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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 20:05:03 UTC

Update Date

2022-09-22 18:34:26 UTC

HMDB ID

HMDB0035140

Secondary Accession Numbers

HMDB35140

Metabolite Identification

Common Name

(S)-Abscisic acid

Description

(S)-Abscisic acid, also known as (S)-abscisate, 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 (S)-Abscisic acid.

Structure

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

HMDB0035140
     RDKit          3D
(S)-Abscisic acid
 39 39  0  0  0  0  0  0  0  0999 V2000
   -0.3743    2.2136    2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059    1.3978    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    1.9017    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    1.1557    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503    1.7053    0.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -0.2877    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -0.4965   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -1.9928   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    0.0924   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821    0.1210    0.7478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8181   -0.7825    1.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    0.3006    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -0.5798    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140   -0.4890   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    0.6645   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -1.4460   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427   -1.4813   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994   -2.4442   -0.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022   -0.4640   -1.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    2.0954    3.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109    3.2987    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.9575    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    2.8637    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -0.6978   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -0.8288    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526   -2.5670    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -2.2891   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -2.2793   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    0.4012   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110    0.9911   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -0.6307   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052   -1.7229    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940    1.1805   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -1.4745    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    0.3647   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    1.4417   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856    1.1519   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893   -2.3039    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927   -0.0412   -1.2925 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  1
 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
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
M  END


  Mrv1652309042000382D          

 19 19  0  0  0  0            999 V2000
   -2.5001    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    0.0006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7853    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1984    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160   -1.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    1.2388    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  2  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  1  0  0  0
  5 17  1  6  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  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 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035140

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1

> <INCHI_KEY>
JLIDBLDQVAYHNE-IBPUIESWSA-N

> <FORMULA>
C15H20O4

> <MOLECULAR_WEIGHT>
264.3169

> <EXACT_MASS>
264.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.323680500298323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.0932754933333335

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.403514092027617

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.738149522274699

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4976545251493256

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
74.9764

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-(+)-abscisic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035140
     RDKit          3D
(S)-Abscisic acid
 39 39  0  0  0  0  0  0  0  0999 V2000
   -0.3743    2.2136    2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059    1.3978    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    1.9017    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    1.1557    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503    1.7053    0.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -0.2877    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -0.4965   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -1.9928   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    0.0924   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821    0.1210    0.7478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8181   -0.7825    1.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    0.3006    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -0.5798    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140   -0.4890   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    0.6645   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -1.4460   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427   -1.4813   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994   -2.4442   -0.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022   -0.4640   -1.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    2.0954    3.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109    3.2987    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.9575    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    2.8637    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -0.6978   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -0.8288    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526   -2.5670    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -2.2891   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -2.2793   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    0.4012   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110    0.9911   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -0.6307   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052   -1.7229    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940    1.1805   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -1.4745    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    0.3647   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    1.4417   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856    1.1519   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893   -2.3039    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927   -0.0412   -1.2925 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  1
 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
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0      -4.667   0.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.667  -1.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.333  -2.312   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.001  -1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.001   0.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.333   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.104   2.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.561   2.106   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.003  -2.312   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.665  -2.312   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.667   0.770   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       2.001   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.335   0.001   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.669   0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.003   0.001   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.665  -0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.001   2.312   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.669   2.312   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   17                                             
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   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15                                                            
CONECT   17    5                                                            
CONECT   18   13                                                            
CONECT   19   15                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0035140
HETATM    1  C1  UNL     1      -0.374   2.214   2.036  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.406   1.398   1.332  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.628   1.902   1.293  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.673   1.156   0.623  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.750   1.705   0.279  1.00  0.00           O  
HETATM    6  C5  UNL     1      -3.416  -0.288   0.360  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.011  -0.497  -0.165  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.822  -1.993  -0.309  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.967   0.092  -1.559  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.982   0.121   0.748  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.818  -0.783   1.818  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.331   0.301   0.092  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.306  -0.580   0.205  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.614  -0.489  -0.397  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.986   0.664  -1.234  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.503  -1.446  -0.202  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.843  -1.481  -0.743  1.00  0.00           C  
HETATM   18  O3  UNL     1       5.599  -2.444  -0.489  1.00  0.00           O  
HETATM   19  O4  UNL     1       5.302  -0.464  -1.538  1.00  0.00           O  
HETATM   20  H1  UNL     1      -0.506   2.095   3.151  1.00  0.00           H  
HETATM   21  H2  UNL     1      -0.511   3.299   1.848  1.00  0.00           H  
HETATM   22  H3  UNL     1       0.652   1.957   1.736  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.859   2.864   1.756  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.115  -0.698  -0.396  1.00  0.00           H  
HETATM   25  H6  UNL     1      -3.524  -0.829   1.344  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.353  -2.567   0.481  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.777  -2.289  -0.452  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.349  -2.279  -1.266  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.950   0.401  -1.859  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.611   0.991  -1.663  1.00  0.00           H  
HETATM   31  H12 UNL     1      -2.313  -0.631  -2.328  1.00  0.00           H  
HETATM   32  H13 UNL     1      -0.805  -1.723   1.507  1.00  0.00           H  
HETATM   33  H14 UNL     1       0.494   1.180  -0.499  1.00  0.00           H  
HETATM   34  H15 UNL     1       1.100  -1.474   0.822  1.00  0.00           H  
HETATM   35  H16 UNL     1       3.296   0.365  -2.260  1.00  0.00           H  
HETATM   36  H17 UNL     1       2.227   1.442  -1.337  1.00  0.00           H  
HETATM   37  H18 UNL     1       3.886   1.152  -0.758  1.00  0.00           H  
HETATM   38  H19 UNL     1       3.189  -2.304   0.437  1.00  0.00           H  
HETATM   39  H20 UNL     1       6.193  -0.041  -1.293  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3   10
CONECT    3    4   23
CONECT    4    5    5    6
CONECT    6    7   24   25
CONECT    7    8    9   10
CONECT    8   26   27   28
CONECT    9   29   30   31
CONECT   10   11   12
CONECT   11   32
CONECT   12   13   13   33
CONECT   13   14   34
CONECT   14   15   16   16
CONECT   15   35   36   37
CONECT   16   17   38
CONECT   17   18   18   19
CONECT   19   39
END

HMDB0035140
     RDKit          3D
(S)-Abscisic acid
 39 39  0  0  0  0  0  0  0  0999 V2000
   -0.3743    2.2136    2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059    1.3978    1.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282    1.9017    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6728    1.1557    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503    1.7053    0.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -0.2877    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -0.4965   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -1.9928   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    0.0924   -1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821    0.1210    0.7478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8181   -0.7825    1.8175 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    0.3006    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -0.5798    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140   -0.4890   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857    0.6645   -1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -1.4460   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427   -1.4813   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994   -2.4442   -0.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022   -0.4640   -1.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    2.0954    3.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109    3.2987    1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    1.9575    1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    2.8637    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -0.6978   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -0.8288    1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3526   -2.5670    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -2.2891   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3494   -2.2793   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    0.4012   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110    0.9911   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -0.6307   -2.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052   -1.7229    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940    1.1805   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -1.4745    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    0.3647   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    1.4417   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856    1.1519   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1893   -2.3039    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927   -0.0412   -1.2925 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  1
 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
  6 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 19 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(7E,9E)-(6S)-6-Hydroxy-3-oxo-11-apo-epsilon-caroten-11-Oic acid	ChEBI
2-trans-(+)-ABA	ChEBI
(7E,9E)-(6S)-6-Hydroxy-3-oxo-11-apo-epsilon-caroten-11-Oate	Generator
(S)-Abscisate	Generator
(+)-Abscisic acid	HMDB
(+)-Abscisin II	HMDB
(+)-cis-Abscisic acid	HMDB
(S)-(+)-Abscisic acid	HMDB
2-cis,4-trans-Abscisic acid	HMDB
ABA	HMDB
ABK	HMDB
Abscisate	HMDB
Abscisic acid	HMDB
cis-Abscisic acid	HMDB
cis-trans-(+)-Abscissic acid	HMDB
Dormin (abscission factor)	HMDB
Dormin	HMDB
Abscisic acid, (+,-)-isomer	MeSH
Abscisic acid, (R)-isomer	MeSH
Abscissic acid	MeSH
Abscissins	MeSH
Abscisic acid monoammonium salt, (R)-isomer	MeSH
Abscisic acid, (e,e)-(+-)-isomer	MeSH
Abscisic acid, (e,Z)-(+,-)-isomer	MeSH
Abscisic acid, (Z,e)-isomer	MeSH

Chemical Formula

C₁₅H₂₀O₄

Average Molecular Weight

264.3169

Monoisotopic Molecular Weight

264.136159128

IUPAC Name

(2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

Traditional Name

(S)-(+)-abscisic acid

CAS Registry Number

21293-29-8

SMILES

OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C

InChI Identifier

InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1

InChI Key

JLIDBLDQVAYHNE-IBPUIESWSA-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
Cyclohexenone
Hydroxy fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Tertiary alcohol
Ketone
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

2-trans-abscisic acid (CHEBI:18743 )
Cyclofarnesane sesquiterpenoids (LMPR0103050001 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035140)

Source

Exogenous

Exogenous (HMDB: HMDB0035140)

Food

Food (HMDB: HMDB0035140)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Vegetable

Cabbage

Onion-family vegetable

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)

Cereal and cereal product

Cereal

Cereal product

Pasta (FooDB: FOOD00273)
Bulgur (FooDB: FOOD00741)
Semolina (FooDB: FOOD00745)
Flour (FooDB: FOOD00799)

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Soy sauce (FooDB: FOOD00694)
Miso (FooDB: FOOD00695)
Tofu (FooDB: FOOD00696)
Soy milk (FooDB: FOOD00736)
Soy cream (FooDB: FOOD00784)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Animal origin

Bovine

Cattle (Beef, Veal) (FooDB: FOOD00495)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Endogenous (HMDB: HMDB0035140)

Plant

Animal

Animal (HMDB: HMDB0035140)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035140)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035140)
Abscisic Acid Biosynthesis (PathBank: SMP0012019)
Neophaseic Acid Biosynthesis (PathBank: SMP0012031)
Phaseic Acid Biosynthesis (PathBank: SMP0012032)
Abscisic Acid Glucose Ester Metabolism (PathBank: SMP0012033)

Lipid metabolism pathway (HMDB: HMDB0035140)

Cellular process

Cell signaling (HMDB: HMDB0035140)

Biochemical process

Lipid transport (HMDB: HMDB0035140)

Role

Biological role

Energy source (HMDB: HMDB0035140)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035140)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	160 - 161 °C	Not Available
Boiling Point	458.74 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1472 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.896 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	1.88	ALOGPS
logP	2.09	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	74.98 m³·mol⁻¹	ChemAxon
Polarizability	28.32 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
DeepCCS	[M+H]+	165.675	30932474
DeepCCS	[M-H]-	163.317	30932474
DeepCCS	[M-2H]-	197.432	30932474
DeepCCS	[M+Na]+	172.65	30932474
AllCCS	[M+H]+	162.0	32859911
AllCCS	[M+H-H2O]+	158.6	32859911
AllCCS	[M+NH4]+	165.3	32859911
AllCCS	[M+Na]+	166.2	32859911
AllCCS	[M-H]-	165.9	32859911
AllCCS	[M+Na-2H]-	166.3	32859911
AllCCS	[M+HCOO]-	167.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.09 minutes	32390414
Predicted by Siyang on May 30, 2022	10.7235 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.44 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1994.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	206.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	128.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	156.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	57.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	395.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	373.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	64.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	822.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	360.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1124.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	248.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	304.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	299.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	217.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-Abscisic acid	OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C	3851.8	Standard polar	33892256
(S)-Abscisic acid	OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C	2028.7	Standard non polar	33892256
(S)-Abscisic acid	OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C	2243.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-Abscisic acid,1TMS,isomer #1	CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C	2307.1	Semi standard non polar	33892256
(S)-Abscisic acid,1TMS,isomer #2	CC1=CC(=O)CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C	2338.6	Semi standard non polar	33892256
(S)-Abscisic acid,1TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O	2293.2	Semi standard non polar	33892256
(S)-Abscisic acid,2TMS,isomer #1	CC1=CC(=O)CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2349.5	Semi standard non polar	33892256
(S)-Abscisic acid,2TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C	2280.2	Semi standard non polar	33892256
(S)-Abscisic acid,2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C	2301.5	Semi standard non polar	33892256
(S)-Abscisic acid,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2286.7	Semi standard non polar	33892256
(S)-Abscisic acid,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2240.8	Standard non polar	33892256
(S)-Abscisic acid,1TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C	2555.5	Semi standard non polar	33892256
(S)-Abscisic acid,1TBDMS,isomer #2	CC1=CC(=O)CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C(C)(C)C	2576.1	Semi standard non polar	33892256
(S)-Abscisic acid,1TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O	2530.5	Semi standard non polar	33892256
(S)-Abscisic acid,2TBDMS,isomer #1	CC1=CC(=O)CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2817.8	Semi standard non polar	33892256
(S)-Abscisic acid,2TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)[C@@]1(O)/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C	2761.7	Semi standard non polar	33892256
(S)-Abscisic acid,2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O)O[Si](C)(C)C(C)(C)C	2776.6	Semi standard non polar	33892256
(S)-Abscisic acid,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3004.0	Semi standard non polar	33892256
(S)-Abscisic acid,3TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C)(C)[C@]1(/C=C/C(C)=C/C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2863.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Abscisic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-014s-9450000000-afb61831d6a0af012708	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Abscisic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0096-7139000000-5edf01db0ed23b0bca61	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Abscisic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Abscisic 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 - (S)-Abscisic acid 10V, Positive-QTOF	splash10-014j-1090000000-e4208a39777c310ac058	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Abscisic acid 20V, Positive-QTOF	splash10-1009-3490000000-fef752f7126772f49b3f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Abscisic acid 40V, Positive-QTOF	splash10-052u-9500000000-bd11f5d74e205224d2b2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Abscisic acid 10V, Negative-QTOF	splash10-03xr-0190000000-acb6b959597c80571e92	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Abscisic acid 20V, Negative-QTOF	splash10-03xr-2190000000-8165ea079f93ecd06918	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Abscisic acid 40V, Negative-QTOF	splash10-0zg0-9440000000-9647ed01c7d8cc906ad5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Abscisic acid 10V, Positive-QTOF	splash10-0f6t-0190000000-0ecc7b50908de47bc4c2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Abscisic acid 20V, Positive-QTOF	splash10-0ug1-2590000000-824426f31ccac9ba79fb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Abscisic acid 40V, Positive-QTOF	splash10-0a5d-9300000000-d7c983ae0c007366c43c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Abscisic acid 10V, Negative-QTOF	splash10-0uxr-0790000000-037ab04b1a6333f654bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Abscisic acid 20V, Negative-QTOF	splash10-0udi-0970000000-8a5c19fdc3da6593c925	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Abscisic acid 40V, Negative-QTOF	splash10-0udi-2690000000-2645bc19e967225e3153	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5702609

PDB ID

Not Available

ChEBI ID

18743

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1133021

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 (S)-Abscisic acid (HMDB0035140)

MOL for HMDB0035140 ((S)-Abscisic acid)

3D MOL for HMDB0035140 ((S)-Abscisic acid)

3D SDF for HMDB0035140 ((S)-Abscisic acid)

3D-SDF for HMDB0035140 ((S)-Abscisic acid)

PDB for HMDB0035140 ((S)-Abscisic acid)

3D PDB for HMDB0035140 ((S)-Abscisic acid)

SMILES for HMDB0035140 ((S)-Abscisic acid)

INCHI for HMDB0035140 ((S)-Abscisic acid)

Structure for HMDB0035140 ((S)-Abscisic acid)

3D Structure for HMDB0035140 ((S)-Abscisic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra