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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:33 UTC

Update Date

2022-03-07 02:53:10 UTC

HMDB ID

HMDB0031924

Secondary Accession Numbers

HMDB31924

Metabolite Identification

Common Name

4-Nerolidylcatechol

Description

4-Nerolidylcatechol 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 4-Nerolidylcatechol.

Structure

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

HMDB0031924
     RDKit          3D
4-Nerolidylcatechol
 53 53  0  0  0  0  0  0  0  0999 V2000
   -3.5583    3.1144   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    2.6605   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096    1.1859   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473    1.0165   -2.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498    0.9497    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -0.5012    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -0.7994    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825   -1.2837    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027   -1.5541   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -1.5570    1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287   -0.8036    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135   -1.0134    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065    0.0030   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    1.3616   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993   -0.1873   -1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989    0.3848   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476   -0.6747   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460   -1.4572   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668   -1.1289    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4705   -1.8987    0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229   -0.0690    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7708    0.2255    2.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    0.7208    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183    2.4725   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503    4.1735   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    3.3553   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    1.8482   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    0.0398   -2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    1.1589   -2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    1.5422   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    1.2345    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -1.0836    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.7893   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -0.6149    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359   -2.1658   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -0.6399   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -2.0834   -1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -1.3465    2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6487    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363   -1.1546    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    0.2907    1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615   -2.0067   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    1.7670    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    1.3554    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    2.0660   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545    0.5066   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1999   -1.2131   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984   -0.0396   -2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953   -0.9581   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304   -2.2939   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7693   -2.6797    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5712   -0.3475    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    1.5604    1.3947 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 16  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 18 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
M  END


  Mrv0541 05061306142D          

 23 23  0  0  0  0            999 V2000
   -0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    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
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  9  2  0  0  0  0
 17  4  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  1  0  0  0  0
 18 15  2  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031924

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-6-21(5,18-12-13-19(22)20(23)15-18)14-8-11-17(4)10-7-9-16(2)3/h6,9,11-13,15,22-23H,1,7-8,10,14H2,2-5H3/b17-11+

> <INCHI_KEY>
ZBZZDHDWRSFLAY-GZTJUZNOSA-N

> <FORMULA>
C21H30O2

> <MOLECULAR_WEIGHT>
314.4617

> <EXACT_MASS>
314.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.009025506558444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol

> <ALOGPS_LOGP>
6.49

> <JCHEM_LOGP>
6.371180672

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.714511156069715

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.264694252044928

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2895518119144045

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
100.93599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031924
     RDKit          3D
4-Nerolidylcatechol
 53 53  0  0  0  0  0  0  0  0999 V2000
   -3.5583    3.1144   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    2.6605   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096    1.1859   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473    1.0165   -2.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498    0.9497    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -0.5012    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -0.7994    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825   -1.2837    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027   -1.5541   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -1.5570    1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287   -0.8036    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135   -1.0134    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065    0.0030   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    1.3616   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993   -0.1873   -1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989    0.3848   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476   -0.6747   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460   -1.4572   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668   -1.1289    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4705   -1.8987    0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229   -0.0690    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7708    0.2255    2.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    0.7208    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183    2.4725   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503    4.1735   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    3.3553   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    1.8482   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    0.0398   -2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    1.1589   -2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    1.5422   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    1.2345    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -1.0836    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.7893   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -0.6149    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359   -2.1658   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -0.6399   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -2.0834   -1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -1.3465    2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6487    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363   -1.1546    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    0.2907    1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615   -2.0067   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    1.7670    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    1.3554    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    2.0660   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545    0.5066   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1999   -1.2131   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984   -0.0396   -2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953   -0.9581   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304   -2.2939   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7693   -2.6797    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5712   -0.3475    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    1.5604    1.3947 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 16  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 18 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
M  END

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      -0.976  -0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5   21                                                            
CONECT    6    1   21                                                       
CONECT    7    9   10                                                       
CONECT    8   11   14                                                       
CONECT    9    7   16                                                       
CONECT   10    7   17                                                       
CONECT   11    8   17                                                       
CONECT   12   13   18                                                       
CONECT   13   12   19                                                       
CONECT   14    8   21                                                       
CONECT   15   18   20                                                       
CONECT   16    2    3    9                                                  
CONECT   17    4   10   11                                                  
CONECT   18   12   15   21                                                  
CONECT   19   13   20   22                                                  
CONECT   20   15   19   23                                                  
CONECT   21    5    6   14   18                                             
CONECT   22   19                                                            
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0031924
HETATM    1  C1  UNL     1      -3.558   3.114  -0.698  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.341   2.660  -0.598  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.010   1.186  -0.725  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.647   1.017  -2.185  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.850   0.950   0.203  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.429  -0.501   0.162  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.696  -0.799   1.045  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.882  -1.284   0.687  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.103  -1.554  -0.747  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.968  -1.557   1.659  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.229  -0.804   1.445  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.913  -1.013   0.172  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.107   0.003  -0.649  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.634   1.362  -0.290  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.799  -0.187  -1.946  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.199   0.385  -0.352  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.548  -0.675  -1.155  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.646  -1.457  -0.856  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.367  -1.129   0.272  1.00  0.00           C  
HETATM   20  O1  UNL     1      -6.471  -1.899   0.591  1.00  0.00           O  
HETATM   21  C20 UNL     1      -5.023  -0.069   1.081  1.00  0.00           C  
HETATM   22  O2  UNL     1      -5.771   0.225   2.201  1.00  0.00           O  
HETATM   23  C21 UNL     1      -3.913   0.721   0.778  1.00  0.00           C  
HETATM   24  H1  UNL     1      -4.418   2.473  -0.879  1.00  0.00           H  
HETATM   25  H2  UNL     1      -3.750   4.173  -0.601  1.00  0.00           H  
HETATM   26  H3  UNL     1      -1.527   3.355  -0.418  1.00  0.00           H  
HETATM   27  H4  UNL     1      -0.979   1.848  -2.489  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.268   0.040  -2.461  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.610   1.159  -2.749  1.00  0.00           H  
HETATM   30  H7  UNL     1       0.031   1.542  -0.116  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.133   1.234   1.217  1.00  0.00           H  
HETATM   32  H9  UNL     1      -1.317  -1.084   0.548  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.306  -0.789  -0.876  1.00  0.00           H  
HETATM   34  H11 UNL     1       0.580  -0.615   2.122  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.036  -2.166  -0.928  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.247  -0.640  -1.357  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.220  -2.083  -1.201  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.639  -1.347   2.713  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.190  -2.649   1.651  1.00  0.00           H  
HETATM   40  H17 UNL     1       4.936  -1.155   2.254  1.00  0.00           H  
HETATM   41  H18 UNL     1       4.103   0.291   1.674  1.00  0.00           H  
HETATM   42  H19 UNL     1       5.261  -2.007  -0.088  1.00  0.00           H  
HETATM   43  H20 UNL     1       5.189   1.767   0.606  1.00  0.00           H  
HETATM   44  H21 UNL     1       3.559   1.355   0.022  1.00  0.00           H  
HETATM   45  H22 UNL     1       4.690   2.066  -1.140  1.00  0.00           H  
HETATM   46  H23 UNL     1       6.654   0.507  -2.085  1.00  0.00           H  
HETATM   47  H24 UNL     1       6.200  -1.213  -2.064  1.00  0.00           H  
HETATM   48  H25 UNL     1       5.098  -0.040  -2.815  1.00  0.00           H  
HETATM   49  H26 UNL     1      -2.995  -0.958  -2.055  1.00  0.00           H  
HETATM   50  H27 UNL     1      -4.930  -2.294  -1.481  1.00  0.00           H  
HETATM   51  H28 UNL     1      -6.769  -2.680   0.043  1.00  0.00           H  
HETATM   52  H29 UNL     1      -6.571  -0.347   2.415  1.00  0.00           H  
HETATM   53  H30 UNL     1      -3.618   1.560   1.395  1.00  0.00           H  
CONECT    1    2    2   24   25
CONECT    2    3   26
CONECT    3    4    5   16
CONECT    4   27   28   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8    8   34
CONECT    8    9   10
CONECT    9   35   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   13   42
CONECT   13   14   15
CONECT   14   43   44   45
CONECT   15   46   47   48
CONECT   16   17   17   23
CONECT   17   18   49
CONECT   18   19   19   50
CONECT   19   20   21
CONECT   20   51
CONECT   21   22   23   23
CONECT   22   52
CONECT   23   53
END

HMDB0031924
     RDKit          3D
4-Nerolidylcatechol
 53 53  0  0  0  0  0  0  0  0999 V2000
   -3.5583    3.1144   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3408    2.6605   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096    1.1859   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473    1.0165   -2.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498    0.9497    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -0.5012    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -0.7994    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825   -1.2837    0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1027   -1.5541   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -1.5570    1.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287   -0.8036    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135   -1.0134    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065    0.0030   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336    1.3616   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993   -0.1873   -1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989    0.3848   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476   -0.6747   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460   -1.4572   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668   -1.1289    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4705   -1.8987    0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229   -0.0690    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7708    0.2255    2.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129    0.7208    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183    2.4725   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7503    4.1735   -0.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    3.3553   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    1.8482   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    0.0398   -2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100    1.1589   -2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    1.5422   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    1.2345    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -1.0836    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -0.7893   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -0.6149    2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359   -2.1658   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -0.6399   -1.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200   -2.0834   -1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   -1.3465    2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6487    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363   -1.1546    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035    0.2907    1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615   -2.0067   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    1.7670    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    1.3554    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    2.0660   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545    0.5066   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1999   -1.2131   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984   -0.0396   -2.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9953   -0.9581   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9304   -2.2939   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7693   -2.6797    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5712   -0.3475    2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    1.5604    1.3947 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  3 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 16  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 18 50  1  0
 20 51  1  0
 22 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)-3,7,11-trimethyl-1,6,10-dodecatriene	HMDB
4-Nerolidylcatechol	MeSH

Chemical Formula

C₂₁H₃₀O₂

Average Molecular Weight

314.4617

Monoisotopic Molecular Weight

314.224580204

IUPAC Name

4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol

Traditional Name

4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol

CAS Registry Number

74683-11-7

SMILES

CC(C)=CCC\C(C)=C\CCC(C)(C=C)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C21H30O2/c1-6-21(5,18-12-13-19(22)20(23)15-18)14-8-11-17(4)10-7-9-16(2)3/h6,9,11-13,15,22-23H,1,7-8,10,14H2,2-5H3/b17-11+

InChI Key

ZBZZDHDWRSFLAY-GZTJUZNOSA-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

Farsesane sesquiterpenoid
Sesquiterpenoid
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031924)

Source

Endogenous

Endogenous (HMDB: HMDB0031924)

Plant

Plant (HMDB: HMDB0031924)

Animal

Animal (HMDB: HMDB0031924)

Exogenous

Food

Food (HMDB: HMDB0031924)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0031924)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031924)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031924)

Lipid metabolism pathway (HMDB: HMDB0031924)

Cellular process

Cell signaling (HMDB: HMDB0031924)

Biochemical process

Lipid transport (HMDB: HMDB0031924)

Role

Biological role

Energy source (HMDB: HMDB0031924)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031924)

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	0.007 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0081 g/L	ALOGPS
logP	6.49	ALOGPS
logP	6.37	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.26	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	100.94 m³·mol⁻¹	ChemAxon
Polarizability	38.01 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	177.293	31661259
DarkChem	[M-H]-	175.965	31661259
DeepCCS	[M+H]+	183.645	30932474
DeepCCS	[M-H]-	181.258	30932474
DeepCCS	[M-2H]-	214.897	30932474
DeepCCS	[M+Na]+	190.478	30932474
AllCCS	[M+H]+	182.2	32859911
AllCCS	[M+H-H2O]+	179.1	32859911
AllCCS	[M+NH4]+	185.1	32859911
AllCCS	[M+Na]+	185.9	32859911
AllCCS	[M-H]-	182.8	32859911
AllCCS	[M+Na-2H]-	183.1	32859911
AllCCS	[M+HCOO]-	183.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.1 minutes	32390414
Predicted by Siyang on May 30, 2022	19.4733 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.34 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	28.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3182.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	493.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	233.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	248.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	895.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	919.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1797.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	717.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1380.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	574.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	501.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	273.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	340.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Nerolidylcatechol	CC(C)=CCC\C(C)=C\CCC(C)(C=C)C1=CC(O)=C(O)C=C1	3553.0	Standard polar	33892256
4-Nerolidylcatechol	CC(C)=CCC\C(C)=C\CCC(C)(C=C)C1=CC(O)=C(O)C=C1	2349.3	Standard non polar	33892256
4-Nerolidylcatechol	CC(C)=CCC\C(C)=C\CCC(C)(C=C)C1=CC(O)=C(O)C=C1	2455.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Nerolidylcatechol,1TMS,isomer #1	C=CC(C)(CC/C=C(\C)CCC=C(C)C)C1=CC=C(O)C(O[Si](C)(C)C)=C1	2454.8	Semi standard non polar	33892256
4-Nerolidylcatechol,1TMS,isomer #2	C=CC(C)(CC/C=C(\C)CCC=C(C)C)C1=CC=C(O[Si](C)(C)C)C(O)=C1	2473.0	Semi standard non polar	33892256
4-Nerolidylcatechol,2TMS,isomer #1	C=CC(C)(CC/C=C(\C)CCC=C(C)C)C1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2507.9	Semi standard non polar	33892256
4-Nerolidylcatechol,1TBDMS,isomer #1	C=CC(C)(CC/C=C(\C)CCC=C(C)C)C1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	2704.3	Semi standard non polar	33892256
4-Nerolidylcatechol,1TBDMS,isomer #2	C=CC(C)(CC/C=C(\C)CCC=C(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	2719.2	Semi standard non polar	33892256
4-Nerolidylcatechol,2TBDMS,isomer #1	C=CC(C)(CC/C=C(\C)CCC=C(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2964.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nerolidylcatechol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-2930000000-5744e41784b4b3f1d870	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nerolidylcatechol GC-MS (2 TMS) - 70eV, Positive	splash10-0006-4325900000-a612e2078ad72b0e7e9b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nerolidylcatechol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Nerolidylcatechol 10V, Positive-QTOF	splash10-014i-0269000000-a34c785d7cd1d34cdde8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Nerolidylcatechol 20V, Positive-QTOF	splash10-014i-3972000000-97ffd28b7f5fb930b2bb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Nerolidylcatechol 40V, Positive-QTOF	splash10-0gb9-9620000000-b3f9c53b93644d136fb3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Nerolidylcatechol 10V, Negative-QTOF	splash10-03di-0009000000-57aa690fbed4235f406a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Nerolidylcatechol 20V, Negative-QTOF	splash10-03di-0149000000-38c630048d77241a741d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Nerolidylcatechol 40V, Negative-QTOF	splash10-0a4j-1490000000-3e3a9e0127649d71b9c6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Nerolidylcatechol 10V, Positive-QTOF	splash10-01c0-5921000000-7a886ffd8eb43f46adae	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Nerolidylcatechol 20V, Positive-QTOF	splash10-0apj-9720000000-3ca75c98db6b6281ba94	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Nerolidylcatechol 40V, Positive-QTOF	splash10-06tf-9700000000-2809bd9eba97e98dc398	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Nerolidylcatechol 10V, Negative-QTOF	splash10-03di-0009000000-2514638890974c4f71f3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Nerolidylcatechol 20V, Negative-QTOF	splash10-03di-0329000000-0b8f2aee1e132c1e064c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Nerolidylcatechol 40V, Negative-QTOF	splash10-03y0-4922000000-897ec86c19e83b8983e6	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB008612

KNApSAcK ID

C00057535

Chemspider ID

4509046

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5352089

PDB ID

Not Available

ChEBI ID

174288

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1828741

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 4-Nerolidylcatechol (HMDB0031924)

MOL for HMDB0031924 (4-Nerolidylcatechol)

3D MOL for HMDB0031924 (4-Nerolidylcatechol)

3D SDF for HMDB0031924 (4-Nerolidylcatechol)

3D-SDF for HMDB0031924 (4-Nerolidylcatechol)

PDB for HMDB0031924 (4-Nerolidylcatechol)

3D PDB for HMDB0031924 (4-Nerolidylcatechol)

SMILES for HMDB0031924 (4-Nerolidylcatechol)

INCHI for HMDB0031924 (4-Nerolidylcatechol)

Structure for HMDB0031924 (4-Nerolidylcatechol)

3D Structure for HMDB0031924 (4-Nerolidylcatechol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra