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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 05:40:17 UTC

Update Date

2021-09-24 05:40:17 UTC

HMDB ID

HMDB0303921

Secondary Accession Numbers

None

Metabolite Identification

Common Name

11-Oxahexadecanolide

Description

1,7-dioxacycloheptadecan-8-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 1,7-dioxacycloheptadecan-8-one.

Structure

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

HMDB0303921
     RDKit          3D
11-Oxahexadecanolide
 46 46  0  0  0  0  0  0  0  0999 V2000
    1.4241    4.6321    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824    3.6644    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    2.4881   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    1.8060    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    1.0944    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -0.2613   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -1.1234    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -2.5278    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -2.6828   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -3.3689    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   -3.0206   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -1.6539   -0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970   -1.4619   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886   -0.1060    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378    0.9741   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646    2.2585    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581    3.2066   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    3.6488    0.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    2.8116   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432    1.7867   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    2.6018    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    1.1675    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317    1.0178    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293    1.7212   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983   -0.7511   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -0.1634   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743   -1.1514    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -0.8073    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726   -2.7585   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -3.2266    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861   -1.6611   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -3.2249   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594   -3.0778    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -4.4702    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -3.3962   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -3.4993    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351   -2.2144    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254   -1.5130   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -0.1222    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659    0.0656    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    1.1929   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    0.6762   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127    1.9586    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    2.6918    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    4.0755   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    2.7041   -1.2219 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  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
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 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

  Mrv1533007131514012D          

 18 18  0  0  0  0            999 V2000
    5.0353   -1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -1.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458   -1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3260    0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895   -1.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    1.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666    1.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783   -1.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667    0.8507    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
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303921

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCCCCCCCCOCCCCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O3/c16-15-11-7-4-2-1-3-5-8-12-17-13-9-6-10-14-18-15/h1-14H2

> <INCHI_KEY>
MKEIDVFLAWJKMY-UHFFFAOYSA-N

> <FORMULA>
C15H28O3

> <MOLECULAR_WEIGHT>
256.386

> <EXACT_MASS>
256.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
30.64166923642194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7-dioxacycloheptadecan-8-one

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.7918788623333324

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.122113629156955

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
73.0686

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7-dioxacycloheptadecan-8-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303921
     RDKit          3D
11-Oxahexadecanolide
 46 46  0  0  0  0  0  0  0  0999 V2000
    1.4241    4.6321    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824    3.6644    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    2.4881   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    1.8060    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    1.0944    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -0.2613   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -1.1234    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -2.5278    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -2.6828   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -3.3689    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   -3.0206   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -1.6539   -0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970   -1.4619   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886   -0.1060    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378    0.9741   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646    2.2585    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581    3.2066   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    3.6488    0.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    2.8116   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432    1.7867   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    2.6018    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    1.1675    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317    1.0178    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293    1.7212   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983   -0.7511   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -0.1634   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743   -1.1514    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -0.8073    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726   -2.7585   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -3.2266    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861   -1.6611   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -3.2249   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594   -3.0778    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -4.4702    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -3.3962   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -3.4993    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351   -2.2144    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254   -1.5130   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -0.1222    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659    0.0656    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    1.1929   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    0.6762   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127    1.9586    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    2.6918    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    4.0755   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    2.7041   -1.2219 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  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
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 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                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       9.399  -2.216   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.561  -0.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.429  -3.412   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.753   0.751   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.992  -2.859   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.609   0.486   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.557   1.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.394  -3.394   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.805  -0.484   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.850   2.007   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.119   1.169   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.197  -2.424   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.563  -2.005   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.288   2.558   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.923   2.139   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.164   3.660   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.759  -2.975   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.485   1.588   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    8                                                       
CONECT    6    9   10                                                       
CONECT    7    4   11                                                       
CONECT    8    5   12                                                       
CONECT    9    6   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   17                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   16   18                                                  
CONECT   16   15                                                            
CONECT   17   12   13                                                       
CONECT   18   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0303921
HETATM    1  O1  UNL     1       1.424   4.632   0.566  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.682   3.664   0.292  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.306   2.488  -0.350  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.164   1.806   0.692  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.341   1.094   0.102  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.021  -0.261  -0.437  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.362  -1.123   0.601  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.273  -2.528   0.035  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.939  -2.683  -0.697  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.075  -3.369   0.193  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.479  -3.021  -0.237  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.703  -1.654  -0.239  1.00  0.00           O  
HETATM   13  C11 UNL     1      -3.097  -1.462  -0.152  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.289  -0.106   0.501  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.738   0.974  -0.400  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.565   2.258   0.413  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.658   3.207  -0.343  1.00  0.00           C  
HETATM   18  O3  UNL     1      -0.669   3.649   0.559  1.00  0.00           O  
HETATM   19  H1  UNL     1       2.004   2.812  -1.170  1.00  0.00           H  
HETATM   20  H2  UNL     1       0.543   1.787  -0.747  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.558   2.602   1.362  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.516   1.168   1.319  1.00  0.00           H  
HETATM   23  H5  UNL     1       4.132   1.018   0.873  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.729   1.721  -0.735  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.998  -0.751  -0.695  1.00  0.00           H  
HETATM   26  H8  UNL     1       2.374  -0.163  -1.335  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.974  -1.151   1.514  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.341  -0.807   0.838  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.073  -2.759  -0.677  1.00  0.00           H  
HETATM   30  H12 UNL     1       2.253  -3.227   0.878  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.586  -1.661  -0.965  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.069  -3.225  -1.656  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.059  -3.078   1.243  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.025  -4.470   0.115  1.00  0.00           H  
HETATM   35  H17 UNL     1      -1.684  -3.396  -1.267  1.00  0.00           H  
HETATM   36  H18 UNL     1      -2.171  -3.499   0.481  1.00  0.00           H  
HETATM   37  H19 UNL     1      -3.535  -2.214   0.539  1.00  0.00           H  
HETATM   38  H20 UNL     1      -3.525  -1.513  -1.158  1.00  0.00           H  
HETATM   39  H21 UNL     1      -2.707  -0.122   1.443  1.00  0.00           H  
HETATM   40  H22 UNL     1      -4.366   0.066   0.663  1.00  0.00           H  
HETATM   41  H23 UNL     1      -3.473   1.193  -1.199  1.00  0.00           H  
HETATM   42  H24 UNL     1      -1.772   0.676  -0.859  1.00  0.00           H  
HETATM   43  H25 UNL     1      -2.113   1.959   1.394  1.00  0.00           H  
HETATM   44  H26 UNL     1      -3.566   2.692   0.591  1.00  0.00           H  
HETATM   45  H27 UNL     1      -2.304   4.075  -0.665  1.00  0.00           H  
HETATM   46  H28 UNL     1      -1.259   2.704  -1.222  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   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13
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

HMDB0303921
     RDKit          3D
11-Oxahexadecanolide
 46 46  0  0  0  0  0  0  0  0999 V2000
    1.4241    4.6321    0.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6824    3.6644    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3063    2.4881   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    1.8060    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    1.0944    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -0.2613   -0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -1.1234    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -2.5278    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -2.6828   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -3.3689    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792   -3.0206   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -1.6539   -0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970   -1.4619   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886   -0.1060    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7378    0.9741   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646    2.2585    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6581    3.2066   -0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689    3.6488    0.5589 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    2.8116   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432    1.7867   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5581    2.6018    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158    1.1675    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317    1.0178    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293    1.7212   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983   -0.7511   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -0.1634   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743   -1.1514    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -0.8073    0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726   -2.7585   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -3.2266    0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861   -1.6611   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691   -3.2249   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594   -3.0778    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -4.4702    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -3.3962   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -3.4993    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351   -2.2144    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254   -1.5130   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071   -0.1222    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659    0.0656    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4725    1.1929   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    0.6762   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127    1.9586    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661    2.6918    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    4.0755   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2587    2.7041   -1.2219 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  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
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 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
11-Oxahexadecanolide	MeSH

