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Showing metabocard for Isoambrettolide (HMDB0032340)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:16 UTC
Update Date2022-03-07 02:53:19 UTC
HMDB IDHMDB0032340
Secondary Accession Numbers
  • HMDB32340
Metabolite Identification
Common NameIsoambrettolide
DescriptionIsoambrettolide 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 Isoambrettolide.
Structure
Data?1563862251
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032340 (Isoambrettolide)


  Mrv0541 05061306282D          

 18 18  0  0  0  0            999 V2000
    3.0995   -2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320   -1.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824   -0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   -0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    0.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037    0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    2.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    3.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    1.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  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
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032340 (Isoambrettolide)

HMDB0032340
     RDKit          3D
Isoambrettolide
 46 46  0  0  0  0  0  0  0  0999 V2000
    1.5007    4.5731    0.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    3.6533   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.4066   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    2.1954   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972    1.0964    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -0.2420   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126   -1.0211   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -2.4554    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -2.9443    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -3.5720   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188   -3.0865   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -1.9056    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485   -1.6185   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -0.1373   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819    0.6863    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451    2.0205   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    2.8245    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113    3.7699    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    2.5292   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    1.5219   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    3.1576   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    2.0482   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    0.9694    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.3374    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    0.0012   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -0.7918    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451   -0.5616    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -1.0729   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -3.1083   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252   -2.4889    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -2.0995    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -3.7080    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -4.4428   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812   -3.5541   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -1.0384   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -2.0191    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -2.1513   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856   -2.0185    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163    0.1492   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021    0.0098   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    0.2104    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    0.9744    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    2.5410   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    1.8482   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    2.1285    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    3.3854    1.5764 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  2  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
 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
Download

3D SDF for HMDB0032340 (Isoambrettolide)


  Mrv0541 05061306282D          

 18 18  0  0  0  0            999 V2000
    3.0995   -2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -2.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2816   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740   -1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320   -1.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824   -0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   -0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952    0.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    0.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037    0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2912    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    2.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    3.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    1.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  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
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032340

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1CCCCCCC\C=C/CCCCCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1,3H,2,4-15H2/b3-1-

> <INCHI_KEY>
QILMAYXCYBTEDM-IWQZZHSRSA-N

> <FORMULA>
C16H28O2

> <MOLECULAR_WEIGHT>
252.3923

> <EXACT_MASS>
252.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
30.851488450705013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10Z)-1-oxacycloheptadec-10-en-2-one

> <ALOGPS_LOGP>
5.86

> <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>
-7.0327278744324655

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
76.63669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10Z)-1-oxacycloheptadec-10-en-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032340 (Isoambrettolide)

HMDB0032340
     RDKit          3D
Isoambrettolide
 46 46  0  0  0  0  0  0  0  0999 V2000
    1.5007    4.5731    0.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    3.6533   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    2.4066   -0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    2.1954   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9972    1.0964    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -0.2420   -0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126   -1.0211   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -2.4554    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235   -2.9443    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -3.5720   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1188   -3.0865   -0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -1.9056    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485   -1.6185   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2996   -0.1373   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819    0.6863    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451    2.0205   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    2.8245    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113    3.7699    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    2.5292   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    1.5219   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    3.1576   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    2.0482   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    0.9694    1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.3374    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    0.0012   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -0.7918    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451   -0.5616    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -1.0729   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -3.1083   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252   -2.4889    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -2.0995    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -3.7080    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4900   -4.4428   -0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6812   -3.5541   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -1.0384   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -2.0191    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -2.1513   -1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856   -2.0185    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9163    0.1492   -1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4021    0.0098   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    0.2104    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    0.9744    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129    2.5410   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    1.8482   -0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    2.1285    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    3.3854    1.5764 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  2  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
 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
Download

PDB for HMDB0032340 (Isoambrettolide)

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       5.786  -5.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.450  -3.818   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.259  -5.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.978  -3.108   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.980  -3.490   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.180  -1.581   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.690  -2.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.959  -0.642   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.892  -0.880   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.162   0.884   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.671   0.059   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.941   1.823   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.874   1.586   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.144   3.350   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.297   2.174   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.923   4.288   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.125   5.815   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.499   3.700   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   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   18                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END
Download

3D PDB for HMDB0032340 (Isoambrettolide)

COMPND    HMDB0032340
HETATM    1  O1  UNL     1       1.501   4.573   0.109  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.670   3.653  -0.036  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.132   2.407  -0.677  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.620   2.195  -0.559  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.997   1.096   0.380  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.177  -0.242  -0.326  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.913  -1.021  -0.167  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.144  -2.455   0.264  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.823  -2.944   0.846  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.060  -3.572  -0.233  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.119  -3.086  -0.596  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.624  -1.906   0.121  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.049  -1.618  -0.347  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.300  -0.137  -0.496  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.682   0.686   0.576  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.245   2.020  -0.039  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.441   2.825   0.951  1.00  0.00           C  
HETATM   18  O2  UNL     1      -0.611   3.770   0.371  1.00  0.00           O  
HETATM   19  H1  UNL     1       0.925   2.529  -1.780  1.00  0.00           H  
HETATM   20  H2  UNL     1       0.560   1.522  -0.363  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.038   3.158  -0.151  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.121   2.048  -1.531  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.275   0.969   1.213  1.00  0.00           H  
HETATM   24  H6  UNL     1       4.000   1.337   0.826  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.399   0.001  -1.391  1.00  0.00           H  
HETATM   26  H8  UNL     1       4.067  -0.792   0.057  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.245  -0.562   0.611  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.350  -1.073  -1.129  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.411  -3.108  -0.608  1.00  0.00           H  
HETATM   30  H12 UNL     1       2.925  -2.489   1.057  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.348  -2.100   1.331  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.030  -3.708   1.627  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.490  -4.443  -0.722  1.00  0.00           H  
HETATM   34  H16 UNL     1      -1.681  -3.554  -1.395  1.00  0.00           H  
HETATM   35  H17 UNL     1      -0.987  -1.038  -0.185  1.00  0.00           H  
HETATM   36  H18 UNL     1      -1.687  -2.019   1.210  1.00  0.00           H  
HETATM   37  H19 UNL     1      -3.225  -2.151  -1.295  1.00  0.00           H  
HETATM   38  H20 UNL     1      -3.786  -2.018   0.382  1.00  0.00           H  
HETATM   39  H21 UNL     1      -2.916   0.149  -1.513  1.00  0.00           H  
HETATM   40  H22 UNL     1      -4.402   0.010  -0.541  1.00  0.00           H  
HETATM   41  H23 UNL     1      -1.891   0.210   1.151  1.00  0.00           H  
HETATM   42  H24 UNL     1      -3.480   0.974   1.322  1.00  0.00           H  
HETATM   43  H25 UNL     1      -3.213   2.541  -0.298  1.00  0.00           H  
HETATM   44  H26 UNL     1      -1.735   1.848  -0.987  1.00  0.00           H  
HETATM   45  H27 UNL     1      -0.951   2.128   1.651  1.00  0.00           H  
HETATM   46  H28 UNL     1      -2.198   3.385   1.576  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   11   33
CONECT   11   12   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
Download

SMILES for HMDB0032340 (Isoambrettolide)

O=C1CCCCCCC\C=C/CCCCCCO1
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INCHI for HMDB0032340 (Isoambrettolide)

InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1,3H,2,4-15H2/b3-1-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
9-Hexadecenoic acid, 16-hydroxy-, O-lactone (7ci)HMDB
Delta9-Isoambrettolic acid, lactone (6ci)HMDB
Oxacycloheptadec-10-en-2-oneHMDB
Chemical FormulaC16H28O2
Average Molecular Weight252.3923
Monoisotopic Molecular Weight252.20893014
IUPAC Name(10Z)-1-oxacycloheptadec-10-en-2-one
Traditional Name(10Z)-1-oxacycloheptadec-10-en-2-one
CAS Registry Number28645-51-4
SMILES
O=C1CCCCCCC\C=C/CCCCCCO1
InChI Identifier
InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1,3H,2,4-15H2/b3-1-
InChI KeyQILMAYXCYBTEDM-IWQZZHSRSA-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
  • 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
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point185.00 to 190.00 °C. @ 16.00 mm HgThe Good Scents Company Information System
Water Solubility0.59 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.510The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00047 g/LALOGPS
logP5.86ALOGPS
logP5.12ChemAxon
logS-5.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity76.64 m³·mol⁻¹ChemAxon
Polarizability30.85 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+164.70831661259
DarkChem[M-H]-162.90631661259
DeepCCS[M+H]+167.85230932474
DeepCCS[M-H]-165.21130932474
DeepCCS[M-2H]-200.92430932474
DeepCCS[M+Na]+175.97630932474
AllCCS[M+H]+162.932859911
AllCCS[M+H-H2O]+158.932859911
AllCCS[M+NH4]+166.632859911
AllCCS[M+Na]+167.632859911
AllCCS[M-H]-173.432859911
AllCCS[M+Na-2H]-174.332859911
AllCCS[M+HCOO]-175.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsoambrettolideO=C1CCCCCCC\C=C/CCCCCCO12325.7Standard polar33892256
IsoambrettolideO=C1CCCCCCC\C=C/CCCCCCO11899.4Standard non polar33892256
IsoambrettolideO=C1CCCCCCC\C=C/CCCCCCO11971.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isoambrettolide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0090000000-3c4a64087ec7250cbc582017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoambrettolide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 10V, Positive-QTOFsplash10-0udi-0290000000-450125bb489a1893b9042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 20V, Positive-QTOFsplash10-0pbi-0940000000-f048ab56b1c506594a412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 40V, Positive-QTOFsplash10-0awd-4910000000-912b46ab24ceacbdc3532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 10V, Negative-QTOFsplash10-0udi-0090000000-a2100ab906e3f272832c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 20V, Negative-QTOFsplash10-0zfr-3980000000-479c757cfb70e0f6af1e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 40V, Negative-QTOFsplash10-0a4l-9540000000-32a73dd1261380b159392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 10V, Negative-QTOFsplash10-0udi-0090000000-5ed1a013d15c483328702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 20V, Negative-QTOFsplash10-0udi-0090000000-5ed1a013d15c483328702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 40V, Negative-QTOFsplash10-0002-0090000000-9bec5f03ba7bdc3112a72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 10V, Positive-QTOFsplash10-0udi-0090000000-1be5c133c8a361b200f22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 20V, Positive-QTOFsplash10-0udr-0090000000-8d70b8dbb5b98c8b2e8d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoambrettolide 40V, Positive-QTOFsplash10-0019-0090000000-4b967a96a4e91e841a622021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB009634
KNApSAcK IDNot Available
Chemspider ID4511310
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5355293
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026271
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .