968  -0.164  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.720  -0.607  -0.812  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.119   0.505   0.143  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.936   1.174   0.764  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.798   2.600   0.227  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.451   3.168   0.607  1.00  0.00           C  
HETATM   18  O2  UNL     1       0.240   3.737  -0.462  1.00  0.00           O  
HETATM   19  H1  UNL     1       3.482   2.953  -0.774  1.00  0.00           H  
HETATM   20  H2  UNL     1       2.472   2.865   0.746  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.617   0.908  -1.566  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.245   0.948  -0.338  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.428   1.083   1.286  1.00  0.00           H  
HETATM   24  H6  UNL     1       4.245   0.349  -0.107  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.441  -0.833   1.982  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.682  -1.581   0.949  1.00  0.00           H  
HETATM   27  H9  UNL     1       0.825  -0.998   0.107  1.00  0.00           H  
HETATM   28  H10 UNL     1       2.111  -1.566  -0.984  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.470  -3.436   1.053  1.00  0.00           H  
HETATM   30  H12 UNL     1       0.353  -4.644   0.591  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.249  -2.173  -1.161  1.00  0.00           H  
HETATM   32  H14 UNL     1      -1.133  -3.694  -1.027  1.00  0.00           H  
HETATM   33  H15 UNL     1      -1.882  -3.264   1.204  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.190  -1.633   1.243  1.00  0.00           H  
HETATM   35  H17 UNL     1      -3.011  -2.699  -0.985  1.00  0.00           H  
HETATM   36  H18 UNL     1      -3.751  -2.002   0.467  1.00  0.00           H  
HETATM   37  H19 UNL     1      -1.729  -0.462  -1.251  1.00  0.00           H  
HETATM   38  H20 UNL     1      -3.467  -0.587  -1.653  1.00  0.00           H  
HETATM   39  H21 UNL     1      -3.810   1.231  -0.351  1.00  0.00           H  
HETATM   40  H22 UNL     1      -3.756   0.006   0.929  1.00  0.00           H  
HETATM   41  H23 UNL     1      -0.974   0.676   0.543  1.00  0.00           H  
HETATM   42  H24 UNL     1      -2.127   1.277   1.850  1.00  0.00           H  
HETATM   43  H25 UNL     1      -2.645   3.168   0.661  1.00  0.00           H  
HETATM   44  H26 UNL     1      -1.961   2.591  -0.869  1.00  0.00           H  
HETATM   45  H27 UNL     1      -0.663   4.005   1.336  1.00  0.00           H  
HETATM   46  H28 UNL     1       0.140   2.432   1.192  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9    9   29
CONECT    9   10   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   45   46
END

HMDB0031086
     RDKit          3D
(Z)-7-Hexadecen-1,16-olide
 46 46  0  0  0  0  0  0  0  0999 V2000
    1.5102    3.4027   -2.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    3.2797   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    2.6349   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080    1.1217   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    0.4128    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   -0.8970    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520   -1.5885    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -2.9736    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013   -3.6163    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -2.9236   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920   -2.3814    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8410   -1.9683   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -0.6071   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.5050    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    1.1745    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    2.5995    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514    3.1681    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    3.7371   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    2.9531   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718    2.8654    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    0.9078   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    0.9484   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.0827    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2451    0.3493   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -0.8330    1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820   -1.5812    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.9982    0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -1.5658   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -3.4363    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -4.6443    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488   -2.1729   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -3.6944   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -3.2639    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -1.6331    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -2.6986   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513   -2.0015    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286   -0.4619   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666   -0.5871   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8101    1.2306   -0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560    0.0059    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    0.6765    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    1.2771    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    3.1678    0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    2.5912   -0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627    4.0045    1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.4315    1.1916 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(8Z)-Oxacycloheptadec-8-en-2-one	HMDB
(Z)-7-Hexadecen-16-olide	HMDB
(Z)-Oxacycloheptadec-8-en-2-one	HMDB
16-Hydroxy-7-hexadecenoic acid lactone	HMDB
Ambrettolid	HMDB
Ambrettolide	HMDB
FEMA 2758	HMDB
Hexadec-7-en-16-olide	HMDB
Musk ambrette, natural	HMDB
Musk natural	HMDB
Natural musk ambrette	HMDB
Omega-6-hexadecenlactone	HMDB

Chemical Formula

C₁₆H₂₈O₂

Average Molecular Weight

252.3923

Monoisotopic Molecular Weight

252.20893014

IUPAC Name

(8Z)-1-oxacycloheptadec-8-en-2-one

Traditional Name

(8Z)-1-oxacycloheptadec-8-en-2-one

CAS Registry Number

123-69-3

SMILES

O=C1CCCCC\C=C/CCCCCCCCO1

InChI Identifier

InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2/b4-2-

InChI Key

NVIPUOMWGQAOIT-RQOWECAXSA-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
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
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

Cell membrane (HMDB: HMDB0031086)

Cellular substructure

Membrane (HMDB: HMDB0031086)

Source

Endogenous

Endogenous (HMDB: HMDB0031086)

Exogenous

Food

Food (HMDB: HMDB0031086)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	398.00 to 399.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.59 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.516 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00047 g/L	ALOGPS
logP	5.87	ALOGPS
logP	5.12	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	76.64 m³·mol⁻¹	ChemAxon
Polarizability	30.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	164.473	31661259
DarkChem	[M-H]-	162.085	31661259
DeepCCS	[M+H]+	168.692	30932474
DeepCCS	[M-H]-	165.992	30932474
DeepCCS	[M-2H]-	201.554	30932474
DeepCCS	[M+Na]+	176.575	30932474
AllCCS	[M+H]+	162.9	32859911
AllCCS	[M+H-H2O]+	158.9	32859911
AllCCS	[M+NH4]+	166.6	32859911
AllCCS	[M+Na]+	167.6	32859911
AllCCS	[M-H]-	173.4	32859911
AllCCS	[M+Na-2H]-	174.3	32859911
AllCCS	[M+HCOO]-	175.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-7-Hexadecen-1,16-olide	O=C1CCCCC\C=C/CCCCCCCCO1	2325.8	Standard polar	33892256
(Z)-7-Hexadecen-1,16-olide	O=C1CCCCC\C=C/CCCCCCCCO1	1899.1	Standard non polar	33892256
(Z)-7-Hexadecen-1,16-olide	O=C1CCCCC\C=C/CCCCCCCCO1	1972.1	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 - (Z)-7-Hexadecen-1,16-olide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0090000000-3c4a64087ec7250cbc58	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-7-Hexadecen-1,16-olide 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 - (Z)-7-Hexadecen-1,16-olide 10V, Positive-QTOF	splash10-0udi-0290000000-925f51dc4589f329d26d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-Hexadecen-1,16-olide 20V, Positive-QTOF	splash10-0pbi-0940000000-3e8b73d798affcc212a6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-Hexadecen-1,16-olide 40V, Positive-QTOF	splash10-0a4m-3910000000-ac81e801ab36afcfc5df	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-Hexadecen-1,16-olide 10V, Negative-QTOF	splash10-0udi-0090000000-fa11ddeea0ed455b8065	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-Hexadecen-1,16-olide 20V, Negative-QTOF	splash10-0udi-2970000000-5877a552a2ee76b15dd7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-Hexadecen-1,16-olide 40V, Negative-QTOF	splash10-0a4l-9540000000-13f74f2784a4c3814778	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-Hexadecen-1,16-olide 10V, Negative-QTOF	splash10-0udi-0090000000-5ed1a013d15c48332870	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-Hexadecen-1,16-olide 20V, Negative-QTOF	splash10-0udi-0090000000-5ed1a013d15c48332870	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-Hexadecen-1,16-olide 40V, Negative-QTOF	splash10-0002-0090000000-9bec5f03ba7bdc3112a7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-Hexadecen-1,16-olide 10V, Positive-QTOF	splash10-0udi-0090000000-1be5c133c8a361b200f2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-Hexadecen-1,16-olide 20V, Positive-QTOF	splash10-0udr-0090000000-8d70b8dbb5b98c8b2e8d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-7-Hexadecen-1,16-olide 40V, Positive-QTOF	splash10-0019-0090000000-4b967a96a4e91e841a62	2021-09-23	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

FDB003091

KNApSAcK ID

C00056685

Chemspider ID

4517661

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5365703

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1399741

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 (Z)-7-Hexadecen-1,16-olide (HMDB0031086)

MOL for HMDB0031086 ((Z)-7-Hexadecen-1,16-olide)

3D MOL for HMDB0031086 ((Z)-7-Hexadecen-1,16-olide)

3D SDF for HMDB0031086 ((Z)-7-Hexadecen-1,16-olide)

3D-SDF for HMDB0031086 ((Z)-7-Hexadecen-1,16-olide)

PDB for HMDB0031086 ((Z)-7-Hexadecen-1,16-olide)

3D PDB for HMDB0031086 ((Z)-7-Hexadecen-1,16-olide)

SMILES for HMDB0031086 ((Z)-7-Hexadecen-1,16-olide)

INCHI for HMDB0031086 ((Z)-7-Hexadecen-1,16-olide)

Structure for HMDB0031086 ((Z)-7-Hexadecen-1,16-olide)

3D Structure for HMDB0031086 ((Z)-7-Hexadecen-1,16-olide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra