NP-MRD: Showing NP-Card for abscisic acid (NP0279139)

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Record Information

Version

2.0

Created at

2022-09-09 04:25:19 UTC

Updated at

2024-09-03 04:16:30 UTC

NP-MRD ID

NP0279139

Natural Product DOI

https://doi.org/10.57994/0689

Secondary Accession Numbers

None

Natural Product Identification

Common Name

abscisic acid

Description

(+)-Abscisic acid, also known as ABA or abscisin II, belongs to the class of organic compounds known as abscisic acids and derivatives. abscisic acid is found in Alternaria brassicae, Artemisia capillaris, Ascophyllum nodosum, Botrytis cinerea, Rosisphaerella rosicola, Cinnamomum subavenium, Curvularia lunata, Cuscuta pentagona, Dioscorea japonica, Ipomoea nil, Isatis tinctoria, Macaranga triloba, Machilus zuihoensis, Nicotiana tabacum, Pisum sativum, Prunus domestica, Prunus persica, Robinia pseudoacacia, Solanum lycopersicum, Vicia faba, Vigna unguiculata, Xylocarpus granatum, Zanthoxylum simulans and Zea mays. abscisic acid was first documented in 1963 (PMID: 17741533). 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 (+)-abscisic acid is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 12114582) (PMID: 10915053) (PMID: 16169217) (PMID: 17582774).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -1.6331   -2.6053    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -1.1725    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -0.9234    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5845    0.4481    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615    0.7449    1.8064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    1.5226    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749    1.2453    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565    1.8637    1.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    2.0397   -1.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1037   -0.1612   -0.2372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9629   -0.4248   -1.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -0.4110    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3627   -0.3738   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622   -0.6137    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -0.9047    1.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -0.5986   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741   -0.3384   -1.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279   -0.0970   -2.6677 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386   -0.3538   -2.4962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -3.2948    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803   -2.7987   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -2.8031    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140   -1.7084    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770    1.8256   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058    2.4324    1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    2.8096    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    1.1628    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    2.0955    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    1.9566   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892    1.5984   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548    3.1093   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939   -1.2684   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -0.6240    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -0.1595   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003   -0.9178    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -1.8509    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165   -0.0749    2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245   -0.7987    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711    0.4230   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 13 12  2  0
 12 10  1  0
 10 11  1  6
 10  2  1  0
  2  1  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
 14 16  2  0
 16 17  1  0
 17 19  1  0
 17 18  2  0
  7 10  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 13 34  1  0
 12 33  1  0
 11 32  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
 16 38  1  0
 19 39  1  0
M  END


  Mrv1652309272007332D          

 19 19  0  0  1  0            999 V2000
    1.4933   -3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077   -4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -5.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -5.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512   -5.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223   -3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789   -4.3681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0644   -3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -5.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -5.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3645   -5.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7789   -5.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -5.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -5.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788   -3.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0643   -3.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  7  3  2  0  0  0  0
  3  5  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
  9 18  1  1  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0279139

> <DATABASE_NAME>
NP-MRD

> <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-YKALOCIXSA-N

> <FORMULA>
C15H20O4

> <MOLECULAR_WEIGHT>
264.3169

> <EXACT_MASS>
264.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.770775148938373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <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-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>
-3.4976545251493247

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
74.97639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abscisic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0       2.787  -7.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.121  -8.154   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.789  -8.154   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.455 -10.464   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.789  -9.694   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.122 -10.464   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.455  -7.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.455  -5.844   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.454  -8.154   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.120  -7.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.214  -8.154   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.214  -9.694   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.120 -10.464   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.547 -10.464   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.454  -9.694   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.981 -11.141   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.970  -9.426   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.454  -6.614   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.120  -5.844   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    7                                                       
CONECT    3    7    5                                                       
CONECT    4    5                                                            
CONECT    5    3    4    6                                                  
CONECT    6    5                                                            
CONECT    7    2    3    8                                                  
CONECT    8    7                                                            
CONECT    9    1   10   15   18                                             
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   15                                                       
CONECT   14   12                                                            
CONECT   15   16   17    9   13                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₁₅H₂₀O₄

Average Mass

264.3169 Da

Monoisotopic Mass

264.13616 Da

IUPAC Name

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

Traditional Name

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-YKALOCIXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	[email protected]	Not Available	Not Available	2023-06-14	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	[email protected]	Not Available	Not Available	2023-06-14	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	[email protected]	Not Available	Not Available	2023-06-14	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	[email protected]	Not Available	Not Available	2023-06-14	View Spectrum
HOMO2DJ NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	[email protected]	Not Available	Not Available	2023-06-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)	[email protected]	Not Available	Not Available	2023-06-14	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	[email protected]	Not Available	Not Available	2023-06-14	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.40 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alternaria brassicae	LOTUS Database	35616633
Artemisia capillaris	LOTUS Database	35616633
Ascophyllum nodosum	LOTUS Database	35616633
Botrytis cinerea	LOTUS Database	35616633
Cercospora rosicola	LOTUS Database	35616633
Cinnamomum subavenium	LOTUS Database	35616633
Curvularia lunata	LOTUS Database	35616633
Cuscuta pentagona	LOTUS Database	35616633
Dioscorea japonica	LOTUS Database	35616633
Ipomoea nil	LOTUS Database	35616633
Isatis tinctoria	LOTUS Database	35616633
Macaranga triloba	LOTUS Database	35616633
Machilus zuihoensis	LOTUS Database	35616633
Nicotiana tabacum	LOTUS Database	35616633
Pisum sativum	LOTUS Database	35616633
Prunus domestica	LOTUS Database	35616633
Prunus persica	LOTUS Database	35616633
Robinia pseudoacacia	LOTUS Database	35616633
Solanum lycopersicum	LOTUS Database	35616633
Vicia faba	LOTUS Database	35616633
Vigna unguiculata	LOTUS Database	35616633
Xylocarpus granatum	LOTUS Database	35616633
Zanthoxylum simulans	LOTUS Database	35616633
Zea mays	LOTUS Database	35616633

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-cis-abscisic acid (CHEBI:2365 )
Cyclofarnesane sesquiterpenoids (C06082 )
Farnesenes (C06082 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
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	27.77 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00000134

Chemspider ID

Not Available

KEGG Compound ID

C06082

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Abscisic_acid

METLIN ID

Not Available

PubChem Compound

5280896

PDB ID

Not Available

ChEBI ID

2365

Good Scents ID

Not Available

References

General References

Xu ZJ, Nakajima M, Suzuki Y, Yamaguchi I: Cloning and characterization of the abscisic acid-specific glucosyltransferase gene from adzuki bean seedlings. Plant Physiol. 2002 Jul;129(3):1285-95. doi: 10.1104/pp.001784. [PubMed:12114582 ]
Asami T, Min YK, Nakano T, Matsuyama T, Murofushi N, Yamaguchi I, Yoshida S: Synthesis and biological activity of 4'-methoxy derivatives of abscisic acid. Bioorg Med Chem Lett. 2000 Jul 17;10(14):1571-4. doi: 10.1016/s0960-894x(00)00302-4. [PubMed:10915053 ]
Ueno K, Yoneyama H, Saito S, Mizutani M, Sakata K, Hirai N, Todoroki Y: A lead compound for the development of ABA 8'-hydroxylase inhibitors. Bioorg Med Chem Lett. 2005 Dec 1;15(23):5226-9. doi: 10.1016/j.bmcl.2005.08.042. Epub 2005 Sep 16. [PubMed:16169217 ]
Ueno K, Yoneyama H, Mizutani M, Hirai N, Todoroki Y: Asymmetrical ligand binding by abscisic acid 8'-hydroxylase. Bioorg Med Chem. 2007 Sep 15;15(18):6311-22. doi: 10.1016/j.bmc.2007.06.010. Epub 2007 Jun 8. [PubMed:17582774 ]
Ohkuma K, Lyon JL, Addicott FT, Smith OE: Abscisin II, an Abscission-Accelerating Substance from Young Cotton Fruit. Science. 1963 Dec 20;142(3599):1592-3. doi: 10.1126/science.142.3599.1592. [PubMed:17741533 ]
LOTUS database [Link]

Showing NP-Card for abscisic acid (NP0279139)

MOL for NP0279139 (abscisic acid)

3D MOL for NP0279139 (abscisic acid)

3D SDF for NP0279139 (abscisic acid)

3D-SDF for NP0279139 (abscisic acid)

PDB for NP0279139 (abscisic acid)

3D PDB for NP0279139 (abscisic acid)

SMILES for NP0279139 (abscisic acid)

INCHI for NP0279139 (abscisic acid)

Structure for NP0279139 (abscisic acid)

3D Structure for NP0279139 (abscisic acid)