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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:15:35 UTC

Update Date

2022-03-07 02:56:41 UTC

HMDB ID

HMDB0040685

Secondary Accession Numbers

HMDB40685

Metabolite Identification

Common Name

2,3-Dihydroabscisic alcohol

Description

2,3-Dihydroabscisic alcohol 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 2,3-Dihydroabscisic alcohol.

Structure

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

HMDB0040685
     RDKit          3D
2,3-Dihydroabscisic alcohol
 42 42  0  0  0  0  0  0  0  0999 V2000
   -0.7138    2.5964    1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    1.5564    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    1.9051   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705    0.9352   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930    1.1745   -0.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -0.3181   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -0.8322    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136   -1.1387    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394   -2.1426   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    0.1709    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -0.1749    1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    0.0345   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -0.5733   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -0.7065   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -2.2037   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772   -0.0639   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117    1.4031   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016    1.8743    0.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    2.9226    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657    3.4569    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    2.1599    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    2.9552    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499   -1.0899   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122   -0.0605   -1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0166   -1.4976    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587   -0.1711    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658   -1.9052    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -2.5093    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -2.1246   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723   -2.8987   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    0.2459    2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    0.4666   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -1.0062    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   -0.3127   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045   -2.5972   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -2.7853   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -2.4068   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -0.5422    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503   -0.2172   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    1.9216   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    1.6424    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488    2.8568    0.5134 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 10  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
M  END

  Mrv0541 05061312032D          

 18 18  0  0  0  0            999 V2000
   -0.8764    3.1335    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
   -0.8125    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    4.6840    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    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   -0.4125    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
   -0.0299    5.4592    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
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040685

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCO)\C=C\C1(O)C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5,7,9,11,16,18H,6,8,10H2,1-4H3/b7-5+

> <INCHI_KEY>
JIXIFPSGUSMCIL-FNORWQNLSA-N

> <FORMULA>
C15H24O3

> <MOLECULAR_WEIGHT>
252.3493

> <EXACT_MASS>
252.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.88847285572038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-4-[(1E)-5-hydroxy-3-methylpent-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.0226729766666662

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.21069340875098

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.42081430244863

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8317996310102962

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
74.413

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-4-[(1E)-5-hydroxy-3-methylpent-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040685
     RDKit          3D
2,3-Dihydroabscisic alcohol
 42 42  0  0  0  0  0  0  0  0999 V2000
   -0.7138    2.5964    1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    1.5564    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    1.9051   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705    0.9352   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930    1.1745   -0.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -0.3181   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -0.8322    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136   -1.1387    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394   -2.1426   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    0.1709    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -0.1749    1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    0.0345   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -0.5733   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -0.7065   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -2.2037   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772   -0.0639   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117    1.4031   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016    1.8743    0.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    2.9226    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657    3.4569    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    2.1599    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    2.9552    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499   -1.0899   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122   -0.0605   -1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0166   -1.4976    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587   -0.1711    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658   -1.9052    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -2.5093    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -2.1246   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723   -2.8987   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    0.2459    2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    0.4666   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -1.0062    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   -0.3127   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045   -2.5972   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -2.7853   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -2.4068   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -0.5422    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503   -0.2172   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    1.9216   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    1.6424    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488    2.8568    0.5134 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 10  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  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      -1.636   5.849   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.517   1.273   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.527   2.987   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.870   4.937   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.407   7.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.583   8.743   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.119   6.117   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.056  10.191   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.324   3.490   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5    7   11                                                       
CONECT    6    8   11                                                       
CONECT    7    5   15                                                       
CONECT    8    6   16                                                       
CONECT    9   12   13                                                       
CONECT   10   13   14                                                       
CONECT   11    1    5    6                                                  
CONECT   12    2    9   15                                                  
CONECT   13    9   10   17                                                  
CONECT   14    3    4   10   15                                             
CONECT   15    7   12   14   18                                             
CONECT   16    8                                                            
CONECT   17   13                                                            
CONECT   18   15                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0040685
HETATM    1  C1  UNL     1      -0.714   2.596   1.267  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.543   1.556   0.534  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.663   1.905  -0.038  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.471   0.935  -0.741  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.693   1.175  -0.941  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.824  -0.318  -1.205  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.050  -0.832   0.015  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.114  -1.139   1.073  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.439  -2.143  -0.379  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.052   0.171   0.488  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.740  -0.175   1.816  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.152   0.035  -0.382  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.259  -0.573  -0.022  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.457  -0.707  -0.894  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.749  -2.204  -0.993  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.677  -0.064  -0.290  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.512   1.403  -0.039  1.00  0.00           C  
HETATM   18  O3  UNL     1       4.702   1.874   0.517  1.00  0.00           O  
HETATM   19  H1  UNL     1       0.045   2.923   0.526  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.366   3.457   1.485  1.00  0.00           H  
HETATM   21  H3  UNL     1      -0.238   2.160   2.154  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.010   2.955   0.010  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.550  -1.090  -1.484  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.112  -0.060  -2.000  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.017  -1.498   0.538  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.359  -0.171   1.543  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.766  -1.905   1.789  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.719  -2.509   0.367  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.021  -2.125  -1.407  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.272  -2.899  -0.412  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.346   0.246   2.458  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.106   0.467  -1.375  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.305  -1.006   0.973  1.00  0.00           H  
HETATM   34  H16 UNL     1       2.298  -0.313  -1.897  1.00  0.00           H  
HETATM   35  H17 UNL     1       2.404  -2.597  -1.988  1.00  0.00           H  
HETATM   36  H18 UNL     1       2.223  -2.785  -0.229  1.00  0.00           H  
HETATM   37  H19 UNL     1       3.831  -2.407  -0.895  1.00  0.00           H  
HETATM   38  H20 UNL     1       3.947  -0.542   0.688  1.00  0.00           H  
HETATM   39  H21 UNL     1       4.550  -0.217  -0.954  1.00  0.00           H  
HETATM   40  H22 UNL     1       3.415   1.922  -1.028  1.00  0.00           H  
HETATM   41  H23 UNL     1       2.696   1.642   0.645  1.00  0.00           H  
HETATM   42  H24 UNL     1       4.749   2.857   0.513  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3   10
CONECT    3    4   22
CONECT    4    5    5    6
CONECT    6    7   23   24
CONECT    7    8    9   10
CONECT    8   25   26   27
CONECT    9   28   29   30
CONECT   10   11   12
CONECT   11   31
CONECT   12   13   13   32
CONECT   13   14   33
CONECT   14   15   16   34
CONECT   15   35   36   37
CONECT   16   17   38   39
CONECT   17   18   40   41
CONECT   18   42
END

HMDB0040685
     RDKit          3D
2,3-Dihydroabscisic alcohol
 42 42  0  0  0  0  0  0  0  0999 V2000
   -0.7138    2.5964    1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    1.5564    0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    1.9051   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705    0.9352   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6930    1.1745   -0.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -0.3181   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -0.8322    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1136   -1.1387    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394   -2.1426   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    0.1709    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -0.1749    1.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    0.0345   -0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -0.5733   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -0.7065   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -2.2037   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772   -0.0639   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117    1.4031   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016    1.8743    0.5167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    2.9226    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657    3.4569    1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    2.1599    2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    2.9552    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499   -1.0899   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122   -0.0605   -1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0166   -1.4976    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587   -0.1711    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658   -1.9052    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -2.5093    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   -2.1246   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2723   -2.8987   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    0.2459    2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    0.4666   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -1.0062    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978   -0.3127   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045   -2.5972   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -2.7853   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -2.4068   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -0.5422    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503   -0.2172   -0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    1.9216   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    1.6424    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488    2.8568    0.5134 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 10  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
9,10-Dihydroabscisic alcohol	HMDB

Chemical Formula

C₁₅H₂₄O₃

Average Molecular Weight

252.3493

Monoisotopic Molecular Weight

252.172544634

IUPAC Name

4-hydroxy-4-[(1E)-5-hydroxy-3-methylpent-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

Traditional Name

4-hydroxy-4-[(1E)-5-hydroxy-3-methylpent-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one

CAS Registry Number

Not Available

SMILES

CC(CCO)\C=C\C1(O)C(C)=CC(=O)CC1(C)C

InChI Identifier

InChI=1S/C15H24O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5,7,9,11,16,18H,6,8,10H2,1-4H3/b7-5+

InChI Key

JIXIFPSGUSMCIL-FNORWQNLSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Fatty alcohol
Cyclohexenone
Fatty acyl
Tertiary alcohol
Ketone
Cyclic ketone
Organic oxide
Primary alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040685)

Source

Endogenous

Endogenous (HMDB: HMDB0040685)

Plant

Plant (HMDB: HMDB0040685)

Animal

Animal (HMDB: HMDB0040685)

Exogenous

Food

Food (HMDB: HMDB0040685)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0040685)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040685)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040685)

Lipid metabolism pathway (HMDB: HMDB0040685)

Cellular process

Cell signaling (HMDB: HMDB0040685)

Biochemical process

Lipid transport (HMDB: HMDB0040685)

Role

Biological role

Energy source (HMDB: HMDB0040685)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040685)

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	0.46 g/L	ALOGPS
logP	1.9	ALOGPS
logP	2.02	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	13.42	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	74.41 m³·mol⁻¹	ChemAxon
Polarizability	28.89 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	160.74	31661259
DarkChem	[M-H]-	159.689	31661259
DeepCCS	[M+H]+	167.718	30932474
DeepCCS	[M-H]-	165.36	30932474
DeepCCS	[M-2H]-	198.246	30932474
DeepCCS	[M+Na]+	173.811	30932474
AllCCS	[M+H]+	160.5	32859911
AllCCS	[M+H-H2O]+	156.9	32859911
AllCCS	[M+NH4]+	163.7	32859911
AllCCS	[M+Na]+	164.7	32859911
AllCCS	[M-H]-	165.6	32859911
AllCCS	[M+Na-2H]-	166.4	32859911
AllCCS	[M+HCOO]-	167.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dihydroabscisic alcohol	CC(CCO)\C=C\C1(O)C(C)=CC(=O)CC1(C)C	3362.0	Standard polar	33892256
2,3-Dihydroabscisic alcohol	CC(CCO)\C=C\C1(O)C(C)=CC(=O)CC1(C)C	1933.9	Standard non polar	33892256
2,3-Dihydroabscisic alcohol	CC(CCO)\C=C\C1(O)C(C)=CC(=O)CC1(C)C	2056.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dihydroabscisic alcohol,1TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)CCO[Si](C)(C)C	2092.6	Semi standard non polar	33892256
2,3-Dihydroabscisic alcohol,1TMS,isomer #2	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)CCO)O[Si](C)(C)C	2092.5	Semi standard non polar	33892256
2,3-Dihydroabscisic alcohol,1TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)CCO	2080.9	Semi standard non polar	33892256
2,3-Dihydroabscisic alcohol,2TMS,isomer #1	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)CCO[Si](C)(C)C)O[Si](C)(C)C	2112.9	Semi standard non polar	33892256
2,3-Dihydroabscisic alcohol,2TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)CCO[Si](C)(C)C	2054.2	Semi standard non polar	33892256
2,3-Dihydroabscisic alcohol,2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)CCO)O[Si](C)(C)C	2107.8	Semi standard non polar	33892256
2,3-Dihydroabscisic alcohol,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)CCO[Si](C)(C)C)O[Si](C)(C)C	2045.8	Semi standard non polar	33892256
2,3-Dihydroabscisic alcohol,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)(C)C1(/C=C/C(C)CCO[Si](C)(C)C)O[Si](C)(C)C	2158.5	Standard non polar	33892256
2,3-Dihydroabscisic alcohol,1TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)CCO[Si](C)(C)C(C)(C)C	2337.7	Semi standard non polar	33892256
2,3-Dihydroabscisic alcohol,1TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)CCO)O[Si](C)(C)C(C)(C)C	2350.5	Semi standard non polar	33892256
2,3-Dihydroabscisic alcohol,1TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)CCO	2323.6	Semi standard non polar	33892256
2,3-Dihydroabscisic alcohol,2TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)C1(/C=C/C(C)CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2586.3	Semi standard non polar	33892256
2,3-Dihydroabscisic alcohol,2TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(O)/C=C/C(C)CCO[Si](C)(C)C(C)(C)C	2522.6	Semi standard non polar	33892256
2,3-Dihydroabscisic alcohol,2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)CCO)O[Si](C)(C)C(C)(C)C	2572.7	Semi standard non polar	33892256
2,3-Dihydroabscisic alcohol,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2757.8	Semi standard non polar	33892256
2,3-Dihydroabscisic alcohol,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)C1(/C=C/C(C)CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2769.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroabscisic alcohol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uy0-7940000000-8f6286d399709ce527dd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroabscisic alcohol GC-MS (2 TMS) - 70eV, Positive	splash10-0089-8439000000-cb8fa2d7d7fa88f7ba4c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroabscisic alcohol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroabscisic alcohol 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 - 2,3-Dihydroabscisic alcohol 10V, Positive-QTOF	splash10-0f79-2090000000-da6af6f4d5b17dd11b5e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 20V, Positive-QTOF	splash10-00kr-9460000000-39c645614c8e7c96ea5b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 40V, Positive-QTOF	splash10-0a4i-9100000000-a707a5c689603364129d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 10V, Negative-QTOF	splash10-0udi-0190000000-aabd3b80c1d2e694c081	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 20V, Negative-QTOF	splash10-0uk9-2190000000-102a7a82d9ae0ee42435	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 40V, Negative-QTOF	splash10-0pb9-8960000000-ae7510095aee08437ace	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 10V, Negative-QTOF	splash10-0udi-0590000000-42414c2efd5cefa685d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 20V, Negative-QTOF	splash10-0udi-0910000000-7936a1b92f163418e9d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 40V, Negative-QTOF	splash10-1009-2980000000-177830c79c671266c454	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 10V, Positive-QTOF	splash10-000i-0490000000-11bb89653537f750d080	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 20V, Positive-QTOF	splash10-0i10-5930000000-ba465b7c056987b587a6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,3-Dihydroabscisic alcohol 40V, Positive-QTOF	splash10-0a5d-9300000000-0161c5ccb3419d454df4	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB020484

KNApSAcK ID

Not Available

Chemspider ID

35015002

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752905

PDB ID

Not Available

ChEBI ID

168266

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 2,3-Dihydroabscisic alcohol (HMDB0040685)

MOL for HMDB0040685 (2,3-Dihydroabscisic alcohol)

3D MOL for HMDB0040685 (2,3-Dihydroabscisic alcohol)

3D SDF for HMDB0040685 (2,3-Dihydroabscisic alcohol)

3D-SDF for HMDB0040685 (2,3-Dihydroabscisic alcohol)

PDB for HMDB0040685 (2,3-Dihydroabscisic alcohol)

3D PDB for HMDB0040685 (2,3-Dihydroabscisic alcohol)

SMILES for HMDB0040685 (2,3-Dihydroabscisic alcohol)

INCHI for HMDB0040685 (2,3-Dihydroabscisic alcohol)

Structure for HMDB0040685 (2,3-Dihydroabscisic alcohol)

3D Structure for HMDB0040685 (2,3-Dihydroabscisic alcohol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra