MiMeDB: Showing metabocard for (S)-Abscisic acid (MMDBc0050855)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-05-16 20:08:31 UTC

Update Date

2024-04-30 20:42:48 UTC

Metabolite ID

MMDBc0050855

Metabolite Identification

Common Name

(S)-Abscisic acid

Description

(S)-Abscisic acid is found in alcoholic beverages. (S)-Abscisic acid is a constituent of cabbage, potato, lemon etc

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>
MMDBc0050855

> <DATABASE_NAME>
MIME

> <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

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

Molecular Formula

C₁₅H₂₀O₄

Average Mass

264.3169

Monoisotopic Mass

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

Not Available

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

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014s-9450000000-afb61831d6a0af012708	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0096-7139000000-5edf01db0ed23b0bca61	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-1090000000-e4208a39777c310ac058	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-1009-3490000000-fef752f7126772f49b3f	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052u-9500000000-bd11f5d74e205224d2b2	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-0190000000-acb6b959597c80571e92	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03xr-2190000000-8165ea079f93ecd06918	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zg0-9440000000-9647ed01c7d8cc906ad5	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f6t-0190000000-0ecc7b50908de47bc4c2	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ug1-2590000000-824426f31ccac9ba79fb	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5d-9300000000-d7c983ae0c007366c43c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0uxr-0790000000-037ab04b1a6333f654bb	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0970000000-8a5c19fdc3da6593c925	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-2690000000-2645bc19e967225e3153	2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites
Eukaryota/Fungi	Basidiomycota	8	Human feces
Eukaryota/Fungi	Ascomycota	10	Human feces; Human supragingival plaque
Bacteria	nah	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0035140

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

References

Synthesis Reference

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. doi: 10.1038/35036052. [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. doi: 10.1194/jlr.R600022-JLR200. 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. doi: 10.1194/jlr.R700005-JLR200. 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). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. 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 (MMDBc0050855)

MOL for #<Metabolite:0x00007f46ec7f3868>

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3D-SDF for #<Metabolite:0x00007f46ec7f3868>

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Structure for #<Metabolite:0x00007f46ec7f3868>

3D Structure for #<Metabolite:0x00007f46ec7f3868>