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Showing metabocard for 8-hydroxy-(+)-delta-cadinene (HMDB0304247)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:20:30 UTC
Update Date2021-09-24 08:20:30 UTC
HMDB IDHMDB0304247
Secondary Accession NumbersNone
Metabolite Identification
Common Name8-hydroxy-(+)-delta-cadinene
Description8-hydroxy-(+)-delta-cadinene is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 8-hydroxy-(+)-delta-cadinene is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 8-hydroxy-(+)-delta-cadinene can be found in a number of food items such as chinese mustard, chinese chestnut, chanterelle, and millet, which makes 8-hydroxy-(+)-delta-cadinene a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304247 (8-hydroxy-(+)-delta-cadinene)


  Mrv1533005141521412D          

 16 17  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -0.7145   -0.4125    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
    0.0000   -1.6500    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
    0.7145   -0.4125    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
    2.1434   -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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
  3  8  1  0  0  0  0
  6 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304247 (8-hydroxy-(+)-delta-cadinene)

HMDB0304247
     RDKit          3D
8-hydroxy-(+)-delta-cadinene
 40 41  0  0  0  0  0  0  0  0999 V2000
   -1.4330   -3.4775   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -2.0073   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -1.5861    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -0.1606    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    0.7539    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322    1.9881   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    2.8720   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    2.5936    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525    1.7057    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    0.2306    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -0.2601   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -1.7688   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    0.3490   -1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906    0.2754   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    0.3507    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -1.1347   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -3.7861    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   -3.7194   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   -4.0366    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -2.3087    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174    0.0183    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    2.5263   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898    2.8181   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185    3.9130   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    3.0485   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922    3.5141    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    1.9322    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530    1.9257    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -0.2411    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    0.0655    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -2.1956   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874   -2.0072   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103   -2.2176    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081    0.2844   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098    1.3429   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   -0.3064   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909    0.9139   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    0.5898    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750   -1.5947   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -1.2031   -1.8564 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  1  0
 14 16  1  0
 16  2  1  0
 10  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
M  END
Download

3D SDF for HMDB0304247 (8-hydroxy-(+)-delta-cadinene)


  Mrv1533005141521412D          

 16 17  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
   -0.7145   -0.4125    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
    0.0000   -1.6500    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
    0.7145   -0.4125    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
    2.1434   -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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
  3  8  1  0  0  0  0
  6 15  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304247

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1CCC(C)=C2C(O)CC(C)=CC12

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7,9,12-14,16H,5-6,8H2,1-4H3

> <INCHI_KEY>
NOCUZOKOOMNRCW-UHFFFAOYSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.356

> <EXACT_MASS>
220.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.266881654013503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.1738788060000003

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.901152659357752

> <JCHEM_PKA_STRONGEST_BASIC>
-1.092435826796919

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.8473

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-isopropyl-3,8-dimethyl-1,2,4a,5,6,7-hexahydronaphthalen-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0304247 (8-hydroxy-(+)-delta-cadinene)

HMDB0304247
     RDKit          3D
8-hydroxy-(+)-delta-cadinene
 40 41  0  0  0  0  0  0  0  0999 V2000
   -1.4330   -3.4775   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -2.0073   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -1.5861    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -0.1606    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    0.7539    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322    1.9881   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618    2.8720   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    2.5936    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525    1.7057    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    0.2306    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -0.2601   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726   -1.7688   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    0.3490   -1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1906    0.2754   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    0.3507    0.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -1.1347   -0.7968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -3.7861    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   -3.7194   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   -4.0366    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -2.3087    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174    0.0183    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    2.5263   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898    2.8181   -0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185    3.9130   -0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    3.0485   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922    3.5141    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    1.9322    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530    1.9257    1.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -0.2411    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    0.0655    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -2.1956   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874   -2.0072   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103   -2.2176    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0081    0.2844   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098    1.3429   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   -0.3064   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909    0.9139   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    0.5898    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1750   -1.5947   -0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -1.2031   -1.8564 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  1  0
 14 16  1  0
 16  2  1  0
 10  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
M  END
Download

PDB for HMDB0304247 (8-hydroxy-(+)-delta-cadinene)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9    3                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12                                                            
CONECT   14   10                                                            
CONECT   15    6                                                            
CONECT   16    2                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0304247 (8-hydroxy-(+)-delta-cadinene)

COMPND    HMDB0304247
HETATM    1  C1  UNL     1      -1.433  -3.477  -0.172  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.247  -2.007  -0.008  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.305  -1.586   0.820  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.060  -0.161   1.035  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.899   0.754   0.239  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.532   1.988  -0.015  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.462   2.872  -0.848  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.706   2.594   0.437  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.553   1.706   1.238  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.382   0.231   1.058  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.255  -0.260  -0.025  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.373  -1.769  -0.134  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.029   0.349  -1.389  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.191   0.275  -0.287  1.00  0.00           C  
HETATM   15  O1  UNL     1      -3.183   0.351   0.709  1.00  0.00           O  
HETATM   16  C15 UNL     1      -2.146  -1.135  -0.797  1.00  0.00           C  
HETATM   17  H1  UNL     1      -2.269  -3.786   0.511  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.769  -3.719  -1.218  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.499  -4.037   0.030  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.297  -2.309   1.356  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.417   0.018   2.110  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.504   2.526  -1.889  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.490   2.818  -0.434  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.119   3.913  -0.863  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.218   3.049  -0.450  1.00  0.00           H  
HETATM   26  H10 UNL     1       0.492   3.514   1.076  1.00  0.00           H  
HETATM   27  H11 UNL     1       1.410   1.932   2.337  1.00  0.00           H  
HETATM   28  H12 UNL     1       2.653   1.926   1.088  1.00  0.00           H  
HETATM   29  H13 UNL     1       1.799  -0.241   2.006  1.00  0.00           H  
HETATM   30  H14 UNL     1       3.306   0.066   0.254  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.541  -2.196  -0.688  1.00  0.00           H  
HETATM   32  H16 UNL     1       3.287  -2.007  -0.765  1.00  0.00           H  
HETATM   33  H17 UNL     1       2.610  -2.218   0.840  1.00  0.00           H  
HETATM   34  H18 UNL     1       1.008   0.284  -1.757  1.00  0.00           H  
HETATM   35  H19 UNL     1       2.510   1.343  -1.501  1.00  0.00           H  
HETATM   36  H20 UNL     1       2.628  -0.306  -2.095  1.00  0.00           H  
HETATM   37  H21 UNL     1      -2.491   0.914  -1.142  1.00  0.00           H  
HETATM   38  H22 UNL     1      -4.039   0.590   0.250  1.00  0.00           H  
HETATM   39  H23 UNL     1      -3.175  -1.595  -0.761  1.00  0.00           H  
HETATM   40  H24 UNL     1      -1.828  -1.203  -1.856  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   16
CONECT    3    4   20
CONECT    4    5   10   21
CONECT    5    6    6   14
CONECT    6    7    8
CONECT    7   22   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29
CONECT   11   12   13   30
CONECT   12   31   32   33
CONECT   13   34   35   36
CONECT   14   15   16   37
CONECT   15   38
CONECT   16   39   40
END
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SMILES for HMDB0304247 (8-hydroxy-(+)-delta-cadinene)

CC(C)C1CCC(C)=C2C(O)CC(C)=CC12
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INCHI for HMDB0304247 (8-hydroxy-(+)-delta-cadinene)

InChI=1S/C15H24O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7,9,12-14,16H,5-6,8H2,1-4H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H24O
Average Molecular Weight220.356
Monoisotopic Molecular Weight220.182715393
IUPAC Name3,8-dimethyl-5-(propan-2-yl)-1,2,4a,5,6,7-hexahydronaphthalen-1-ol
Traditional Name5-isopropyl-3,8-dimethyl-1,2,4a,5,6,7-hexahydronaphthalen-1-ol
CAS Registry NumberNot Available
SMILES
CC(C)C1CCC(C)=C2C(O)CC(C)=CC12
InChI Identifier
InChI=1S/C15H24O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7,9,12-14,16H,5-6,8H2,1-4H3
InChI KeyNOCUZOKOOMNRCW-UHFFFAOYSA-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
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
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
logP3.83ALOGPS
logP3.17ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)18.9ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity69.85 m³·mol⁻¹ChemAxon
Polarizability27.27 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]+152.25832859911
AllCCS[M+H-H2O]+148.42132859911
AllCCS[M+Na]+156.85432859911
AllCCS[M+NH4]+155.82732859911
AllCCS[M-H]-159.59732859911
AllCCS[M+Na-2H]-160.13632859911
AllCCS[M+HCOO]-160.83132859911
DeepCCS[M-2H]-187.75130932474
DeepCCS[M+Na]+163.20230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-hydroxy-(+)-delta-cadinene 10V, Positive-QTOFsplash10-0uk9-0190000000-9c9d785c1694ebe3bb372019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-hydroxy-(+)-delta-cadinene 20V, Positive-QTOFsplash10-0zmi-2940000000-2c051abce4feb159070d2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-hydroxy-(+)-delta-cadinene 40V, Positive-QTOFsplash10-0ap0-9800000000-932aa9e2fc5cf556f4482019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-hydroxy-(+)-delta-cadinene 10V, Negative-QTOFsplash10-014i-0090000000-0040b1e586b32c0688cf2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-hydroxy-(+)-delta-cadinene 20V, Negative-QTOFsplash10-014i-0090000000-726403c15e40d56bf69d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-hydroxy-(+)-delta-cadinene 40V, Negative-QTOFsplash10-0fbi-1920000000-4fc2e4ce4e36f22f97f22019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-hydroxy-(+)-delta-cadinene 10V, Negative-QTOFsplash10-014i-0090000000-4af4c4ee1c4acef7e18b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-hydroxy-(+)-delta-cadinene 20V, Negative-QTOFsplash10-014i-0090000000-660183aa8993244b87982021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-hydroxy-(+)-delta-cadinene 40V, Negative-QTOFsplash10-0pvr-0930000000-33852ddbad9d7c78dc392021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-hydroxy-(+)-delta-cadinene 10V, Positive-QTOFsplash10-00di-0390000000-986b94347e7807bc9a062021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-hydroxy-(+)-delta-cadinene 20V, Positive-QTOFsplash10-0h90-2890000000-4f4463c6f7a3c94e8cbf2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 8-hydroxy-(+)-delta-cadinene 40V, Positive-QTOFsplash10-0006-9500000000-73632a73cccf99bcbaff2021-10-21Wishart 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 IDFDB030632
KNApSAcK IDNot Available
Chemspider ID24785735
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available