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13345-50-1 molecular structure
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(5Z)-7-[(1R,2S)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid

ChemBase ID: 131598
Molecular Formular: C20H30O4
Molecular Mass: 334.4498
Monoisotopic Mass: 334.21440944
SMILES and InChIs

SMILES:
CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O
Canonical SMILES:
CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O
InChI:
InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1
InChIKey:
MYHXHCUNDDAEOZ-FOSBLDSVSA-N

Cite this record

CBID:131598 http://www.chembase.cn/molecule-131598.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5Z)-7-[(1R,2S)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
IUPAC Traditional name
prostaglandin A2
Synonyms
(5Z,13E,15S)-15-Hydroxy-9-oxoprosta-5,10,13-trien-1-oic acid
PGA2
Prostaglandin A2 solution
CAS Number
13345-50-1
MDL Number
MFCD00077859
Beilstein Number
2221844
PubChem SID
162225876
24898548
PubChem CID
5280880

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P4547 external link Add to cart Please log in.
Data Source Data ID
PubChem 5280880 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4020348  H Acceptors
H Donor LogD (pH = 5.5) 3.2462447 
LogD (pH = 7.4) 1.4895177  Log P 4.375951 
Molar Refractivity 99.0899 cm3 Polarizability 37.313618 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
15.8 °F expand Show data source
-9 °C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1231 expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-36-66-67 expand Show data source
Safety Statements
16-26 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H319-H336 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1231 3/PG 2 expand Show data source
Supplemental Hazard Statements
Repeated exposure may cause skin dryness or cracking. expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~95% expand Show data source
Concentration
10 mg/mL in methyl acetate expand Show data source
Biological Source
synthetic expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P4547 external link
Biochem/physiol Actions
Blocks cell cycle at G2/M; induces apoptosis in tumor cells; inhibits viral replication; PPARγ agonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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