Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 05:50:09 UTC

Update Date

2021-09-24 05:50:09 UTC

HMDB ID

HMDB0303940

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+)-cis-abscisic aldehyde

Description

(+)-cis-abscisic aldehyde is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Thus, (+)-cis-abscisic aldehyde is considered to be an isoprenoid lipid molecule (+)-cis-abscisic aldehyde is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (+)-cis-abscisic aldehyde can be found in a number of food items such as american cranberry, wild leek, lotus, and yautia, which makes (+)-cis-abscisic aldehyde a potential biomarker for the consumption of these food products.

Structure

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

HMDB0303940
     RDKit          3D
(+)-cis-abscisic aldehyde
 38 38  0  0  0  0  0  0  0  0999 V2000
   -0.4397    0.9225    2.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    0.3191    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    0.6471    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264    0.0809    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500    0.3797    0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -0.8779   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -0.3985   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205    1.0881   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356   -1.1224   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -0.6720    0.5158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2557   -1.9147    0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -0.6264    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    0.0827   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    0.0385   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478   -0.8414    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    0.7211   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    1.5885   -1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0686    2.2253   -2.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    1.8450    2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682    0.1772    2.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    1.2558    3.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978    1.3536    2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -1.8863   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -0.9149   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    1.6607   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    1.4375   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    1.3091   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -1.1683   -2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156   -2.2098   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -0.6420   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -2.4046    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.2285    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    0.6917   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -0.4531    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -1.8718    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -0.9150    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207    0.6206   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066    1.7031   -2.1509 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
 10  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
M  END


  Mrv1652303082006212D          

 21 21  0  0  1  0            999 V2000
   -0.8764    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3128    4.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    2.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    4.6840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    2.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  2  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  1  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  2  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  6  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303940

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1

> <INCHI_KEY>
RIKWDZWVHUIUAM-KICRZJJPSA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.322

> <EXACT_MASS>
248.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.206170285456892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.9346592410000008

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.31335189982238

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.402624098139974

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4974903646466204

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
74.05099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abscisic aldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303940
     RDKit          3D
(+)-cis-abscisic aldehyde
 38 38  0  0  0  0  0  0  0  0999 V2000
   -0.4397    0.9225    2.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    0.3191    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    0.6471    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264    0.0809    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500    0.3797    0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -0.8779   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -0.3985   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205    1.0881   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356   -1.1224   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -0.6720    0.5158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2557   -1.9147    0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -0.6264    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    0.0827   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    0.0385   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478   -0.8414    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    0.7211   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    1.5885   -1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0686    2.2253   -2.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    1.8450    2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682    0.1772    2.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    1.2558    3.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978    1.3536    2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -1.8863   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -0.9149   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    1.6607   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    1.4375   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    1.3091   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -1.1683   -2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156   -2.2098   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -0.6420   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -2.4046    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.2285    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    0.6917   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -0.4531    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -1.8718    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -0.9150    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207    0.6206   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066    1.7031   -2.1509 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
 10  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
M  END

HEADER    PROTEIN                                 08-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-20         0                                  
HETATM    1  C   UNK     0      -1.636   5.849   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.517   1.273   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.527   2.987   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.870   4.937   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.407   7.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.924   7.831   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.119   6.117   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.451   9.278   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.324   3.490   0.000  0.00  0.00           O+0
HETATM   19  H   UNK     0       2.387   5.204   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      -0.583   8.743   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      -0.836   4.480   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5    7   11   19                                                  
CONECT    6    8   11   20                                                  
CONECT    7    5   15   21                                                  
CONECT    8    6   16                                                       
CONECT    9   12   13                                                       
CONECT   10   13   14                                                       
CONECT   11    1    5    6                                                  
CONECT   12    2    9   15                                                  
CONECT   13    9   10   17                                                  
CONECT   14    3    4   10   15                                             
CONECT   15    7   12   14   18                                             
CONECT   16    8                                                            
CONECT   17   13                                                            
CONECT   18   15                                                            
CONECT   19    5                                                            
CONECT   20    6                                                            
CONECT   21    7                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

COMPND    HMDB0303940
HETATM    1  C1  UNL     1      -0.440   0.922   2.540  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.323   0.319   1.512  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.619   0.647   1.459  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.526   0.081   0.467  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.750   0.380   0.418  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.939  -0.878  -0.497  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.493  -0.399  -0.744  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.521   1.088  -1.042  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.036  -1.122  -1.955  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.764  -0.672   0.516  1.00  0.00           C  
HETATM   11  O2  UNL     1      -1.256  -1.915   0.999  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.683  -0.626   0.517  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.462   0.083  -0.283  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.919   0.039  -0.177  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.548  -0.841   0.876  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.745   0.721  -0.944  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.244   1.589  -1.978  1.00  0.00           C  
HETATM   18  O3  UNL     1       4.069   2.225  -2.692  1.00  0.00           O  
HETATM   19  H1  UNL     1       0.064   1.845   2.182  1.00  0.00           H  
HETATM   20  H2  UNL     1       0.268   0.177   2.953  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.067   1.256   3.412  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.998   1.354   2.176  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.860  -1.886  -0.046  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.496  -0.915  -1.453  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.030   1.661  -0.252  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.594   1.438  -1.074  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.065   1.309  -2.006  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.922  -1.168  -2.659  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.816  -2.210  -1.757  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.245  -0.642  -2.544  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.489  -2.405   1.415  1.00  0.00           H  
HETATM   32  H14 UNL     1       1.225  -1.229   1.242  1.00  0.00           H  
HETATM   33  H15 UNL     1       1.012   0.692  -1.012  1.00  0.00           H  
HETATM   34  H16 UNL     1       3.256  -0.453   1.855  1.00  0.00           H  
HETATM   35  H17 UNL     1       3.099  -1.872   0.764  1.00  0.00           H  
HETATM   36  H18 UNL     1       4.625  -0.915   0.751  1.00  0.00           H  
HETATM   37  H19 UNL     1       4.821   0.621  -0.786  1.00  0.00           H  
HETATM   38  H20 UNL     1       2.207   1.703  -2.151  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3   10
CONECT    3    4   22
CONECT    4    5    5    6
CONECT    6    7   23   24
CONECT    7    8    9   10
CONECT    8   25   26   27
CONECT    9   28   29   30
CONECT   10   11   12
CONECT   11   31
CONECT   12   13   13   32
CONECT   13   14   33
CONECT   14   15   16   16
CONECT   15   34   35   36
CONECT   16   17   37
CONECT   17   18   18   38
END

HMDB0303940
     RDKit          3D
(+)-cis-abscisic aldehyde
 38 38  0  0  0  0  0  0  0  0999 V2000
   -0.4397    0.9225    2.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    0.3191    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6193    0.6471    1.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264    0.0809    0.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500    0.3797    0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390   -0.8779   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -0.3985   -0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205    1.0881   -1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356   -1.1224   -1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -0.6720    0.5158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2557   -1.9147    0.9992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -0.6264    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    0.0827   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    0.0385   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478   -0.8414    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    0.7211   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439    1.5885   -1.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0686    2.2253   -2.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640    1.8450    2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682    0.1772    2.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    1.2558    3.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978    1.3536    2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8597   -1.8863   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -0.9149   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0297    1.6607   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    1.4375   -1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650    1.3091   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220   -1.1683   -2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156   -2.2098   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -0.6420   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4891   -2.4046    1.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.2285    1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    0.6917   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -0.4531    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -1.8718    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -0.9150    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207    0.6206   -0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066    1.7031   -2.1509 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
 10  2  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-cis-(+)-Abscisic aldehyde	ChEBI
Abscisic aldehyde	ChEBI

Chemical Formula

C₁₅H₂₀O₃

Average Molecular Weight

248.322

Monoisotopic Molecular Weight

248.141244504

IUPAC Name

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

Traditional Name

abscisic aldehyde

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1

InChI Key

RIKWDZWVHUIUAM-KICRZJJPSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Cyclofarsesane sesquiterpenoid
Sesquiterpenoid
Cyclohexenone
Alpha,beta-unsaturated aldehyde
Enal
Tertiary alcohol
Ketone
Cyclic ketone
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

abscisic aldehyde (CHEBI:31157 )
Cyclofarnesane sesquiterpenoids (C13455 )
Cyclofarnesane sesquiterpenoids (LMPR0103050004 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

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

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
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)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

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

Citrus

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

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

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

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

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

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

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

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

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

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

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
logP	2.51	ALOGPS
logP	1.93	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.4	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	74.05 m³·mol⁻¹	ChemAxon
Polarizability	27.21 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
AllCCS	[M+H]+	158.85	32859911
AllCCS	[M+H-H2O]+	155.278	32859911
AllCCS	[M+Na]+	163.122	32859911
AllCCS	[M+NH4]+	162.168	32859911
AllCCS	[M-H]-	163.155	32859911
AllCCS	[M+Na-2H]-	163.683	32859911
AllCCS	[M+HCOO]-	164.378	32859911
DeepCCS	[M+H]+	172.244	30932474
DeepCCS	[M-H]-	169.848	30932474
DeepCCS	[M-2H]-	203.808	30932474
DeepCCS	[M+Na]+	178.48	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+)-cis-abscisic aldehyde,2TMS,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	2219.8	Semi standard non polar	33892256
(+)-cis-abscisic aldehyde,2TMS,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	2055.6	Standard non polar	33892256
(+)-cis-abscisic aldehyde,2TMS,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	2332.6	Standard polar	33892256
(+)-cis-abscisic aldehyde,2TBDMS,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	2682.4	Semi standard non polar	33892256
(+)-cis-abscisic aldehyde,2TBDMS,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	2509.1	Standard non polar	33892256
(+)-cis-abscisic aldehyde,2TBDMS,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	2528.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-cis-abscisic aldehyde GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	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 - (+)-cis-abscisic aldehyde 10V, Positive-QTOF	splash10-001j-2090000000-7c5af30c1322f9c28f9d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-abscisic aldehyde 20V, Positive-QTOF	splash10-001i-9460000000-d1ef68487eb2f4f700ff	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-abscisic aldehyde 40V, Positive-QTOF	splash10-0a4r-9100000000-9d362f528a31c856d223	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-abscisic aldehyde 10V, Negative-QTOF	splash10-0002-0190000000-cc91adfe070e4d5decb0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-abscisic aldehyde 20V, Negative-QTOF	splash10-014j-1190000000-3d0197128f6e56b9f8a1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-abscisic aldehyde 40V, Negative-QTOF	splash10-0zfu-9740000000-3dcbc823ff43b6b66c90	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-abscisic aldehyde 10V, Positive-QTOF	splash10-001i-0390000000-d709d6c317f0d15ae7c1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-abscisic aldehyde 20V, Positive-QTOF	splash10-01pw-8980000000-9a7ef295e45a9d037ddc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-abscisic aldehyde 40V, Positive-QTOF	splash10-054y-9300000000-d3a257ecf65c3dbc658d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-abscisic aldehyde 10V, Negative-QTOF	splash10-0udj-0980000000-942b54169f92dd6bede5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-abscisic aldehyde 20V, Negative-QTOF	splash10-0udi-0910000000-9ce165cf2b323af0c031	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-cis-abscisic aldehyde 40V, Negative-QTOF	splash10-0udr-2950000000-e637f9ddf99d663a0d63	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030071

KNApSAcK ID

Not Available

Chemspider ID

4445405

KEGG Compound ID

C13455

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

31157

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

Not Available

Showing metabocard for (+)-cis-abscisic aldehyde (HMDB0303940)

MOL for HMDB0303940 ((+)-cis-abscisic aldehyde)

3D MOL for HMDB0303940 ((+)-cis-abscisic aldehyde)

3D SDF for HMDB0303940 ((+)-cis-abscisic aldehyde)

3D-SDF for HMDB0303940 ((+)-cis-abscisic aldehyde)

PDB for HMDB0303940 ((+)-cis-abscisic aldehyde)

3D PDB for HMDB0303940 ((+)-cis-abscisic aldehyde)

SMILES for HMDB0303940 ((+)-cis-abscisic aldehyde)

INCHI for HMDB0303940 ((+)-cis-abscisic aldehyde)

Structure for HMDB0303940 ((+)-cis-abscisic aldehyde)

3D Structure for HMDB0303940 ((+)-cis-abscisic aldehyde)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra