Hmdb loader

Showing metabocard for 11-Oxahexadecanolide (HMDB0303921)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:40:17 UTC
Update Date2021-09-24 05:40:17 UTC
HMDB IDHMDB0303921
Secondary Accession NumbersNone
Metabolite Identification
Common Name11-Oxahexadecanolide
Description1,7-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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303921 (11-Oxahexadecanolide)


  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
Download

3D MOL for HMDB0303921 (11-Oxahexadecanolide)

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
Download

3D SDF for HMDB0303921 (11-Oxahexadecanolide)


  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

$$$$
Download

3D-SDF for HMDB0303921 (11-Oxahexadecanolide)

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
Download

PDB for HMDB0303921 (11-Oxahexadecanolide)

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
Download

3D PDB for HMDB0303921 (11-Oxahexadecanolide)

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
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SMILES for HMDB0303921 (11-Oxahexadecanolide)

O=C1CCCCCCCCCOCCCCCO1
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INCHI for HMDB0303921 (11-Oxahexadecanolide)

InChI=1S/C15H28O3/c16-15-11-7-4-2-1-3-5-8-12-17-13-9-6-10-14-18-15/h1-14H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
11-OxahexadecanolideMeSH
Chemical FormulaC15H28O3
Average Molecular Weight256.386
Monoisotopic Molecular Weight256.203844762
IUPAC Name1,7-dioxacycloheptadecan-8-one
Traditional Name1,7-dioxacycloheptadecan-8-one
CAS Registry NumberNot 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 KeyMKEIDVFLAWJKMY-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolides and analogues
Sub ClassNot Available
Direct ParentMacrolides 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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.31ALOGPS
logP3.79ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity73.07 m³·mol⁻¹ChemAxon
Polarizability30.64 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+160.63432859911
AllCCS[M+H-H2O]+156.84532859911
AllCCS[M+Na]+165.16932859911
AllCCS[M+NH4]+164.15632859911
AllCCS[M-H]-168.42232859911
AllCCS[M+Na-2H]-168.97432859911
AllCCS[M+HCOO]-169.70332859911
DeepCCS[M+H]+165.92530932474
DeepCCS[M-H]-162.38730932474
DeepCCS[M-2H]-199.62930932474
DeepCCS[M+Na]+175.29230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 10V, Positive-QTOFsplash10-0a4i-0090000000-2e536ab221d2bb74d19c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 20V, Positive-QTOFsplash10-0a4i-0090000000-67e13f98c5e986e05aef2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 40V, Positive-QTOFsplash10-052r-0090000000-bb313c841bb4674653652019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 10V, Negative-QTOFsplash10-0a4i-0090000000-98a78ae40127244be4732019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 20V, Negative-QTOFsplash10-0a4i-0090000000-c03f5ff3f64c61256f982019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 40V, Negative-QTOFsplash10-000i-0090000000-fa2576731c78fb6c74ae2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 10V, Negative-QTOFsplash10-0a4i-0090000000-5b70dac8dd50cee41f852021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 20V, Negative-QTOFsplash10-0a4i-0090000000-5b70dac8dd50cee41f852021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 40V, Negative-QTOFsplash10-0udi-0090000000-4d64c5fdd9239b09e8432021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 10V, Positive-QTOFsplash10-0a4i-0090000000-f10a03d2e8177a5a465a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 20V, Positive-QTOFsplash10-0a4i-0090000000-7dab2900a0811f1da0252021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 11-Oxahexadecanolide 40V, Positive-QTOFsplash10-052r-0090000000-a066c8c2816cc311360f2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029789
KNApSAcK IDNot Available
Chemspider ID17777
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available