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Showing metabocard for Isokessane (HMDB0041575)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:16:05 UTC
Update Date2022-03-07 02:57:04 UTC
HMDB IDHMDB0041575
Secondary Accession Numbers
  • HMDB41575
Metabolite Identification
Common NameIsokessane
DescriptionIsokessane, also known as b-kessane, belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Isokessane has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), green tea, herbal tea, red tea, and black tea. This could make isokessane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isokessane.
Structure
Data?1563863678
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041575 (Isokessane)


  Mrv1652307201900082D          

 16 18  0  0  0  0            999 V2000
    3.5676   -0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    0.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -0.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714    1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873    1.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041575 (Isokessane)

HMDB0041575
     RDKit          3D
Isokessane
 42 44  0  0  0  0  0  0  0  0999 V2000
   -3.1346    0.9049   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    0.3546   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -0.8351    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533   -1.3079    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -1.1381    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -0.3654   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359    0.5149   -1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    1.0662   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    1.7868    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669    0.7766    1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -0.6364    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -1.5033    2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -0.9264    0.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761    0.0229   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -0.6995   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    0.7762   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    1.8737   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663    1.0927   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347    0.1954   -2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320    1.1033    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -1.5623   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -0.5336    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -0.6000    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -2.3480    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -2.1925    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -1.0958   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193    1.3903   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    0.0203   -2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151    1.8232   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    2.4817    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    2.4724    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    0.9262    2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    0.9073    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -2.5287    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238   -1.4801    2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -1.0388    2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733   -1.4273   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245   -1.2231   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528    0.0753   -2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212    0.2243   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    1.7681   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    0.8851    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  6  2  1  0
 14  8  1  0
 11  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END
Download

3D SDF for HMDB0041575 (Isokessane)


  Mrv1652307201900082D          

 16 18  0  0  0  0            999 V2000
    3.5676   -0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802    2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    0.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8418   -0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415   -0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -0.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993    0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714    1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8873    1.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  1  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041575

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2C1CC1CCC2(C)OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)16-14(11,2)3/h10-13H,5-9H2,1-4H3

> <INCHI_KEY>
QRVMFXFSGYDNJI-UHFFFAOYSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.372

> <EXACT_MASS>
222.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.331780852455744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecane

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.712842052666667

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.207917560818977

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
66.8295

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041575 (Isokessane)

HMDB0041575
     RDKit          3D
Isokessane
 42 44  0  0  0  0  0  0  0  0999 V2000
   -3.1346    0.9049   -1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    0.3546   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -0.8351    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8533   -1.3079    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -1.1381    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630   -0.3654   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359    0.5149   -1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    1.0662   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6882    1.7868    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669    0.7766    1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -0.6364    1.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731   -1.5033    2.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -0.9264    0.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761    0.0229   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -0.6995   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    0.7762   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    1.8737   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663    1.0927   -1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347    0.1954   -2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320    1.1033    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -1.5623   -0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -0.5336    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -0.6000    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -2.3480    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -2.1925    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -1.0958   -1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193    1.3903   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    0.0203   -2.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151    1.8232   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    2.4817    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    2.4724    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3006    0.9262    2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    0.9073    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -2.5287    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238   -1.4801    2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922   -1.0388    2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733   -1.4273   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245   -1.2231   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528    0.0753   -2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212    0.2243   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    1.7681   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    0.8851    1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  6  2  1  0
 14  8  1  0
 11  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
M  END
Download

PDB for HMDB0041575 (Isokessane)

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0       6.660  -1.544   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.008  -0.401   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.169   1.511   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.323   4.115   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.838   1.194   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.822   2.352   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.585   0.326   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.987   1.407   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.438  -0.857   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.051  -0.130   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.911  -0.654   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.549   0.210   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.407   1.743   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.119   0.666   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.120   2.589   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.656   2.109   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   14                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5    6   10                                                       
CONECT    6    5   13                                                       
CONECT    7    8   11                                                       
CONECT    8    7   15                                                       
CONECT    9   11   12                                                       
CONECT   10    1    5   12                                                  
CONECT   11    7    9   14                                                  
CONECT   12    9   10   13                                                  
CONECT   13    6   12   15                                                  
CONECT   14    2    3   11   16                                             
CONECT   15    4    8   13   16                                             
CONECT   16   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END
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3D PDB for HMDB0041575 (Isokessane)

