Hmdb loader

Showing metabocard for Cubenol (HMDB0059841)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:32:27 UTC
Update Date2022-03-07 03:17:37 UTC
HMDB IDHMDB0059841
Secondary Accession Numbers
  • HMDB59841
Metabolite Identification
Common NameCubenol
DescriptionCubenol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Cubenol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1563865981
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059841 (Cubenol)


  Mrv0541 03071314322D          

 19 20  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   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  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  1  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  6  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 14 19  1  6  0  0  0
M  END
Download

3D MOL for HMDB0059841 (Cubenol)

HMDB0059841
     RDKit          3D
Cubenol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -2.3509   -3.3502   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -2.0540    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -1.6900   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -0.3330    0.4114 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2112   -0.0334   -0.3699 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3597   -0.9414   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968   -0.9049    1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -0.5534   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    1.3915   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    2.3027   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    1.9998    0.1747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6665    3.0633   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    0.6104   -0.1122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2182    0.3432   -1.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    0.3322    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649   -1.0723    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307   -3.1036   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -3.9047   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246   -3.9696    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -2.3816   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748   -0.2720    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -0.1666   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -2.0077   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -0.3696    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -1.9228    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -0.3501    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.3616   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108   -1.4158   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993    0.2891   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    1.6434    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193    1.5300   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    2.0883   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    3.3609   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    2.0233    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    2.9123    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358    4.0211    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    3.2185   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    0.9873   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    0.4621   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    1.0736    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -1.4050    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -1.0898    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16  2  1  0
 13  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  1
  5 22  1  6
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  1
 12 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END
Download

3D SDF for HMDB0059841 (Cubenol)


  Mrv0541 03071314322D          

 19 20  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   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  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  1  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  6  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 14 19  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0059841

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(C)CC[C@@]([H])(C(C)C)[C@]2([H])C=C(C)CC[C@@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15-/m1/s1

> <INCHI_KEY>
COGPRPSWSKLKTF-CBBWQLFWSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.792263186545483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4R,4aR,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-4a-ol

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.6946274139999993

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2067288542818434

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.2765

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,4aR,8aR)-1-isopropyl-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059841 (Cubenol)

HMDB0059841
     RDKit          3D
Cubenol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -2.3509   -3.3502   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -2.0540    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083   -1.6900   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -0.3330    0.4114 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2112   -0.0334   -0.3699 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3597   -0.9414   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968   -0.9049    1.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -0.5534   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    1.3915   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    2.3027   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327    1.9998    0.1747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6665    3.0633   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223    0.6104   -0.1122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2182    0.3432   -1.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    0.3322    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649   -1.0723    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307   -3.1036   -0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -3.9047   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246   -3.9696    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1030   -2.3816   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748   -0.2720    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579   -0.1666   -1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -2.0077   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686   -0.3696    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799   -1.9228    1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -0.3501    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.3616   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108   -1.4158   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993    0.2891   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122    1.6434    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193    1.5300   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    2.0883   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8452    3.3609   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    2.0233    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096    2.9123    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358    4.0211    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    3.2185   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    0.9873   -1.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2378    0.4621   -0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969    1.0736    1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -1.4050    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452   -1.0898    2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16  2  1  0
 13  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  1
  5 22  1  6
  6 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  1
 12 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END
Download

PDB for HMDB0059841 (Cubenol)

HEADER    PROTEIN                                 07-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAR-13         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    6   12                                                       
CONECT    6    5   13                                                       
CONECT    7    8   11                                                       
CONECT    8    7   15                                                       
CONECT    9   11   14                                                       
CONECT   10    1    2   13                                                  
CONECT   11    3    7    9                                                  
CONECT   12    4    5   15   17                                             
CONECT   13    6   10   14   18                                             
CONECT   14    9   13   15   19                                             
CONECT   15    8   12   14   16                                             
CONECT   16   15                                                            
CONECT   17   12                                                            
CONECT   18   13                                                            
CONECT   19   14                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END
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3D PDB for HMDB0059841 (Cubenol)

COMPND    HMDB0059841
HETATM    1  C1  UNL     1      -2.351  -3.350  -0.142  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.754  -2.054   0.247  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.508  -1.690  -0.048  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.025  -0.333   0.411  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.211  -0.033  -0.370  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.360  -0.941  -0.072  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.797  -0.905   1.359  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.507  -0.553  -0.994  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.688   1.392  -0.223  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.568   2.303  -0.684  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.633   2.000   0.175  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.667   3.063  -0.055  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.122   0.610  -0.112  1.00  0.00           C  
HETATM   14  O1  UNL     1      -1.218   0.343  -1.474  1.00  0.00           O  
HETATM   15  C14 UNL     1      -2.454   0.332   0.530  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.565  -1.072   1.018  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.331  -3.104  -0.647  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.767  -3.905  -0.875  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.625  -3.970   0.730  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.103  -2.382  -0.604  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.075  -0.272   1.493  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.958  -0.167  -1.453  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.126  -2.008  -0.319  1.00  0.00           H  
HETATM   24  H8  UNL     1       3.769  -0.370   1.412  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.980  -1.923   1.775  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.070  -0.350   1.983  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.079  -0.362  -1.995  1.00  0.00           H  
HETATM   28  H12 UNL     1       4.211  -1.416  -1.109  1.00  0.00           H  
HETATM   29  H13 UNL     1       4.099   0.289  -0.598  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.012   1.643   0.792  1.00  0.00           H  
HETATM   31  H15 UNL     1       2.519   1.530  -0.954  1.00  0.00           H  
HETATM   32  H16 UNL     1       0.356   2.088  -1.750  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.845   3.361  -0.612  1.00  0.00           H  
HETATM   34  H18 UNL     1      -0.307   2.023   1.234  1.00  0.00           H  
HETATM   35  H19 UNL     1      -2.610   2.912   0.467  1.00  0.00           H  
HETATM   36  H20 UNL     1      -1.236   4.021   0.319  1.00  0.00           H  
HETATM   37  H21 UNL     1      -1.798   3.219  -1.157  1.00  0.00           H  
HETATM   38  H22 UNL     1      -1.761   0.987  -1.963  1.00  0.00           H  
HETATM   39  H23 UNL     1      -3.238   0.462  -0.267  1.00  0.00           H  
HETATM   40  H24 UNL     1      -2.597   1.074   1.347  1.00  0.00           H  
HETATM   41  H25 UNL     1      -3.623  -1.405   1.118  1.00  0.00           H  
HETATM   42  H26 UNL     1      -2.145  -1.090   2.067  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   16
CONECT    3    4   20
CONECT    4    5   13   21
CONECT    5    6    9   22
CONECT    6    7    8   23
CONECT    7   24   25   26
CONECT    8   27   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   13   34
CONECT   12   35   36   37
CONECT   13   14   15
CONECT   14   38
CONECT   15   16   39   40
CONECT   16   41   42
END
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SMILES for HMDB0059841 (Cubenol)

[H][C@@]1(C)CC[C@@]([H])(C(C)C)[C@]2([H])C=C(C)CC[C@@]12O
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INCHI for HMDB0059841 (Cubenol)

InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
CubenolMeSH
Chemical FormulaC15H26O
Average Molecular Weight222.3663
Monoisotopic Molecular Weight222.198365454
IUPAC Name(1S,4R,4aR,8aR)-4,7-dimethyl-1-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-4a-ol
Traditional Name(1S,4R,4aR,8aR)-1-isopropyl-4,7-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
CAS Registry NumberNot Available
SMILES
[H][C@@]1(C)CC[C@@]([H])(C(C)C)[C@]2([H])C=C(C)CC[C@@]12O
InChI Identifier
InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15-/m1/s1
InChI KeyCOGPRPSWSKLKTF-CBBWQLFWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Sesquiterpenoid
  • Cadinane sesquiterpenoid
  • Tertiary alcohol
  • Cyclic alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
Water Solubility0.064 g/LALOGPS
logP3.76ALOGPS
logP3.69ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-0.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity69.28 m³·mol⁻¹ChemAxon
Polarizability27.79 ųChemAxon
Number of Rings2ChemAxon
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]+154.35931661259
DarkChem[M-H]-154.45631661259
DeepCCS[M-2H]-194.16530932474
DeepCCS[M+Na]+169.39330932474
AllCCS[M+H]+152.832859911
AllCCS[M+H-H2O]+149.132859911
AllCCS[M+NH4]+156.232859911
AllCCS[M+Na]+157.232859911
AllCCS[M-H]-160.732859911
AllCCS[M+Na-2H]-161.432859911
AllCCS[M+HCOO]-162.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cubenol[H][C@@]1(C)CC[C@@]([H])(C(C)C)[C@]2([H])C=C(C)CC[C@@]12O2150.5Standard polar33892256
Cubenol[H][C@@]1(C)CC[C@@]([H])(C(C)C)[C@]2([H])C=C(C)CC[C@@]12O1618.2Standard non polar33892256
Cubenol[H][C@@]1(C)CC[C@@]([H])(C(C)C)[C@]2([H])C=C(C)CC[C@@]12O1624.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cubenol,1TMS,isomer #1CC1=C[C@H]2[C@H](C(C)C)CC[C@@H](C)[C@]2(O[Si](C)(C)C)CC11675.4Semi standard non polar33892256
Cubenol,1TBDMS,isomer #1CC1=C[C@H]2[C@H](C(C)C)CC[C@@H](C)[C@]2(O[Si](C)(C)C(C)(C)C)CC11901.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cubenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aou-2910000000-ebd7f4fd30bcde08385e2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cubenol GC-MS (1 TMS) - 70eV, Positivesplash10-0fvr-3190000000-f83e568356ec58491bc12017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cubenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cubenol 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 - Cubenol 10V, Positive-QTOFsplash10-0ab9-0090000000-406604020c501d35e9822017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cubenol 20V, Positive-QTOFsplash10-0a4i-5980000000-2c28730cb04084655e962017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cubenol 40V, Positive-QTOFsplash10-0a4i-9500000000-90ba461d8573314d6c9a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cubenol 10V, Negative-QTOFsplash10-00di-0090000000-349e104d07014abe41b72017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cubenol 20V, Negative-QTOFsplash10-00di-0090000000-ea2e986175b85dcbef8d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cubenol 40V, Negative-QTOFsplash10-0a4i-0930000000-56d4b9d05344f8d1b41f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cubenol 10V, Positive-QTOFsplash10-00di-0490000000-9da1b8bcf0df5ff0c5802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cubenol 20V, Positive-QTOFsplash10-0ab9-7960000000-48cd9da92a8924bbe71c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cubenol 40V, Positive-QTOFsplash10-0006-9200000000-ceb885fcaa71b27c984c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cubenol 10V, Negative-QTOFsplash10-00di-0090000000-ab61d8a2af41e6ed2e492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cubenol 20V, Negative-QTOFsplash10-00di-0090000000-ab61d8a2af41e6ed2e492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cubenol 40V, Negative-QTOFsplash10-014i-0490000000-6a34466c183c535801992021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11770062
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 References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.