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Showing metabocard for Humulenol I (HMDB0038211)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:29:28 UTC
Update Date2021-09-14 15:47:53 UTC
HMDB IDHMDB0038211
Secondary Accession Numbers
  • HMDB38211
Metabolite Identification
Common NameHumulenol I
DescriptionHumulenol I belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Humulenol I.
Structure
Data?1563863158
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038211 (Humulenol I)


  Mrv0541 05061310182D          

 16 16  0  0  0  0            999 V2000
    3.4006   -0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707    2.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066    1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100   -0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854    0.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    1.0170    0.0000 O   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
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038211 (Humulenol I)

HMDB0038211
     RDKit          3D
Humulenol I
 40 40  0  0  0  0  0  0  0  0999 V2000
   -0.5562    3.1630    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    2.1099   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    1.4228   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    0.9258    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -0.4598    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991   -1.5135    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540   -2.9174    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -1.2798    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -1.5215   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -1.0733   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -0.3044   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -0.9941    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -0.3150   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522    1.1401    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821    1.6918   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.8566   -2.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    3.5173    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    3.7353    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    2.2109   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387    0.6518   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522    1.5617    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    1.1805    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755   -0.7081    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -3.5555    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615   -3.2385   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650   -2.9670    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852   -0.3124    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -2.1054    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -2.0875   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -1.3177   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -2.0886    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -0.5261    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213   -0.8690    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -1.3485   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    0.4441   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -0.0613    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.7625    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    1.3412    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    2.6460   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    1.2029   -2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  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  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15  2  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 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
 14 38  1  0
 15 39  1  0
 16 40  1  0
M  END
Download

3D SDF for HMDB0038211 (Humulenol I)


  Mrv0541 05061310182D          

 16 16  0  0  0  0            999 V2000
    3.4006   -0.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989   -0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707    2.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066    1.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -1.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030   -1.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2335   -0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   -0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100   -0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854    0.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    1.0170    0.0000 O   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
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 12  1  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  2  0  0  0  0
 13  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038211

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C1=C\CCC(=C)C(O)CC(C)(C)\C=C/C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-12-7-5-9-13(2)14(16)11-15(3,4)10-6-8-12/h6-7,10,14,16H,2,5,8-9,11H2,1,3-4H3/b10-6-,12-7-

> <INCHI_KEY>
NMGJCQNNUTYSJJ-XDPIJNQUSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.3505

> <EXACT_MASS>
220.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.773692747036467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7Z)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-ol

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
3.705401708

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.064231708627513

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0211050506463248

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
71.99149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038211 (Humulenol I)

HMDB0038211
     RDKit          3D
Humulenol I
 40 40  0  0  0  0  0  0  0  0999 V2000
   -0.5562    3.1630    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428    2.1099   -0.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112    1.4228   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338    0.9258    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -0.4598    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991   -1.5135    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540   -2.9174    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -1.2798    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476   -1.5215   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541   -1.0733   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136   -0.3044   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472   -0.9941    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -0.3150   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522    1.1401    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7821    1.6918   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.8566   -2.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    3.5173    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    3.7353    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    2.2109   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387    0.6518   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3522    1.5617    0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    1.1805    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755   -0.7081    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -3.5555    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615   -3.2385   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5650   -2.9670    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852   -0.3124    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -2.1054    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -2.0875   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -1.3177   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -2.0886    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -0.5261    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213   -0.8690    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -1.3485   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    0.4441   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -0.0613    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.7625    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    1.3412    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    2.6460   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    1.2029   -2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  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  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15  2  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 10 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
 14 38  1  0
 15 39  1  0
 16 40  1  0
M  END
Download

PDB for HMDB0038211 (Humulenol I)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.348  -1.779   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.118  -1.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.305   4.036   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.506   3.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.392  -2.756   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.058   1.017   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.926  -2.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.169  -0.241   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.620  -1.258   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.413   2.416   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.848   1.223   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.814  -1.639   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.205  -0.650   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.346   0.883   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.879   2.556   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.812   1.898   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    5   12                                                       
CONECT    8    6   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   15                                                       
CONECT   11   14   15                                                       
CONECT   12    1    7    8                                                  
CONECT   13    2    9   14                                                  
CONECT   14   11   13   16                                                  
CONECT   15    3    4   10   11                                             
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0038211 (Humulenol I)

COMPND    HMDB0038211
HETATM    1  C1  UNL     1      -0.556   3.163   0.364  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.543   2.110  -0.426  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.811   1.423  -0.721  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.434   0.926   0.559  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.897  -0.460   0.522  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.099  -1.513   0.583  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.654  -2.917   0.539  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.629  -1.280   0.693  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.048  -1.521  -0.636  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.154  -1.073  -0.955  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.014  -0.304  -0.034  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.247  -0.994   1.304  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.417  -0.315  -0.689  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.652   1.140   0.124  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.782   1.692  -0.968  1.00  0.00           C  
HETATM   16  O1  UNL     1       0.654   0.857  -2.064  1.00  0.00           O  
HETATM   17  H1  UNL     1      -1.476   3.517   0.788  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.341   3.735   0.638  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.482   2.211  -1.180  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.739   0.652  -1.509  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.352   1.562   0.772  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.784   1.181   1.444  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.975  -0.708   0.438  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.894  -3.555   1.033  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.861  -3.238  -0.490  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.565  -2.967   1.196  1.00  0.00           H  
HETATM   27  H11 UNL     1      -0.485  -0.312   1.136  1.00  0.00           H  
HETATM   28  H12 UNL     1      -0.264  -2.105   1.365  1.00  0.00           H  
HETATM   29  H13 UNL     1      -0.603  -2.088  -1.408  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.486  -1.318  -1.987  1.00  0.00           H  
HETATM   31  H15 UNL     1       2.123  -2.089   1.220  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.672  -0.526   2.120  1.00  0.00           H  
HETATM   33  H17 UNL     1       3.321  -0.869   1.644  1.00  0.00           H  
HETATM   34  H18 UNL     1       3.544  -1.349  -1.065  1.00  0.00           H  
HETATM   35  H19 UNL     1       3.449   0.444  -1.505  1.00  0.00           H  
HETATM   36  H20 UNL     1       4.166  -0.061   0.095  1.00  0.00           H  
HETATM   37  H21 UNL     1       2.599   1.763   0.170  1.00  0.00           H  
HETATM   38  H22 UNL     1       1.223   1.341   1.152  1.00  0.00           H  
HETATM   39  H23 UNL     1       1.236   2.646  -1.374  1.00  0.00           H  
HETATM   40  H24 UNL     1       1.071   1.203  -2.887  1.00  0.00           H  
CONECT    1    2    2   17   18
CONECT    2    3   15
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6    6   23
CONECT    6    7    8
CONECT    7   24   25   26
CONECT    8    9   27   28
CONECT    9   10   10   29
CONECT   10   11   30
CONECT   11   12   13   14
CONECT   12   31   32   33
CONECT   13   34   35   36
CONECT   14   15   37   38
CONECT   15   16   39
CONECT   16   40
END
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SMILES for HMDB0038211 (Humulenol I)

C\C1=C\CCC(=C)C(O)CC(C)(C)\C=C/C1
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INCHI for HMDB0038211 (Humulenol I)

InChI=1S/C15H24O/c1-12-7-5-9-13(2)14(16)11-15(3,4)10-6-8-12/h6-7,10,14,16H,2,5,8-9,11H2,1,3-4H3/b10-6-,12-7-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(+)-Humulenol IHMDB
Chemical FormulaC15H24O
Average Molecular Weight220.3505
Monoisotopic Molecular Weight220.18271539
IUPAC Name(4Z,7Z)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-ol
Traditional Name(4Z,7Z)-3,3,7-trimethyl-11-methylidenecycloundeca-4,7-dien-1-ol
CAS Registry Number19888-01-8
SMILES
C\C1=C\CCC(=C)C(O)CC(C)(C)\C=C/C1
InChI Identifier
InChI=1S/C15H24O/c1-12-7-5-9-13(2)14(16)11-15(3,4)10-6-8-12/h6-7,10,14,16H,2,5,8-9,11H2,1,3-4H3/b10-6-,12-7-
InChI KeyNMGJCQNNUTYSJJ-XDPIJNQUSA-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
  • Humulane sesquiterpenoid
  • Sesquiterpenoid
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

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 Solubility0.039 g/LALOGPS
logP10(4.57) g/LALOGPS
logP10(3.71) g/LChemAxon
logS10(-3.8) g/LALOGPS
pKa (Strongest Acidic)19.06ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity71.99 m³·mol⁻¹ChemAxon
Polarizability26.77 ųChemAxon
Number of Rings1ChemAxon
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]+150.38131661259
DarkChem[M-H]-149.11431661259
DeepCCS[M+H]+159.24530932474
DeepCCS[M-H]-156.88730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Humulenol IC\C1=C\CCC(=C)C(O)CC(C)(C)\C=C/C12315.5Standard polar33892256
Humulenol IC\C1=C\CCC(=C)C(O)CC(C)(C)\C=C/C11609.8Standard non polar33892256
Humulenol IC\C1=C\CCC(=C)C(O)CC(C)(C)\C=C/C11588.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Humulenol I,1TMS,isomer #1C=C1CC/C=C(/C)C/C=C\C(C)(C)CC1O[Si](C)(C)C1722.1Semi standard non polar33892256
Humulenol I,1TBDMS,isomer #1C=C1CC/C=C(/C)C/C=C\C(C)(C)CC1O[Si](C)(C)C(C)(C)C1951.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Humulenol I GC-MS (Non-derivatized) - 70eV, Positivesplash10-0zg0-0390000000-2267c96034f46fce63e32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Humulenol I GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-9070000000-629aa688d5e818f233b02017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Humulenol I 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 - Humulenol I 10V, Positive-QTOFsplash10-0uk9-0090000000-65f98be7b622d528aa112016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 20V, Positive-QTOFsplash10-0uk9-2790000000-6ac677531fbd7d3d10732016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 40V, Positive-QTOFsplash10-0gj0-9800000000-2660ea39d841bcd0fed82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 10V, Negative-QTOFsplash10-014i-0090000000-3a967001729fbda285882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 20V, Negative-QTOFsplash10-014i-0190000000-a62e00d7e3cfd3b87ea72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 40V, Negative-QTOFsplash10-0f9f-2920000000-7188a2941206c009ab3a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 10V, Positive-QTOFsplash10-0uk9-0090000000-b7def8e32c7fa266ec132021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 20V, Positive-QTOFsplash10-0uk9-0090000000-8e8d6f64116dc09f94472021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 40V, Positive-QTOFsplash10-0f79-0950000000-91e93c315694e91030c62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 10V, Negative-QTOFsplash10-014i-0090000000-4af4c4ee1c4acef7e18b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 20V, Negative-QTOFsplash10-0gb9-0090000000-d7460b456bcd0b7790532021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Humulenol I 40V, Negative-QTOFsplash10-014i-0290000000-2e5614011b077d98d3632021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB017453
KNApSAcK IDC00012464
Chemspider ID35014537
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101417891
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1027231
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.