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Showing metabocard for trans-Muurola-4(14),5-diene (HMDB0061841)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:55:40 UTC
Update Date2022-03-07 03:17:48 UTC
HMDB IDHMDB0061841
Secondary Accession Numbers
  • HMDB61841
Metabolite Identification
Common Nametrans-Muurola-4(14),5-diene
Descriptiontrans-Muurola-4(14),5-diene belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. trans-Muurola-4(14),5-diene is possibly neutral.
Structure
Data?1563866237
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061841 (trans-Muurola-4(14),5-diene)


  Mrv0541 10081412322D          

 18 19  0  0  1  0            999 V2000
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    2.8579    0.0000    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
    3.5724    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
    3.5724    2.0625    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
    2.8579    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
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  2  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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  6  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  1  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 12 16  1  1  0  0  0
 13 17  1  6  0  0  0
 18 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061841 (trans-Muurola-4(14),5-diene)

HMDB0061841
     RDKit          3D
trans-Muurola-4(14),5-diene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -1.0343    3.5315    1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085    2.3898    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    1.4941    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.3518   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.1209   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    0.8834   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605    2.0057   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -1.3172    0.0219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0355   -2.4459   -0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -1.7815    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775   -1.8763    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -0.6098   -0.1524 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4328   -0.0618    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    1.1595   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.0829    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    4.1827    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    3.8155    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    1.7996    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -0.5112   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680    0.3477   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    1.3132   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    1.8036    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681    2.9294   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -1.0244    0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743   -2.2778   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012   -2.4507   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -3.3996   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -1.1309    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -2.7975    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166   -2.2308    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -2.6959   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -0.7749   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582    0.1617    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    0.9210   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    1.4816   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706    1.9625    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319   -1.4828   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -0.5719    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732   -1.8892    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  7  2  1  0
 12  4  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  1
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  6
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END
Download

3D SDF for HMDB0061841 (trans-Muurola-4(14),5-diene)


  Mrv0541 10081412322D          

 18 19  0  0  1  0            999 V2000
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    2.8579    0.0000    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
    3.5724    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
    3.5724    2.0625    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
    2.8579    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
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  2  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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 H   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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  4  1  6  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  1  0  0  0
 14  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 12 16  1  1  0  0  0
 13 17  1  6  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061841

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(C)CC[C@]([H])(C(C)C)C2=CC(=C)CCC12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13+,14?/m0/s1

> <INCHI_KEY>
RNDFUOKDULDZPR-WLDKUNSKSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
26.35023632960779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S)-4-methyl-7-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
4.506281368000001

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.52590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R)-4-isopropyl-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061841 (trans-Muurola-4(14),5-diene)

HMDB0061841
     RDKit          3D
trans-Muurola-4(14),5-diene
 39 40  0  0  0  0  0  0  0  0999 V2000
   -1.0343    3.5315    1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085    2.3898    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0323    1.4941    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.3518   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.1209   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    0.8834   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605    2.0057   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -1.3172    0.0219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0355   -2.4459   -0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -1.7815    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775   -1.8763    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -0.6098   -0.1524 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4328   -0.0618    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    1.1595   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.0829    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773    4.1827    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    3.8155    1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    1.7996    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -0.5112   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680    0.3477   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038    1.3132   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116    1.8036    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7681    2.9294   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -1.0244    0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9743   -2.2778   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012   -2.4507   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -3.3996   -0.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -1.1309    1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161   -2.7975    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166   -2.2308    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515   -2.6959   -0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628   -0.7749   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582    0.1617    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    0.9210   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    1.4816   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706    1.9625    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319   -1.4828   -0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159   -0.5719    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732   -1.8892    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  7  2  1  0
 12  4  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  1
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  6
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
M  END
Download

PDB for HMDB0061841 (trans-Muurola-4(14),5-diene)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   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       6.668   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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       6.668   5.390   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    5   14                                                       
CONECT    8    6   13                                                       
CONECT    9   11   15                                                       
CONECT   10    1    2   13                                                  
CONECT   11    3    5    9                                                  
CONECT   12    4    6   14   16                                             
CONECT   13    8   10   15   17                                             
CONECT   14    7   12   15   18                                             
CONECT   15    9   13   14                                                  
CONECT   16   12                                                            
CONECT   17   13                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END
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3D PDB for HMDB0061841 (trans-Muurola-4(14),5-diene)

COMPND    HMDB0061841
HETATM    1  C1  UNL     1      -1.034   3.532   1.248  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.108   2.390   0.620  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.032   1.494   0.553  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.002   0.352  -0.060  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.217  -0.121  -0.738  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.275   0.883  -0.977  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.361   2.006  -0.026  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.743  -1.317   0.022  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.036  -2.446  -0.940  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.722  -1.781   1.021  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.678  -1.876   0.473  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.153  -0.610  -0.152  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.433  -0.062   0.340  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.782   1.160  -0.494  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.524  -1.083   0.095  1.00  0.00           C  
HETATM   16  H1  UNL     1      -1.877   4.183   1.292  1.00  0.00           H  
HETATM   17  H2  UNL     1      -0.119   3.816   1.723  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.949   1.800   1.040  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.906  -0.511  -1.752  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.268   0.348  -0.979  1.00  0.00           H  
HETATM   21  H6  UNL     1      -2.204   1.313  -2.018  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.112   1.804   0.793  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.768   2.929  -0.532  1.00  0.00           H  
HETATM   24  H9  UNL     1      -2.679  -1.024   0.547  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.974  -2.278  -1.499  1.00  0.00           H  
HETATM   26  H11 UNL     1      -1.201  -2.451  -1.684  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.094  -3.400  -0.380  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.728  -1.131   1.937  1.00  0.00           H  
HETATM   29  H14 UNL     1      -1.016  -2.797   1.351  1.00  0.00           H  
HETATM   30  H15 UNL     1       1.317  -2.231   1.307  1.00  0.00           H  
HETATM   31  H16 UNL     1       0.651  -2.696  -0.296  1.00  0.00           H  
HETATM   32  H17 UNL     1       1.263  -0.775  -1.266  1.00  0.00           H  
HETATM   33  H18 UNL     1       2.458   0.162   1.424  1.00  0.00           H  
HETATM   34  H19 UNL     1       3.590   0.921  -1.250  1.00  0.00           H  
HETATM   35  H20 UNL     1       1.921   1.482  -1.123  1.00  0.00           H  
HETATM   36  H21 UNL     1       3.171   1.962   0.163  1.00  0.00           H  
HETATM   37  H22 UNL     1       3.532  -1.483  -0.920  1.00  0.00           H  
HETATM   38  H23 UNL     1       4.516  -0.572   0.269  1.00  0.00           H  
HETATM   39  H24 UNL     1       3.473  -1.889   0.869  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3    7
CONECT    3    4    4   18
CONECT    4    5   12
CONECT    5    6    8   19
CONECT    6    7   20   21
CONECT    7   22   23
CONECT    8    9   10   24
CONECT    9   25   26   27
CONECT   10   11   28   29
CONECT   11   12   30   31
CONECT   12   13   32
CONECT   13   14   15   33
CONECT   14   34   35   36
CONECT   15   37   38   39
END
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SMILES for HMDB0061841 (trans-Muurola-4(14),5-diene)

[H][C@]1(C)CC[C@]([H])(C(C)C)C2=CC(=C)CCC12[H]
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INCHI for HMDB0061841 (trans-Muurola-4(14),5-diene)

InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13+,14?/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H24
Average Molecular Weight204.3511
Monoisotopic Molecular Weight204.187800768
IUPAC Name(1R,4S)-4-methyl-7-methylidene-1-(propan-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
Traditional Name(1S,4R)-4-isopropyl-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalene
CAS Registry NumberNot Available
SMILES
[H][C@]1(C)CC[C@]([H])(C(C)C)C2=CC(=C)CCC12[H]
InChI Identifier
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13+,14?/m0/s1
InChI KeyRNDFUOKDULDZPR-WLDKUNSKSA-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
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
Water Solubility0.0054 g/LALOGPS
logP5.48ALOGPS
logP4.51ChemAxon
logS-4.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity67.53 m³·mol⁻¹ChemAxon
Polarizability26.35 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]+149.48331661259
DarkChem[M-H]-146.81931661259
DeepCCS[M-2H]-191.04530932474
DeepCCS[M+Na]+166.27230932474
AllCCS[M+H]+148.132859911
AllCCS[M+H-H2O]+144.232859911
AllCCS[M+NH4]+151.732859911
AllCCS[M+Na]+152.832859911
AllCCS[M-H]-156.432859911
AllCCS[M+Na-2H]-157.032859911
AllCCS[M+HCOO]-157.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
trans-Muurola-4(14),5-diene[H][C@]1(C)CC[C@]([H])(C(C)C)C2=CC(=C)CCC12[H]1664.9Standard polar33892256
trans-Muurola-4(14),5-diene[H][C@]1(C)CC[C@]([H])(C(C)C)C2=CC(=C)CCC12[H]1465.0Standard non polar33892256
trans-Muurola-4(14),5-diene[H][C@]1(C)CC[C@]([H])(C(C)C)C2=CC(=C)CCC12[H]1447.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - trans-Muurola-4(14),5-diene GC-MS (Non-derivatized) - 70eV, Positivesplash10-02dv-3900000000-2f7390ef053a22b4d3112017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - trans-Muurola-4(14),5-diene 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 - trans-Muurola-4(14),5-diene 10V, Positive-QTOFsplash10-0a4i-0290000000-b1d25e8730fdc6930dfe2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Muurola-4(14),5-diene 20V, Positive-QTOFsplash10-0bta-3930000000-2589ff616627a403e75b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Muurola-4(14),5-diene 40V, Positive-QTOFsplash10-0bvj-6900000000-90a5c7007d491febd2242017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Muurola-4(14),5-diene 10V, Negative-QTOFsplash10-0udi-0090000000-d152fc70a44a839d2ca32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Muurola-4(14),5-diene 20V, Negative-QTOFsplash10-0udi-0090000000-fa4e925595ae049200262017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Muurola-4(14),5-diene 40V, Negative-QTOFsplash10-000i-0910000000-968b318a6e8419ee4efd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Muurola-4(14),5-diene 10V, Negative-QTOFsplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Muurola-4(14),5-diene 20V, Negative-QTOFsplash10-0udi-0090000000-7ccf03fa1149a1e9f55f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Muurola-4(14),5-diene 40V, Negative-QTOFsplash10-0f6t-0930000000-897c9d9a5d9626e61bfc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Muurola-4(14),5-diene 10V, Positive-QTOFsplash10-0a4i-2390000000-c95ce47ce15b3d144c3c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Muurola-4(14),5-diene 20V, Positive-QTOFsplash10-0596-9620000000-ab6987bb74f0d1fff47f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - trans-Muurola-4(14),5-diene 40V, Positive-QTOFsplash10-0006-9200000000-e12a90643d4874822b092021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
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 Compound91747125
PDB IDNot Available
ChEBI ID88632
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.