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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:59:56 UTC

Update Date

2022-03-07 02:56:14 UTC

HMDB ID

HMDB0039516

Secondary Accession Numbers

HMDB39516

Metabolite Identification

Common Name

4'-Dihydroabscisic acid

Description

4'-Dihydroabscisic acid belongs to the class of organic compounds known as abscisic acids and derivatives. These are terpene compounds containing the abscisic acid moiety, which is characterized by a 3-methylpenta-2,4-dienoic acid attached to the C1 carbon of a 4-oxocyclohex-2-ene moiety. Based on a literature review a small amount of articles have been published on 4'-Dihydroabscisic acid.

Structure

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

HMDB0039516
     RDKit          3D
4'-Dihydroabscisic acid
 41 41  0  0  0  0  0  0  0  0999 V2000
   -0.6891   -2.1472   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -0.9667   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967   -1.0263   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185    0.0434   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487   -0.5533    0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    1.0283    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    0.7896    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    2.1219    1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -0.1804    2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    0.2712   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626    1.2549   -1.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    0.0602    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.2061   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    0.0121   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -0.3759    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    0.1952   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2856    0.0156   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    0.2111   -1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976   -0.3369    0.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -3.0699   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -2.3185   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643   -1.9033   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566   -1.9534   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839    0.5540   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0357   -1.4397   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    2.0500    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018    1.0175    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    2.7237    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    2.0116    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    2.6038    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -1.1353    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -0.4879    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    0.2669    2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.9083   -2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -0.2213    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479    0.4952   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -0.5707    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -1.3391    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531    0.4497    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.4872   -2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729    0.2481    1.0798 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  1  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  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 10  2  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
M  END


  Mrv0541 02241211482D          

 19 19  0  0  0  0            999 V2000
   -2.4984    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714    1.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0712    1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039516

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,12,16,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+

> <INCHI_KEY>
MWGXQVSTMXPXIW-WEYXYWBQSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.3328

> <EXACT_MASS>
266.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.938158183849954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.6819370053333333

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.433634168318516

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.781546147657975

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8636632105539386

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
75.87379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039516
     RDKit          3D
4'-Dihydroabscisic acid
 41 41  0  0  0  0  0  0  0  0999 V2000
   -0.6891   -2.1472   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -0.9667   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967   -1.0263   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185    0.0434   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487   -0.5533    0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    1.0283    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    0.7896    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    2.1219    1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -0.1804    2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    0.2712   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626    1.2549   -1.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    0.0602    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.2061   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    0.0121   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -0.3759    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    0.1952   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2856    0.0156   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    0.2111   -1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976   -0.3369    0.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -3.0699   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -2.3185   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643   -1.9033   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566   -1.9534   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839    0.5540   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0357   -1.4397   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    2.0500    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018    1.0175    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    2.7237    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    2.0116    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    2.6038    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -1.1353    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -0.4879    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    0.2669    2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.9083   -2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -0.2213    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479    0.4952   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -0.5707    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -1.3391    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531    0.4497    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.4872   -2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729    0.2481    1.0798 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  1  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  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 10  2  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.664   0.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.664  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.331  -2.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.000  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.000   0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.331   0.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.101   2.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.560   2.105   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.999  -2.311   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.664  -2.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.664   0.769   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.667   0.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.000   0.769   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.333   0.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.666   0.769   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.664  -0.769   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.000   2.311   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.666   2.311   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.999  -0.001   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6   11   16                                             
CONECT    6    1    5    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    2                                                            
CONECT   10    4                                                            
CONECT   11    5   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   18   19                                                  
CONECT   16    5                                                            
CONECT   17   13                                                            
CONECT   18   15                                                            
CONECT   19   15                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0039516
HETATM    1  C1  UNL     1      -0.689  -2.147  -1.275  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.482  -0.967  -0.815  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.797  -1.026  -0.863  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.719   0.043  -0.450  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.849  -0.553   0.108  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.126   1.028   0.503  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.690   0.790   0.841  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.085   2.122   1.261  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.599  -0.180   2.005  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.874   0.271  -0.306  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.863   1.255  -1.300  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.525   0.060   0.172  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.551   0.206  -0.605  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.941   0.012  -0.189  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.302  -0.376   1.176  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.908   0.195  -1.089  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.286   0.016  -0.723  1.00  0.00           C  
HETATM   18  O3  UNL     1       6.153   0.211  -1.651  1.00  0.00           O  
HETATM   19  O4  UNL     1       5.798  -0.337   0.487  1.00  0.00           O  
HETATM   20  H1  UNL     1      -1.310  -3.070  -1.238  1.00  0.00           H  
HETATM   21  H2  UNL     1       0.213  -2.319  -0.661  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.364  -1.903  -2.322  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.257  -1.953  -1.245  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.084   0.554  -1.386  1.00  0.00           H  
HETATM   25  H6  UNL     1      -5.036  -1.440  -0.261  1.00  0.00           H  
HETATM   26  H7  UNL     1      -3.251   2.050   0.084  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.702   1.018   1.452  1.00  0.00           H  
HETATM   28  H9  UNL     1      -0.964   2.724   0.328  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.081   2.012   1.701  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.803   2.604   1.970  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.105  -1.135   1.690  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.610  -0.488   2.365  1.00  0.00           H  
HETATM   33  H14 UNL     1      -1.027   0.267   2.848  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.584   0.908  -2.176  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.656  -0.221   1.202  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.348   0.495  -1.644  1.00  0.00           H  
HETATM   37  H18 UNL     1       2.451  -0.571   1.859  1.00  0.00           H  
HETATM   38  H19 UNL     1       3.867  -1.339   1.160  1.00  0.00           H  
HETATM   39  H20 UNL     1       3.953   0.450   1.587  1.00  0.00           H  
HETATM   40  H21 UNL     1       3.623   0.487  -2.119  1.00  0.00           H  
HETATM   41  H22 UNL     1       6.373   0.248   1.080  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3   10
CONECT    3    4   23
CONECT    4    5    6   24
CONECT    5   25
CONECT    6    7   26   27
CONECT    7    8    9   10
CONECT    8   28   29   30
CONECT    9   31   32   33
CONECT   10   11   12
CONECT   11   34
CONECT   12   13   13   35
CONECT   13   14   36
CONECT   14   15   16   16
CONECT   15   37   38   39
CONECT   16   17   40
CONECT   17   18   18   19
CONECT   19   41
END

HMDB0039516
     RDKit          3D
4'-Dihydroabscisic acid
 41 41  0  0  0  0  0  0  0  0999 V2000
   -0.6891   -2.1472   -1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -0.9667   -0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967   -1.0263   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7185    0.0434   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487   -0.5533    0.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258    1.0283    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    0.7896    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    2.1219    1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5994   -0.1804    2.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    0.2712   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626    1.2549   -1.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    0.0602    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.2061   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    0.0121   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -0.3759    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083    0.1952   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2856    0.0156   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    0.2111   -1.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7976   -0.3369    0.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -3.0699   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -2.3185   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643   -1.9033   -2.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2566   -1.9534   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839    0.5540   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0357   -1.4397   -0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2511    2.0500    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018    1.0175    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    2.7237    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812    2.0116    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8026    2.6038    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046   -1.1353    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -0.4879    2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    0.2669    2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.9083   -2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557   -0.2213    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479    0.4952   -1.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -0.5707    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -1.3391    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531    0.4497    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.4872   -2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729    0.2481    1.0798 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  1  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  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 10  2  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 19 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4'-Dihydroabscisate	Generator
2-trans-4'-Dihydroabscisate	HMDB
4'-Dihydroabscisic acid	ChEBI

Chemical Formula

C₁₅H₂₂O₄

Average Molecular Weight

266.3328

Monoisotopic Molecular Weight

266.151809192

IUPAC Name

(2E,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

Traditional Name

(2E,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid

CAS Registry Number

84026-26-6

SMILES

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

InChI Identifier

InChI=1S/C15H22O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,12,16,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+

InChI Key

MWGXQVSTMXPXIW-WEYXYWBQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as abscisic acids and derivatives. These are terpene compounds containing the abscisic acid moiety, which is characterized by a 3-methylpenta-2,4-dienoic acid attached to the C1 carbon of a 4-oxocyclohex-2-ene moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Abscisic acids and derivatives

Alternative Parents

Substituents

Abscisic acid
Medium-chain fatty acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Tertiary alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Organic oxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039516)
Cell membrane (HMDB: HMDB0039516)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039516)

Source

Endogenous

Endogenous (HMDB: HMDB0039516)

Plant

Fabaceae (HMDB: HMDB0039516)

Animal

Animal (HMDB: HMDB0039516)

Exogenous

Food

Food (HMDB: HMDB0039516)

Pulse

Pulses (FooDB: FOOD00867)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0039516)

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039516)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039516)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039516)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039516)

Nutrient

Nutrient (HMDB: HMDB0039516)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039516)

Emulsifier (HMDB: HMDB0039516)

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	0.48 g/L	ALOGPS
logP	1.39	ALOGPS
logP	1.68	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.78	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75.87 m³·mol⁻¹	ChemAxon
Polarizability	28.94 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]+	166.519	31661259
DarkChem	[M-H]-	160.956	31661259
DeepCCS	[M+H]+	182.73	30932474
DeepCCS	[M-H]-	180.372	30932474
DeepCCS	[M-2H]-	213.258	30932474
DeepCCS	[M+Na]+	188.823	30932474
AllCCS	[M+H]+	164.2	32859911
AllCCS	[M+H-H2O]+	160.8	32859911
AllCCS	[M+NH4]+	167.4	32859911
AllCCS	[M+Na]+	168.3	32859911
AllCCS	[M-H]-	166.9	32859911
AllCCS	[M+Na-2H]-	167.4	32859911
AllCCS	[M+HCOO]-	168.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4'-Dihydroabscisic acid	C\C(\C=C\C1(O)C(C)=CC(O)CC1(C)C)=C/C(O)=O	3802.3	Standard polar	33892256
4'-Dihydroabscisic acid	C\C(\C=C\C1(O)C(C)=CC(O)CC1(C)C)=C/C(O)=O	2070.5	Standard non polar	33892256
4'-Dihydroabscisic acid	C\C(\C=C\C1(O)C(C)=CC(O)CC1(C)C)=C/C(O)=O	2198.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4'-Dihydroabscisic acid,1TMS,isomer #1	CC1=CC(O)CC(C)(C)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C	2297.8	Semi standard non polar	33892256
4'-Dihydroabscisic acid,1TMS,isomer #2	CC1=CC(O[Si](C)(C)C)CC(C)(C)C1(O)/C=C/C(C)=C/C(=O)O	2252.9	Semi standard non polar	33892256
4'-Dihydroabscisic acid,1TMS,isomer #3	CC1=CC(O)CC(C)(C)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C	2280.0	Semi standard non polar	33892256
4'-Dihydroabscisic acid,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)CC(C)(C)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C	2273.1	Semi standard non polar	33892256
4'-Dihydroabscisic acid,2TMS,isomer #2	CC1=CC(O)CC(C)(C)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2300.5	Semi standard non polar	33892256
4'-Dihydroabscisic acid,2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)CC(C)(C)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C	2265.7	Semi standard non polar	33892256
4'-Dihydroabscisic acid,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)CC(C)(C)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2292.7	Semi standard non polar	33892256
4'-Dihydroabscisic acid,1TBDMS,isomer #1	CC1=CC(O)CC(C)(C)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C(C)(C)C	2541.0	Semi standard non polar	33892256
4'-Dihydroabscisic acid,1TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(C)C1(O)/C=C/C(C)=C/C(=O)O	2509.9	Semi standard non polar	33892256
4'-Dihydroabscisic acid,1TBDMS,isomer #3	CC1=CC(O)CC(C)(C)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C	2525.6	Semi standard non polar	33892256
4'-Dihydroabscisic acid,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(C)C1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C(C)(C)C	2750.0	Semi standard non polar	33892256
4'-Dihydroabscisic acid,2TBDMS,isomer #2	CC1=CC(O)CC(C)(C)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2745.4	Semi standard non polar	33892256
4'-Dihydroabscisic acid,2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(C)C1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C	2749.8	Semi standard non polar	33892256
4'-Dihydroabscisic acid,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(C)C1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2975.4	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'-Dihydroabscisic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-052s-9680000000-47d17b032bac1575ae5d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Dihydroabscisic acid GC-MS (3 TMS) - 70eV, Positive	splash10-016u-7318900000-674c8a0000651ae26e3a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4'-Dihydroabscisic 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 - 4'-Dihydroabscisic acid 10V, Positive-QTOF	splash10-00l2-0090000000-64df40fb8d3bf1b2620c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Dihydroabscisic acid 20V, Positive-QTOF	splash10-0pbi-1690000000-798f14755a43fab676de	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Dihydroabscisic acid 40V, Positive-QTOF	splash10-05du-6900000000-31bfaa640c9bcf63fee7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Dihydroabscisic acid 10V, Negative-QTOF	splash10-014i-0190000000-61daf79a9eb9a6b32a1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Dihydroabscisic acid 20V, Negative-QTOF	splash10-0gi1-1190000000-b14e1a9dcf477874bed0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Dihydroabscisic acid 40V, Negative-QTOF	splash10-0a4i-9670000000-5f57be9c2323539c674a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Dihydroabscisic acid 10V, Positive-QTOF	splash10-0002-0290000000-dfd5b911ab55782dfdad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Dihydroabscisic acid 20V, Positive-QTOF	splash10-000i-1970000000-3560d1d25e1f437ae74a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Dihydroabscisic acid 40V, Positive-QTOF	splash10-0gwr-9500000000-a213d430b2665c1c0778	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Dihydroabscisic acid 10V, Negative-QTOF	splash10-00di-0190000000-eeacb6a894052610c162	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Dihydroabscisic acid 20V, Negative-QTOF	splash10-0udi-0950000000-fe7db23e0de6766f4435	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4'-Dihydroabscisic acid 40V, Negative-QTOF	splash10-0zg0-1390000000-2bbad052bae60a29bde2	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

FDB019127

KNApSAcK ID

C00054334

Chemspider ID

14923529

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13629011

PDB ID

Not Available

ChEBI ID

136934

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 4'-Dihydroabscisic acid (HMDB0039516)

MOL for HMDB0039516 (4'-Dihydroabscisic acid)

3D MOL for HMDB0039516 (4'-Dihydroabscisic acid)

3D SDF for HMDB0039516 (4'-Dihydroabscisic acid)

3D-SDF for HMDB0039516 (4'-Dihydroabscisic acid)

PDB for HMDB0039516 (4'-Dihydroabscisic acid)

3D PDB for HMDB0039516 (4'-Dihydroabscisic acid)

SMILES for HMDB0039516 (4'-Dihydroabscisic acid)

INCHI for HMDB0039516 (4'-Dihydroabscisic acid)

Structure for HMDB0039516 (4'-Dihydroabscisic acid)

3D Structure for HMDB0039516 (4'-Dihydroabscisic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra