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21293-29-8 molecular structure
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(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

ChemBase ID: 125576
Molecular Formular: C15H20O4
Molecular Mass: 264.3169
Monoisotopic Mass: 264.13615912
SMILES and InChIs

SMILES:
OC(=O)/C=C(/C)\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C
Canonical SMILES:
OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C
InChI:
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
InChIKey:
JLIDBLDQVAYHNE-YKALOCIXSA-N

Cite this record

CBID:125576 http://www.chembase.cn/molecule-125576.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
IUPAC Systematic name
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
IUPAC Traditional name
abscisic acid
Synonyms
(2Z,4E)-(S)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentanedienoic acid
Abscisic acid
Dormin
Abscisic acid
(S-(Z,E)])-5-(1-Hydroxy-2,6,6-trimethyl)-4-oxo-2-cyclohexen-1-yl-3-methyl-2,4-pentadienoic Acid
(+)-(S)-Abscisic Acid
(+)-(cis,trans)-Abscisic Acid
(+)-ABA
S-ABA
(+)-cis,trans-Abscisic Acid, 98%
(S)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-(2Z,4E)-pentadienoic acid
ABA
(+)-Abscisic acid
休眠素
CAS Number
21293-29-8
EC Number
244-319-5
MDL Number
MFCD00066545
Beilstein Number
2698956
PubChem SID
162219926
24890921
24844958
PubChem CID
5280896
CHEBI ID
2635
CHEMBL
288040
Chemspider ID
4444418
MeSH Name
Abscisic+Acid
Wikipedia Title
Abscisic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7381496  H Acceptors
H Donor LogD (pH = 5.5) 1.2628527 
LogD (pH = 7.4) -0.5142804  Log P 2.0932755 
Molar Refractivity 74.9764 cm3 Polarizability 28.11777 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Colorless crystals expand Show data source
Powder expand Show data source
White Powder expand Show data source
Melting Point
161-163C expand Show data source
163°C expand Show data source
Boiling Point
458.7°C (sublimes) expand Show data source
Density
1.193 g/mL expand Show data source
Partition Coefficient
1.896 expand Show data source
pKa
4.868 expand Show data source
pKb
9.129 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
RTECS
RZ2475100 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Safety Statements
S22, S24/25 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
99% (CH) expand Show data source
Grade
puriss. expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C15H20O4 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - A4906 external link
Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Biochem/physiol Actions
Plant hormone and growth regulator that is involved in several physiological mechanisms including seed dormancy, leaf abscission, stomatal movement, and plant stress responses. Through complex interactions with several intracellular signaling systems, it can regulate the expression of hundreds of plant genes.
Other Notes
Natural isomer of the abscission-accelerating plant hormone.
Application
(+)-Abscisic acid is a plant hormone and growth regulator involved in several physiological mechanisms including seed dormancy, leaf abscission, stomatal movement, and plant stress responses such as drought. Abscisic acid has been used in a study to learn about expression analysis of four peroxiredoxin genes from Tamarix hispida.
Sigma Aldrich - 00012 external link
Biochem/physiol Actions
Plant hormone and growth regulator that is involved in several physiological mechanisms including seed dormancy, leaf abscission, stomatal movement, and plant stress responses. Through complex interactions with several intracellular signaling systems, it can regulate the expression of hundreds of plant genes.
Other Notes
Natural plant growth regulator1; High-affinity binding sites for abscisic acid on the plasmalemma of Vicia faba guard cells2
Toronto Research Chemicals - A110000 external link
The natural isomer of the abscission-accelerating plant hormone.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Krochko, J.E., et al.: Plant Physiol., 118, 849 (1998)
  • • Jacobsen, J.V., et al.: Psysiol. Plant., 115, 428 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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