Hmdb loader

Showing metabocard for 5-hydroxycalamenene (HMDB0303912)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:35:37 UTC
Update Date2021-09-24 05:35:37 UTC
HMDB IDHMDB0303912
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-hydroxycalamenene
Description(+)-8-hydroxycalamenene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on (+)-8-hydroxycalamenene.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303912 (5-hydroxycalamenene)


  Mrv1533007131514012D          

 18 19  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  6  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  1  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  6  0  0  0
M  END
Download

3D MOL for HMDB0303912 (5-hydroxycalamenene)

HMDB0303912
     RDKit          3D
5-hydroxycalamenene
 38 39  0  0  0  0  0  0  0  0999 V2000
    2.4537   -3.3734   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -1.9409   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -0.9357    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    0.3881    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    1.3299    0.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    0.6835   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -0.3238   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -1.6139   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848    0.0191   -0.3484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1830   -1.0424   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -0.4482   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -1.5390    1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    1.1994    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    2.3995    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    2.1158    0.0778 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4048    2.9150   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -3.5037    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -3.7181   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -4.0178    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -1.1846    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384    2.3255    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159   -2.3835   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    0.4422   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -1.9133   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915    0.2001   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982   -1.2855   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485    0.0478    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -1.0339    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -2.6314    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -1.4013    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    0.9690    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    1.4577    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    3.2393    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543    2.6610   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.5198    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    2.2868   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    3.2311   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    3.8598   -0.6789 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
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8  2  1  0
 15  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  5 21  1  0
  8 22  1  0
  9 23  1  6
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  1
 16 36  1  0
 16 37  1  0
 16 38  1  0
M  END
Download

3D SDF for HMDB0303912 (5-hydroxycalamenene)


  Mrv1533007131514012D          

 18 19  0  0  1  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -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  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  6  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  1  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0303912

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(C)CC[C@]([H])(C(C)C)C2=C1C(O)=CC(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3/t11-,12+/m0/s1

> <INCHI_KEY>
FDMKIGKOMRSCAW-NWDGAFQWSA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.34

> <EXACT_MASS>
218.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.65314259301826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
4.940982043666668

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.632987011727066

> <JCHEM_PKA_STRONGEST_BASIC>
-5.235754011227244

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
68.8091

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-hydroxycalamenene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303912 (5-hydroxycalamenene)

HMDB0303912
     RDKit          3D
5-hydroxycalamenene
 38 39  0  0  0  0  0  0  0  0999 V2000
    2.4537   -3.3734   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -1.9409   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -0.9357    0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    0.3881    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    1.3299    0.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292    0.6835   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -0.3238   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -1.6139   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848    0.0191   -0.3484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1830   -1.0424   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -0.4482   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -1.5390    1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    1.1994    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    2.3995    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    2.1158    0.0778 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4048    2.9150   -1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -3.5037    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -3.7181   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7476   -4.0178    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -1.1846    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384    2.3255    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159   -2.3835   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    0.4422   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -1.9133   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5915    0.2001   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982   -1.2855   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9485    0.0478    0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192   -1.0339    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -2.6314    1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883   -1.4013    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    0.9690    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    1.4577    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    3.2393    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543    2.6610   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.5198    1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    2.2868   -1.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    3.2311   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    3.8598   -0.6789 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
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8  2  1  0
 15  6  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  5 21  1  0
  8 22  1  0
  9 23  1  6
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  1
 16 36  1  0
 16 37  1  0
 16 38  1  0
M  END
Download

PDB for HMDB0303912 (5-hydroxycalamenene)

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      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.000   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      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0       1.334   5.390   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5    6   11                                                       
CONECT    6    5   12                                                       
CONECT    7   10   13                                                       
CONECT    8   10   14                                                       
CONECT    9    1    2   12                                                  
CONECT   10    3    7    8                                                  
CONECT   11    4    5   15   17                                             
CONECT   12    6    9   13   18                                             
CONECT   13    7   12   15                                                  
CONECT   14    8   15   16                                                  
CONECT   15   11   13   14                                                  
CONECT   16   14                                                            
CONECT   17   11                                                            
CONECT   18   12                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
Download

3D PDB for HMDB0303912 (5-hydroxycalamenene)

COMPND    HMDB0303912
HETATM    1  C1  UNL     1       2.454  -3.373  -0.213  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.015  -1.941  -0.136  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.918  -0.936   0.069  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.491   0.388   0.138  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.462   1.330   0.346  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.129   0.684  -0.005  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.214  -0.324  -0.211  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.699  -1.614  -0.269  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.185   0.019  -0.348  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.183  -1.042  -0.080  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.581  -0.448  -0.288  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.162  -1.539   1.352  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.424   1.199   0.608  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.696   2.400   0.046  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.778   2.116   0.078  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.405   2.915  -1.045  1.00  0.00           C  
HETATM   17  H1  UNL     1       3.455  -3.504   0.251  1.00  0.00           H  
HETATM   18  H2  UNL     1       2.544  -3.718  -1.255  1.00  0.00           H  
HETATM   19  H3  UNL     1       1.748  -4.018   0.347  1.00  0.00           H  
HETATM   20  H4  UNL     1       3.979  -1.185   0.179  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.338   2.326   0.424  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.016  -2.384  -0.429  1.00  0.00           H  
HETATM   23  H7  UNL     1      -1.353   0.442  -1.359  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.145  -1.913  -0.727  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.591   0.200  -1.175  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.298  -1.286  -0.516  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.948   0.048   0.637  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.919  -1.034   1.981  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.399  -2.631   1.415  1.00  0.00           H  
HETATM   30  H14 UNL     1      -1.188  -1.401   1.839  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.934   0.969   1.586  1.00  0.00           H  
HETATM   32  H16 UNL     1      -2.476   1.458   0.693  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.896   3.239   0.763  1.00  0.00           H  
HETATM   34  H18 UNL     1      -1.054   2.661  -0.976  1.00  0.00           H  
HETATM   35  H19 UNL     1       1.214   2.520   1.019  1.00  0.00           H  
HETATM   36  H20 UNL     1       2.111   2.287  -1.630  1.00  0.00           H  
HETATM   37  H21 UNL     1       0.630   3.231  -1.778  1.00  0.00           H  
HETATM   38  H22 UNL     1       1.864   3.860  -0.679  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    8
CONECT    3    4   20
CONECT    4    5    6    6
CONECT    5   21
CONECT    6    7   15
CONECT    7    8    8    9
CONECT    8   22
CONECT    9   10   13   23
CONECT   10   11   12   24
CONECT   11   25   26   27
CONECT   12   28   29   30
CONECT   13   14   31   32
CONECT   14   15   33   34
CONECT   15   16   35
CONECT   16   36   37   38
END
Download

SMILES for HMDB0303912 (5-hydroxycalamenene)

[H][C@]1(C)CC[C@]([H])(C(C)C)C2=C1C(O)=CC(C)=C2
Download

INCHI for HMDB0303912 (5-hydroxycalamenene)

InChI=1S/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3/t11-,12+/m0/s1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(+)-HydroxycalameneneChEBI
8-HydroxycalameneneMeSH
Chemical FormulaC15H22O
Average Molecular Weight218.34
Monoisotopic Molecular Weight218.167065328
IUPAC Name(5R,8S)-3,8-dimethyl-5-(propan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol
Traditional Name(+)-hydroxycalamenene
CAS Registry NumberNot Available
SMILES
[H][C@]1(C)CC[C@]([H])(C(C)C)C2=C1C(O)=CC(C)=C2
InChI Identifier
InChI=1S/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3/t11-,12+/m0/s1
InChI KeyFDMKIGKOMRSCAW-NWDGAFQWSA-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
  • Tetralin
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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
logP4.82ALOGPS
logP4.94ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)10.63ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity68.81 m³·mol⁻¹ChemAxon
Polarizability26.65 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
AllCCS[M+H]+149.00632859911
AllCCS[M+H-H2O]+145.11332859911
AllCCS[M+Na]+153.6732859911
AllCCS[M+NH4]+152.62732859911
AllCCS[M-H]-158.00632859911
AllCCS[M+Na-2H]-158.28132859911
AllCCS[M+HCOO]-158.68632859911
DeepCCS[M+H]+161.15230932474
DeepCCS[M-H]-158.79430932474
DeepCCS[M-2H]-192.64130932474
DeepCCS[M+Na]+167.83230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-hydroxycalamenene 10V, Positive-QTOFsplash10-014i-0190000000-24b5bc94b6903cc374f32019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-hydroxycalamenene 20V, Positive-QTOFsplash10-0cdi-7930000000-5f50db843d1410902e882019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-hydroxycalamenene 40V, Positive-QTOFsplash10-0pb9-9500000000-8b9e0fa38f2aede4f06e2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-hydroxycalamenene 10V, Negative-QTOFsplash10-014i-0090000000-04dd4f60c000b0e720852019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-hydroxycalamenene 20V, Negative-QTOFsplash10-014i-0090000000-f6ab97313e4010eb305d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-hydroxycalamenene 40V, Negative-QTOFsplash10-0fg9-0920000000-c65b67f599e5ea9e354e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-hydroxycalamenene 10V, Negative-QTOFsplash10-014i-0090000000-868e2fb00a2cfbf6c5292021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-hydroxycalamenene 20V, Negative-QTOFsplash10-014i-0090000000-868e2fb00a2cfbf6c5292021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-hydroxycalamenene 40V, Negative-QTOFsplash10-0002-0900000000-2e69e316b6c07b9a51af2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-hydroxycalamenene 10V, Positive-QTOFsplash10-014i-0190000000-7f3241666e468e967d322021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-hydroxycalamenene 20V, Positive-QTOFsplash10-0cdr-1930000000-9c62c4e4760ab6f6ac992021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-hydroxycalamenene 40V, Positive-QTOFsplash10-0a4i-5900000000-78fbea59b3d5bf88378a2021-10-21Wishart 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 IDFDB029770
KNApSAcK IDC00002996
Chemspider ID390945
KEGG Compound IDC09938
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound442519
PDB IDNot Available
ChEBI ID8
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