Chemical Formula

C₁₅H₂₈O₃

Average Molecular Weight

256.386

Monoisotopic Molecular Weight

256.203844762

IUPAC Name

1,7-dioxacycloheptadecan-8-one

Traditional Name

1,7-dioxacycloheptadecan-8-one

CAS Registry Number

Not Available

SMILES

O=C1CCCCCCCCCOCCCCCO1

InChI Identifier

InChI=1S/C15H28O3/c16-15-11-7-4-2-1-3-5-8-12-17-13-9-6-10-14-18-15/h1-14H2

InChI Key

MKEIDVFLAWJKMY-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
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
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

Physiological effect

Organoleptic effect

Odor

Musky

Disposition

Source

Exogenous

Exogenous (HMDB: HMDB0303921)

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	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.31	ALOGPS
logP	3.79	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	73.07 m³·mol⁻¹	ChemAxon
Polarizability	30.64 Å³	ChemAxon
Number of Rings	1	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
AllCCS	[M+H]+	160.634	32859911
AllCCS	[M+H-H2O]+	156.845	32859911
AllCCS	[M+Na]+	165.169	32859911
AllCCS	[M+NH4]+	164.156	32859911
AllCCS	[M-H]-	168.422	32859911
AllCCS	[M+Na-2H]-	168.974	32859911
AllCCS	[M+HCOO]-	169.703	32859911
DeepCCS	[M+H]+	165.925	30932474
DeepCCS	[M-H]-	162.387	30932474
DeepCCS	[M-2H]-	199.629	30932474
DeepCCS	[M+Na]+	175.292	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 10V, Negative-QTOF	splash10-0a4i-0090000000-98a78ae40127244be473	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 20V, Negative-QTOF	splash10-0a4i-0090000000-c03f5ff3f64c61256f98	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 40V, Negative-QTOF	splash10-000i-0090000000-fa2576731c78fb6c74ae	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 10V, Negative-QTOF	splash10-0a4i-0090000000-5b70dac8dd50cee41f85	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 20V, Negative-QTOF	splash10-0a4i-0090000000-5b70dac8dd50cee41f85	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 40V, Negative-QTOF	splash10-0udi-0090000000-4d64c5fdd9239b09e843	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 10V, Positive-QTOF	splash10-0a4i-0090000000-2e536ab221d2bb74d19c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 20V, Positive-QTOF	splash10-0a4i-0090000000-67e13f98c5e986e05aef	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 40V, Positive-QTOF	splash10-052r-0090000000-bb313c841bb467465365	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 10V, Positive-QTOF	splash10-0a4i-0090000000-f10a03d2e8177a5a465a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 20V, Positive-QTOF	splash10-0a4i-0090000000-7dab2900a0811f1da025	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 40V, Positive-QTOF	splash10-052r-0090000000-a066c8c2816cc311360f	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB029789

KNApSAcK ID

Not Available

Chemspider ID

17777

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 11-Oxahexadecanolide (HMDB0303921)

MOL for HMDB0303921 (11-Oxahexadecanolide)

3D MOL for HMDB0303921 (11-Oxahexadecanolide)

3D SDF for HMDB0303921 (11-Oxahexadecanolide)

3D-SDF for HMDB0303921 (11-Oxahexadecanolide)

PDB for HMDB0303921 (11-Oxahexadecanolide)

3D PDB for HMDB0303921 (11-Oxahexadecanolide)

SMILES for HMDB0303921 (11-Oxahexadecanolide)

INCHI for HMDB0303921 (11-Oxahexadecanolide)

Structure for HMDB0303921 (11-Oxahexadecanolide)

3D Structure for HMDB0303921 (11-Oxahexadecanolide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra