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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:10:22 UTC

Update Date

2023-02-21 17:27:03 UTC

HMDB ID

HMDB0039643

Secondary Accession Numbers

HMDB39643

Metabolite Identification

Common Name

11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid

Description

11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid.

Structure

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

HMDB0039643
     RDKit          3D
11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.6846    0.6655   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424    0.2643    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -0.8315   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -1.1995   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -0.4632    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -0.8472    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433   -1.1303    1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    0.3575   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -0.0523    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299    1.0395   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    2.1303   -0.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042    0.8876   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733    0.6308    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921    0.9833    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231   -0.0312   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005    1.7122   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1244    0.5941    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -1.4293   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -2.0751   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646   -1.7332   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -1.5239    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356   -0.1525    2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056   -1.7786    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    1.1916    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.6593   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -0.9684   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -0.2832    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315    0.3126    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    1.2283    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    1.8427    1.3399 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  2  0
 14  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END


  Mrv0541 05061311172D          

 14 14  0  0  0  0            999 V2000
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039643

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-9-3-6-11(7-4-9)10(2)5-8-12(13)14/h3-4,6-7,10H,5,8H2,1-2H3,(H,13,14)

> <INCHI_KEY>
WSXBHPNNXXHZAP-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.916583075633728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-methylphenyl)pentanoic acid

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.3005719209999995

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.955756476727957

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
56.1574

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-methylphenyl)pentanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039643
     RDKit          3D
11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.6846    0.6655   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424    0.2643    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -0.8315   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -1.1995   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -0.4632    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -0.8472    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433   -1.1303    1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    0.3575   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -0.0523    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299    1.0395   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    2.1303   -0.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042    0.8876   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733    0.6308    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921    0.9833    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231   -0.0312   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005    1.7122   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1244    0.5941    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -1.4293   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -2.0751   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646   -1.7332   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -1.5239    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356   -0.1525    2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056   -1.7786    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    1.1916    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.6593   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -0.9684   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -0.2832    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315    0.3126    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    1.2283    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    1.8427    1.3399 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  2  0
 14  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  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      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    6    9                                                       
CONECT    4    7    9                                                       
CONECT    5    8   10                                                       
CONECT    6    3   11                                                       
CONECT    7    4   11                                                       
CONECT    8    5   12                                                       
CONECT    9    1    3    4                                                  
CONECT   10    2    5   11                                                  
CONECT   11    6    7   10                                                  
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0039643
HETATM    1  C1  UNL     1      -4.685   0.665  -0.104  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.242   0.264   0.011  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.801  -0.832  -0.690  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.459  -1.199  -0.580  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.620  -0.463   0.220  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.806  -0.847   0.343  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.043  -1.130   1.832  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.658   0.358  -0.054  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.089  -0.052   0.077  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.030   1.039  -0.283  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.557   2.130  -0.640  1.00  0.00           O  
HETATM   12  O2  UNL     1       5.404   0.888  -0.236  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.073   0.631   0.917  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.392   0.983   0.801  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.223  -0.031  -0.754  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.700   1.712  -0.433  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.124   0.594   0.915  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.440  -1.429  -1.328  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.114  -2.075  -1.142  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.065  -1.733  -0.252  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.113  -1.524   2.303  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.236  -0.152   2.337  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.906  -1.779   1.979  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.418   1.192   0.635  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.386   0.659  -1.085  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.249  -0.968  -0.538  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.274  -0.283   1.152  1.00  0.00           H  
HETATM   28  H14 UNL     1       5.832   0.313   0.479  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.415   1.228   1.559  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.775   1.843   1.340  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   14
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   13
CONECT    6    7    8   20
CONECT    7   21   22   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   11   12
CONECT   12   28
CONECT   13   14   14   29
CONECT   14   30
END

HMDB0039643
     RDKit          3D
11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.6846    0.6655   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424    0.2643    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006   -0.8315   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594   -1.1995   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198   -0.4632    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -0.8472    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433   -1.1303    1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    0.3575   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -0.0523    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299    1.0395   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    2.1303   -0.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4042    0.8876   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733    0.6308    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921    0.9833    0.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231   -0.0312   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005    1.7122   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1244    0.5941    0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -1.4293   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -2.0751   -1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646   -1.7332   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -1.5239    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2356   -0.1525    2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056   -1.7786    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    1.1916    0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    0.6593   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -0.9684   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -0.2832    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315    0.3126    0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148    1.2283    1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    1.8427    1.3399 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  2  0
 14  2  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11,12,13-Trinor-1,3,5-bisabolatrien-10-Oate	Generator
4-P-Tolylpentanoic acid	HMDB
dihydro-a-Norcurcumenic acid	HMDB
g,4-Dimethylbenzenebutanoic acid	HMDB
4-(4-Methylphenyl)pentanoate	Generator

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

IUPAC Name

4-(4-methylphenyl)pentanoic acid

Traditional Name

4-(4-methylphenyl)pentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C12H16O2/c1-9-3-6-11(7-4-9)10(2)5-8-12(13)14/h3-4,6-7,10H,5,8H2,1-2H3,(H,13,14)

InChI Key

WSXBHPNNXXHZAP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Aromatic monoterpenoid
P-cymene
Toluene
Benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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: HMDB0039643)

Source

Endogenous

Endogenous (HMDB: HMDB0039643)

Animal

Animal (HMDB: HMDB0039643)

Exogenous

Food

Food (HMDB: HMDB0039643)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039643)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039643)

Lipid metabolism pathway (HMDB: HMDB0039643)

Cellular process

Cell signaling (HMDB: HMDB0039643)

Biochemical process

Lipid transport (HMDB: HMDB0039643)

Role

Biological role

Energy source (HMDB: HMDB0039643)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039643)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0039643)

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
Water Solubility	0.11 g/L	ALOGPS
logP	3.06	ALOGPS
logP	3.3	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	56.16 m³·mol⁻¹	ChemAxon
Polarizability	21.92 Å³	ChemAxon
Number of Rings	1	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
DarkChem	[M+H]+	143.404	31661259
DarkChem	[M-H]-	141.51	31661259
DeepCCS	[M+H]+	145.295	30932474
DeepCCS	[M-H]-	142.937	30932474
DeepCCS	[M-2H]-	177.967	30932474
DeepCCS	[M+Na]+	152.746	30932474
AllCCS	[M+H]+	143.0	32859911
AllCCS	[M+H-H2O]+	138.8	32859911
AllCCS	[M+NH4]+	146.9	32859911
AllCCS	[M+Na]+	148.1	32859911
AllCCS	[M-H]-	146.5	32859911
AllCCS	[M+Na-2H]-	147.2	32859911
AllCCS	[M+HCOO]-	148.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid	CC(CCC(O)=O)C1=CC=C(C)C=C1	2799.3	Standard polar	33892256
11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid	CC(CCC(O)=O)C1=CC=C(C)C=C1	1555.7	Standard non polar	33892256
11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid	CC(CCC(O)=O)C1=CC=C(C)C=C1	1618.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid,1TMS,isomer #1	CC1=CC=C(C(C)CCC(=O)O[Si](C)(C)C)C=C1	1652.2	Semi standard non polar	33892256
11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid,1TBDMS,isomer #1	CC1=CC=C(C(C)CCC(=O)O[Si](C)(C)C(C)(C)C)C=C1	1884.3	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 - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-4900000000-5605f54134e42ccf3ae1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid GC-MS (1 TMS) - 70eV, Positive	splash10-01dj-8920000000-f3ab0e2036f5d9e222e2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 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 - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 10V, Positive-QTOF	splash10-004i-0900000000-b60cd30c3126a2c355f2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 20V, Positive-QTOF	splash10-004m-2900000000-0920a7a200d0604d99fd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 40V, Positive-QTOF	splash10-05o0-6900000000-8fb51dc74474e11e8d69	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 10V, Negative-QTOF	splash10-0006-0900000000-98d9af66f7de24a5f3e6	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 20V, Negative-QTOF	splash10-006y-1900000000-63249eb544aeca791d92	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 40V, Negative-QTOF	splash10-0a4l-9600000000-29ad514043f65b16beeb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 10V, Negative-QTOF	splash10-00dl-0900000000-94f6914a5a506451a471	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 20V, Negative-QTOF	splash10-00kf-3900000000-01cd930bc42d6afd0d4f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 40V, Negative-QTOF	splash10-0006-9200000000-a57b67a3d7fd53f15694	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 10V, Positive-QTOF	splash10-001l-3900000000-710a9172b99dda2a79bf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 20V, Positive-QTOF	splash10-0006-9400000000-f9a605b01f9a510334f1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid 40V, Positive-QTOF	splash10-0006-9500000000-56525048825f8f826d94	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB019271

KNApSAcK ID

Not Available

Chemspider ID

39146

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42949

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid (HMDB0039643)

MOL for HMDB0039643 (11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid)

3D MOL for HMDB0039643 (11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid)

3D SDF for HMDB0039643 (11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid)

3D-SDF for HMDB0039643 (11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid)

PDB for HMDB0039643 (11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid)

3D PDB for HMDB0039643 (11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid)

SMILES for HMDB0039643 (11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid)

INCHI for HMDB0039643 (11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid)

Structure for HMDB0039643 (11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid)

3D Structure for HMDB0039643 (11,12,13-Trinor-1,3,5-bisabolatrien-10-oic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra