Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 02:50:50 UTC

Update Date

2021-09-24 02:50:51 UTC

HMDB ID

HMDB0303564

Secondary Accession Numbers

None

Metabolite Identification

Common Name

T-Muurolol

Description

T-muurolol, also known as 10-epi-alpha-muurolol or alpha-epi-muurolol, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. T-muurolol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). T-muurolol is a herbal, spicy, and weak spice tasting compound found in allspice, lemon balm, and white mustard, which makes T-muurolol a potential biomarker for the consumption of these food products.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0303564
     RDKit          3D
T-Muurolol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -2.4636    3.2325    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    1.8970   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    1.7093   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    0.3927   -0.7289 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1827    0.1801    0.1500 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4935    0.5797   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    2.0386   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.3151    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -1.2051    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -2.0151    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896   -2.0709   -0.5213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6169   -3.0418   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147   -2.4932   -1.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -0.6869   -0.8437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2428   -0.4718   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288    0.8124   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258    3.3427   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429    3.3551    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    4.0551   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    2.5623   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135    0.6114   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    0.8617    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -0.0811   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    2.7078   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    2.1994   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    2.2180   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    0.6389    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186    0.9472    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826   -0.7268    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -1.7529   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -1.1615    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   -1.6382    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -3.0530    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -4.0750   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330   -2.9828   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -2.9801    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356   -3.4950   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652   -0.7448   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434   -0.4289    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -1.3050   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976    0.8042   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885    0.9485    0.2534 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  6
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 14  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  6
  5 22  1  1
  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
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  6
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

  Mrv1652309272007312D          

 18 19  0  0  0  0            999 V2000
 9998.915410001.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.200910001.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.630010001.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.769010000.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.627910000.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.914810000.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.200310000.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.629310000.1369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.340410000.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3404 9998.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0549 9999.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.054910000.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6284 9998.5988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2003 9999.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6293 9999.3118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.3983 9998.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4409 9998.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9148 9998.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  4  1  0  0  0  0
  6  1  1  1  0  0  0
  9  8  1  0  0  0  0
  8  5  1  1  0  0  0
 15 13  1  1  0  0  0
 14 18  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  6  0  0  0
 18 16  1  1  0  0  0
  7 14  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303564

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m0/s1

> <INCHI_KEY>
LHYHMMRYTDARSZ-AJNGGQMLSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.409905708662343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.538719954

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5880059181230378

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
69.4305

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303564
     RDKit          3D
T-Muurolol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -2.4636    3.2325    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    1.8970   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    1.7093   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    0.3927   -0.7289 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1827    0.1801    0.1500 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4935    0.5797   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    2.0386   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.3151    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -1.2051    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -2.0151    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896   -2.0709   -0.5213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6169   -3.0418   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147   -2.4932   -1.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -0.6869   -0.8437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2428   -0.4718   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288    0.8124   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258    3.3427   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429    3.3551    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    4.0551   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    2.5623   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135    0.6114   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    0.8617    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -0.0811   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    2.7078   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    2.1994   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    2.2180   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    0.6389    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186    0.9472    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826   -0.7268    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -1.7529   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -1.1615    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   -1.6382    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -3.0530    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -4.0750   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330   -2.9828   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -2.9801    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356   -3.4950   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652   -0.7448   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434   -0.4289    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -1.3050   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976    0.8042   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885    0.9485    0.2534 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  6
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 14  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  6
  5 22  1  1
  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
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  6
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8664.6428669.245   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8663.3088670.015   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8665.9768670.015   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8669.9698667.697   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0    8665.9728668.471   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0    8664.6418667.692   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8663.3078666.922   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8665.9758666.922   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8667.3028667.692   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8667.3028664.612   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8668.6368665.382   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8668.6368666.922   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0    8665.9738664.051   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0    8663.3078665.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.9758665.382   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8663.6778663.410   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    8665.6238663.428   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8664.6418664.612   0.000  0.00  0.00           C+0
CONECT    1    2    3    6                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4   12                                                            
CONECT    5    8                                                            
CONECT    6    7    8    1                                                  
CONECT    7    6   14                                                       
CONECT    8    6    9    5   15                                             
CONECT    9   12    8                                                       
CONECT   10   11   15                                                       
CONECT   11   10   12                                                       
CONECT   12    9   11    4                                                  
CONECT   13   15                                                            
CONECT   14   18    7                                                       
CONECT   15   13   18    8   10                                             
CONECT   16   18                                                            
CONECT   17   18                                                            
CONECT   18   14   15   17   16                                             
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0303564
HETATM    1  C1  UNL     1      -2.464   3.233   0.203  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.906   1.897  -0.196  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.618   1.709  -0.331  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.011   0.393  -0.729  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.183   0.180   0.150  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.493   0.580  -0.548  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.483   2.039  -0.943  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.641   0.315   0.400  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.410  -1.205   0.654  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.162  -2.015   0.866  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.490  -2.071  -0.521  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.617  -3.042  -0.449  1.00  0.00           C  
HETATM   13  O1  UNL     1       0.515  -2.493  -1.395  1.00  0.00           O  
HETATM   14  C13 UNL     1      -0.976  -0.687  -0.844  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.243  -0.472  -0.010  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.929   0.812  -0.422  1.00  0.00           C  
HETATM   17  H1  UNL     1      -3.526   3.343  -0.107  1.00  0.00           H  
HETATM   18  H2  UNL     1      -2.443   3.355   1.303  1.00  0.00           H  
HETATM   19  H3  UNL     1      -1.910   4.055  -0.317  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.028   2.562  -0.141  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.413   0.611  -1.766  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.150   0.862   1.052  1.00  0.00           H  
HETATM   23  H7  UNL     1       2.598  -0.081  -1.413  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.420   2.708  -0.088  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.767   2.199  -1.750  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.500   2.218  -1.399  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.367   0.639   1.445  1.00  0.00           H  
HETATM   28  H12 UNL     1       4.519   0.947   0.129  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.983  -0.727   0.383  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.005  -1.753  -0.135  1.00  0.00           H  
HETATM   31  H15 UNL     1       1.974  -1.161   1.610  1.00  0.00           H  
HETATM   32  H16 UNL     1      -0.507  -1.638   1.634  1.00  0.00           H  
HETATM   33  H17 UNL     1       0.495  -3.053   1.112  1.00  0.00           H  
HETATM   34  H18 UNL     1      -1.165  -4.075  -0.474  1.00  0.00           H  
HETATM   35  H19 UNL     1      -2.333  -2.983  -1.285  1.00  0.00           H  
HETATM   36  H20 UNL     1      -2.108  -2.980   0.551  1.00  0.00           H  
HETATM   37  H21 UNL     1       0.536  -3.495  -1.310  1.00  0.00           H  
HETATM   38  H22 UNL     1      -1.365  -0.745  -1.905  1.00  0.00           H  
HETATM   39  H23 UNL     1      -2.043  -0.429   1.059  1.00  0.00           H  
HETATM   40  H24 UNL     1      -2.925  -1.305  -0.282  1.00  0.00           H  
HETATM   41  H25 UNL     1      -3.298   0.804  -1.450  1.00  0.00           H  
HETATM   42  H26 UNL     1      -3.789   0.949   0.253  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3   16
CONECT    3    4   20
CONECT    4    5   14   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   14
CONECT   12   34   35   36
CONECT   13   37
CONECT   14   15   38
CONECT   15   16   39   40
CONECT   16   41   42
END

HMDB0303564
     RDKit          3D
T-Muurolol
 42 43  0  0  0  0  0  0  0  0999 V2000
   -2.4636    3.2325    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    1.8970   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    1.7093   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    0.3927   -0.7289 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1827    0.1801    0.1500 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4935    0.5797   -0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    2.0386   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.3151    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -1.2051    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -2.0151    0.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4896   -2.0709   -0.5213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6169   -3.0418   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147   -2.4932   -1.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9760   -0.6869   -0.8437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2428   -0.4718   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288    0.8124   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258    3.3427   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429    3.3551    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    4.0551   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    2.5623   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135    0.6114   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    0.8617    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -0.0811   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    2.7078   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    2.1994   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    2.2180   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    0.6389    1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186    0.9472    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826   -0.7268    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -1.7529   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -1.1615    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   -1.6382    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4954   -3.0530    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -4.0750   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330   -2.9828   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -2.9801    0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356   -3.4950   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652   -0.7448   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0434   -0.4289    1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250   -1.3050   -0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976    0.8042   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7885    0.9485    0.2534 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  6
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16  2  1  0
 14  4  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  6
  5 22  1  1
  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
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  6
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-Epi-alpha-muurolol	ChEBI
alpha-Epi-muurolol	ChEBI
Epi-alpha-muurolol	ChEBI
T-Muurolol	ChEBI
10-Epi-a-muurolol	Generator
10-Epi-α-muurolol	Generator
a-Epi-muurolol	Generator
Α-epi-muurolol	Generator
Epi-a-muurolol	Generator
Epi-α-muurolol	Generator
1beta,10betaH-Cadin-4-en-10-ol	PhytoBank
1β,10βH-Cadin-4-en-10-ol	PhytoBank
(-)-T-Muurolol	PhytoBank
(-)-tau-Muurolol	PhytoBank
tau-Muurolol	PhytoBank

Chemical Formula

C₁₅H₂₆O

Average Molecular Weight

222.3663

Monoisotopic Molecular Weight

222.198365454

IUPAC Name

(1S,4S,4aR,8aS)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol

Traditional Name

(1S,4S,4aR,8aS)-4-isopropyl-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m0/s1

InChI Key

LHYHMMRYTDARSZ-AJNGGQMLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cadinane sesquiterpenoid
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Exogenous (HMDB: HMDB0303564)

Food

Herb and spice

Spice

Allspice (FooDB: FOOD00287)
White mustard (FooDB: FOOD00413)

Herb

Lemon balm (FooDB: FOOD00108)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.52	ALOGPS
logP	3.54	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-0.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	69.43 m³·mol⁻¹	ChemAxon
Polarizability	27.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	152.634	32859911
AllCCS	[M+H-H2O]+	148.902	32859911
AllCCS	[M+Na]+	157.102	32859911
AllCCS	[M+NH4]+	156.103	32859911
AllCCS	[M-H]-	160.714	32859911
AllCCS	[M+Na-2H]-	161.354	32859911
AllCCS	[M+HCOO]-	162.161	32859911
DeepCCS	[M-2H]-	195.06	30932474
DeepCCS	[M+Na]+	169.897	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T-Muurolol 10V, Positive-QTOF	splash10-0ab9-0290000000-3a51aea96731a5cc8f97	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T-Muurolol 20V, Positive-QTOF	splash10-0c00-5960000000-eaf0d906d2502a8a38c5	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T-Muurolol 40V, Positive-QTOF	splash10-0gbm-9700000000-cb13ceb1a7ecb03c3913	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T-Muurolol 10V, Negative-QTOF	splash10-00di-0090000000-af28dc9112303b3e81b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T-Muurolol 20V, Negative-QTOF	splash10-00di-0090000000-c80407f6233208a122f6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T-Muurolol 40V, Negative-QTOF	splash10-0bvi-2940000000-59e13730281456be76a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T-Muurolol 10V, Positive-QTOF	splash10-00di-0490000000-72676274303cdcc9c066	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T-Muurolol 20V, Positive-QTOF	splash10-006t-5920000000-29f3c53283c49d674b00	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T-Muurolol 40V, Positive-QTOF	splash10-014v-9300000000-f806aad89e6066edfd27	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T-Muurolol 10V, Negative-QTOF	splash10-00di-0090000000-ab61d8a2af41e6ed2e49	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T-Muurolol 20V, Negative-QTOF	splash10-00di-0090000000-9427e9ff4d97889ac059	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - T-Muurolol 40V, Negative-QTOF	splash10-0udi-0190000000-45352a4df7314a06ea47	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015570

KNApSAcK ID

C00020154

Chemspider ID

2341413

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

132906

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1103341

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for T-Muurolol (HMDB0303564)

MOL for HMDB0303564 (T-Muurolol)

3D MOL for HMDB0303564 (T-Muurolol)

3D SDF for HMDB0303564 (T-Muurolol)

3D-SDF for HMDB0303564 (T-Muurolol)

PDB for HMDB0303564 (T-Muurolol)

3D PDB for HMDB0303564 (T-Muurolol)

SMILES for HMDB0303564 (T-Muurolol)

INCHI for HMDB0303564 (T-Muurolol)

Structure for HMDB0303564 (T-Muurolol)

3D Structure for HMDB0303564 (T-Muurolol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra