Hmdb loader

Showing metabocard for (±)-trans-Nerolidol (HMDB0303821)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:53:35 UTC
Update Date2021-09-24 04:53:35 UTC
HMDB IDHMDB0303821
Secondary Accession NumbersNone
Metabolite Identification
Common Name(±)-trans-Nerolidol
Description(±)-trans-nerolidol is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle (±)-trans-nerolidol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (±)-trans-nerolidol is a citrus, floral, and flower tasting compound found in ginger, hyssop, and pepper (spice), which makes (±)-trans-nerolidol a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303821 ((±)-trans-Nerolidol)


  Mrv0541 02241221592D          

 14 13  0  0  0  0            999 V2000
   -3.9630    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303821 ((±)-trans-Nerolidol)

HMDB0303821
     RDKit          3D
(±)-trans-Nerolidol
 36 35  0  0  0  0  0  0  0  0999 V2000
    6.0922    0.3505    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983    1.0752    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466    0.3816   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    0.5842    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   -0.1159    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -1.5807    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778    0.6030    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858   -0.0524   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795    0.1215    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -0.5599    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835    0.1250   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   -1.9191    0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118   -0.3242    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587    0.8610    1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    0.8242    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056   -0.7089    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    2.1354    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184   -0.7072   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    0.8076   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    1.6565    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244    0.0761    1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -1.9833    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -2.0363    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -1.8120   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    1.6656    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -1.1265   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443    0.4068   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    1.2257    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -0.2167    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665    1.0983   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808    0.3653   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -0.5293   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788   -2.2664   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576   -1.1268    1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6323    1.0360    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275    1.6664    0.6885 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  2  3
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
M  END
Download

3D SDF for HMDB0303821 ((±)-trans-Nerolidol)


  Mrv0541 02241221592D          

 14 13  0  0  0  0            999 V2000
   -3.9630    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7527    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303821

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O/c1-5-7-9-12(3)10-8-11-13(4,14)6-2/h5-6,10,14H,1-2,7-9,11H2,3-4H3/b12-10+

> <INCHI_KEY>
JIFKIUVSUFVKTE-ZRDIBKRKSA-N

> <FORMULA>
C13H22O

> <MOLECULAR_WEIGHT>
194.3132

> <EXACT_MASS>
194.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.14722570136061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-3,7-dimethylundeca-1,6,10-trien-3-ol

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.677210461333333

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.459388332120984

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2856635435302817

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
64.0537

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-3,7-dimethylundeca-1,6,10-trien-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303821 ((±)-trans-Nerolidol)

HMDB0303821
     RDKit          3D
(±)-trans-Nerolidol
 36 35  0  0  0  0  0  0  0  0999 V2000
    6.0922    0.3505    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9983    1.0752    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466    0.3816   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    0.5842    0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   -0.1159    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -1.5807    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778    0.6030    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858   -0.0524   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795    0.1215    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279   -0.5599    0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835    0.1250   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   -1.9191    0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118   -0.3242    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8587    0.8610    1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    0.8242    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056   -0.7089    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065    2.1354    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184   -0.7072   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    0.8076   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    1.6565    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244    0.0761    1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -1.9833    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -2.0363    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -1.8120   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    1.6656    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -1.1265   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1443    0.4068   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    1.2257    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6699   -0.2167    1.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665    1.0983   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808    0.3653   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -0.5293   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2788   -2.2664   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576   -1.1268    1.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6323    1.0360    2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5275    1.6664    0.6885 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  2  3
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 11 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
M  END
Download

PDB for HMDB0303821 ((±)-trans-Nerolidol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.398   2.145   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.064   2.915   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.730   2.145   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.397   2.915   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.063   2.145   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.729   2.915   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.604   2.145   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.938   2.915   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.272   2.145   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.605   2.915   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.939   2.145   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.272   0.605   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.605   1.375   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.063   0.605   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12   13                                             
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14    5                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
Download

3D PDB for HMDB0303821 ((±)-trans-Nerolidol)

COMPND    HMDB0303821
HETATM    1  C1  UNL     1       6.092   0.351   0.249  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.998   1.075   0.102  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.747   0.382  -0.344  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.709   0.584   0.741  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.466  -0.116   0.278  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.528  -1.581   0.018  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.378   0.603   0.123  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.886  -0.052  -0.337  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.979   0.121   0.699  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.228  -0.560   0.179  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.583   0.125  -1.128  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.071  -1.919   0.032  1.00  0.00           O  
HETATM   13  C12 UNL     1      -4.312  -0.324   1.190  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.859   0.861   1.314  1.00  0.00           C  
HETATM   15  H1  UNL     1       7.000   0.824   0.567  1.00  0.00           H  
HETATM   16  H2  UNL     1       6.106  -0.709   0.059  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.006   2.135   0.298  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.918  -0.707  -0.445  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.434   0.808  -1.303  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.523   1.657   0.926  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.024   0.076   1.660  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.509  -1.983   0.323  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.692  -2.036   0.610  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.411  -1.812  -1.061  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.401   1.666   0.330  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.756  -1.127  -0.500  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.144   0.407  -1.298  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.215   1.226   0.703  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.670  -0.217   1.690  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.067   1.098  -1.250  1.00  0.00           H  
HETATM   31  H17 UNL     1      -4.681   0.365  -1.091  1.00  0.00           H  
HETATM   32  H18 UNL     1      -3.396  -0.529  -2.007  1.00  0.00           H  
HETATM   33  H19 UNL     1      -3.279  -2.266  -0.850  1.00  0.00           H  
HETATM   34  H20 UNL     1      -4.658  -1.127   1.829  1.00  0.00           H  
HETATM   35  H21 UNL     1      -5.632   1.036   2.033  1.00  0.00           H  
HETATM   36  H22 UNL     1      -4.528   1.666   0.689  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6    7    7
CONECT    6   22   23   24
CONECT    7    8   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   12   13
CONECT   11   30   31   32
CONECT   12   33
CONECT   13   14   14   34
CONECT   14   35   36
END
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SMILES for HMDB0303821 ((±)-trans-Nerolidol)

C\C(CCC=C)=C/CCC(C)(O)C=C
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INCHI for HMDB0303821 ((±)-trans-Nerolidol)

InChI=1S/C13H22O/c1-5-7-9-12(3)10-8-11-13(4,14)6-2/h5-6,10,14H,1-2,7-9,11H2,3-4H3/b12-10+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H22O
Average Molecular Weight194.3132
Monoisotopic Molecular Weight194.167065326
IUPAC Name(6E)-3,7-dimethylundeca-1,6,10-trien-3-ol
Traditional Name(6E)-3,7-dimethylundeca-1,6,10-trien-3-ol
CAS Registry NumberNot Available
SMILES
C\C(CCC=C)=C/CCC(C)(O)C=C
InChI Identifier
InChI=1S/C13H22O/c1-5-7-9-12(3)10-8-11-13(4,14)6-2/h5-6,10,14H,1-2,7-9,11H2,3-4H3/b12-10+
InChI KeyJIFKIUVSUFVKTE-ZRDIBKRKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP4.05ALOGPS
logP3.68ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)18.46ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity64.05 m³·mol⁻¹ChemAxon
Polarizability24.15 ųChemAxon
Number of Rings0ChemAxon
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]+151.46932859911
AllCCS[M+H-H2O]+147.6732859911
AllCCS[M+Na]+156.02432859911
AllCCS[M+NH4]+155.00632859911
AllCCS[M-H]-149.1132859911
AllCCS[M+Na-2H]-150.36632859911
AllCCS[M+HCOO]-151.84732859911
DeepCCS[M+H]+154.13230932474
DeepCCS[M-H]-150.62530932474
DeepCCS[M-2H]-187.28530932474
DeepCCS[M+Na]+162.8830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-trans-Nerolidol 10V, Positive-QTOFsplash10-004j-1900000000-ffb76017693215cbc7b92019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-trans-Nerolidol 20V, Positive-QTOFsplash10-004j-9700000000-1a594131a196a341a6032019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-trans-Nerolidol 40V, Positive-QTOFsplash10-0gc3-9000000000-b140041c258254e8e01d2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-trans-Nerolidol 10V, Negative-QTOFsplash10-0006-0900000000-00b9029e73b2827d65042019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-trans-Nerolidol 20V, Negative-QTOFsplash10-0006-0900000000-f7c403f2cc4b4e2e755d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-trans-Nerolidol 40V, Negative-QTOFsplash10-0gk9-9700000000-1fec867209a88b7529062019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-trans-Nerolidol 10V, Negative-QTOFsplash10-0006-2900000000-3ad80cde379750e5b12f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-trans-Nerolidol 20V, Negative-QTOFsplash10-0006-9800000000-70e0a80cbdf351b274272021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-trans-Nerolidol 40V, Negative-QTOFsplash10-0gi0-9200000000-39b78b4eaae73d796b312021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-trans-Nerolidol 10V, Positive-QTOFsplash10-001i-9300000000-8c2f82865373ec1acc732021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-trans-Nerolidol 20V, Positive-QTOFsplash10-053v-9200000000-b81077d0d15e02ccc1cc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (±)-trans-Nerolidol 40V, Positive-QTOFsplash10-05qc-9100000000-45dbc1b370117f121e532021-10-21Wishart 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 IDFDB021836
KNApSAcK IDNot Available
Chemspider ID59696906
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