COMPND    HMDB0041575
HETATM    1  C1  UNL     1      -3.135   0.905  -1.453  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.331   0.355  -0.328  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.020  -0.835   0.353  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.853  -1.308   1.230  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.611  -1.138   0.343  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.063  -0.365  -0.813  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.136   0.515  -1.518  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.018   1.066  -0.779  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.688   1.787   0.482  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.467   0.777   1.569  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.556  -0.636   1.108  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.673  -1.503   2.373  1.00  0.00           C  
HETATM   13  O1  UNL     1       1.714  -0.926   0.396  1.00  0.00           O  
HETATM   14  C13 UNL     1       2.076   0.023  -0.512  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.453  -0.699  -1.802  1.00  0.00           C  
HETATM   16  C15 UNL     1       3.326   0.776  -0.066  1.00  0.00           C  
HETATM   17  H1  UNL     1      -2.722   1.874  -1.745  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.166   1.093  -1.079  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.235   0.195  -2.297  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.132   1.103   0.427  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.238  -1.562  -0.449  1.00  0.00           H  
HETATM   22  H6  UNL     1      -3.874  -0.534   0.953  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.832  -0.600   2.086  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.033  -2.348   1.508  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.345  -2.192   0.027  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.476  -1.096  -1.579  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.719   1.390  -1.935  1.00  0.00           H  
HETATM   28  H12 UNL     1       0.275   0.020  -2.448  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.515   1.823  -1.460  1.00  0.00           H  
HETATM   30  H14 UNL     1      -0.172   2.482   0.341  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.560   2.472   0.702  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.301   0.926   2.319  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.459   0.907   2.134  1.00  0.00           H  
HETATM   34  H18 UNL     1       0.966  -2.529   2.108  1.00  0.00           H  
HETATM   35  H19 UNL     1      -0.224  -1.480   2.979  1.00  0.00           H  
HETATM   36  H20 UNL     1       1.492  -1.039   2.996  1.00  0.00           H  
HETATM   37  H21 UNL     1       1.673  -1.427  -2.101  1.00  0.00           H  
HETATM   38  H22 UNL     1       3.424  -1.223  -1.564  1.00  0.00           H  
HETATM   39  H23 UNL     1       2.653   0.075  -2.554  1.00  0.00           H  
HETATM   40  H24 UNL     1       4.221   0.224  -0.398  1.00  0.00           H  
HETATM   41  H25 UNL     1       3.358   1.768  -0.588  1.00  0.00           H  
HETATM   42  H26 UNL     1       3.368   0.885   1.034  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    6   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   11   25
CONECT    6    7   26
CONECT    7    8   27   28
CONECT    8    9   14   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   13
CONECT   12   34   35   36
CONECT   13   14
CONECT   14   15   16
CONECT   15   37   38   39
CONECT   16   40   41   42
END
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SMILES for HMDB0041575 (Isokessane)

CC1CCC2C1CC1CCC2(C)OC1(C)C
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INCHI for HMDB0041575 (Isokessane)

InChI=1S/C15H26O/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)16-14(11,2)3/h10-13H,5-9H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
b-KessaneHMDB
Chemical FormulaC15H26O
Average Molecular Weight222.372
Monoisotopic Molecular Weight222.198365457
IUPAC Name1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecane
Traditional Name1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0^{2,6}]dodecane
CAS Registry Number177019-46-4
SMILES
CC1CCC2C1CC1CCC2(C)OC1(C)C
InChI Identifier
InChI=1S/C15H26O/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)16-14(11,2)3/h10-13H,5-9H2,1-4H3
InChI KeyQRVMFXFSGYDNJI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxepanes
Sub ClassNot Available
Direct ParentOxepanes
Alternative Parents
Substituents
  • Oxepane
  • Oxane
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.17 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0004 g/LALOGPS
logP4.18ALOGPS
logP3.71ChemAxon
logS-5.8ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity66.83 m³·mol⁻¹ChemAxon
Polarizability27.33 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+152.54431661259
DarkChem[M-H]-150.67931661259
DeepCCS[M+H]+154.14630932474
DeepCCS[M-H]-151.78830932474
DeepCCS[M-2H]-186.0430932474
DeepCCS[M+Na]+160.71730932474
AllCCS[M+H]+152.432859911
AllCCS[M+H-H2O]+148.732859911
AllCCS[M+NH4]+155.932859911
AllCCS[M+Na]+157.032859911
AllCCS[M-H]-162.232859911
AllCCS[M+Na-2H]-162.632859911
AllCCS[M+HCOO]-163.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsokessaneCC1CCC2C1CC1CCC2(C)OC1(C)C1798.5Standard polar33892256
IsokessaneCC1CCC2C1CC1CCC2(C)OC1(C)C1535.9Standard non polar33892256
IsokessaneCC1CCC2C1CC1CCC2(C)OC1(C)C1503.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isokessane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9780000000-3cae6f7fd4252f632fba2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isokessane 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 - Isokessane 10V, Positive-QTOFsplash10-00di-0090000000-3a0c4d76591c65301af52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isokessane 20V, Positive-QTOFsplash10-00di-0090000000-256f57e84b46d9e50f462017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isokessane 40V, Positive-QTOFsplash10-0a4i-9200000000-8835dab3b8cdda711f442017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isokessane 10V, Negative-QTOFsplash10-00di-0090000000-c2a1dba1ba8535a083ed2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isokessane 20V, Negative-QTOFsplash10-00di-0090000000-5b180db1570e8c52973f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isokessane 40V, Negative-QTOFsplash10-0ab9-4490000000-4775ca75dda092c8de142017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isokessane 10V, Positive-QTOFsplash10-00di-0090000000-f402281cb4abc1d59a1d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isokessane 20V, Positive-QTOFsplash10-00di-0090000000-f402281cb4abc1d59a1d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isokessane 40V, Positive-QTOFsplash10-06di-4940000000-2eaab9f8df1e779f87b02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isokessane 10V, Negative-QTOFsplash10-00di-0090000000-59e19e55801ea3ff12852021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isokessane 20V, Negative-QTOFsplash10-00di-0090000000-ab61d8a2af41e6ed2e492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isokessane 40V, Negative-QTOFsplash10-00di-0090000000-9c00762686ed8c3355442021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB021582
KNApSAcK IDC00020423
Chemspider ID11380157
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound527491
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1893471
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .