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24769-56-0 molecular structure
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8-[(1R,2R,5R)-2-(carboxymethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid

ChemBase ID: 176428
Molecular Formular: C15H22O7
Molecular Mass: 314.33098
Monoisotopic Mass: 314.13655304
SMILES and InChIs

SMILES:
[C@@H]1(CC(=O)O)[C@@H](CCC(=O)CCCCC(=O)O)[C@@H](CC1=O)O
Canonical SMILES:
O=C(CC[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)O)CCCCC(=O)O
InChI:
InChI=1S/C15H22O7/c16-9(3-1-2-4-14(19)20)5-6-10-11(7-15(21)22)13(18)8-12(10)17/h10-12,17H,1-8H2,(H,19,20)(H,21,22)/t10-,11-,12-/m1/s1
InChIKey:
JQPGYJSSJIANAB-IJLUTSLNSA-N

Cite this record

CBID:176428 http://www.chembase.cn/molecule-176428.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-[(1R,2R,5R)-2-(carboxymethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid
IUPAC Traditional name
8-[(1R,2R,5R)-2-(carboxymethyl)-5-hydroxy-3-oxocyclopentyl]-6-oxooctanoic acid
Synonyms
(1R,2R,5R)-2-(2-Carboxyethyl)-5-hydroxy-ε,3-dioxocyclopentaneoctanoic Acid
(-)-7α-Hydroxy-5,11-diketotetranorprostan-1,16-dioic Acid
(-)-PGE2UM
7-Hydroxy-5,11-diketotetranorprosta-1,16-dioic Acid
PGE2UM
PGE-M
CAS Number
24769-56-0
PubChem SID
164232338
PubChem CID
71751558

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P294100 external link Add to cart
PubChem 71751558 external link
Data Source Data ID Price
TRC
P294100 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751558 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9676275  H Acceptors
H Donor LogD (pH = 5.5) -2.0328796 
LogD (pH = 7.4) -5.495626  Log P 0.4576217 
Molar Refractivity 74.9882 cm3 Polarizability 29.615044 Å3
Polar Surface Area 128.97 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P294100 external link
The major urinary metabolite of Prostaglandin E2 (P838610).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Boot, J., et al.: Prostaglandins, 8, 439 (1974)
  • • Huang, M., et al.: Cancer Res., 58, 1208 (1974)
  • • Dohadwala, M., et al.: J. Biol. Chem., 277, 50828 (1974)
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PATENTS

PATENTS

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INTERNET

INTERNET

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