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54397-85-2 molecular structure
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7-[4,6-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)oxan-3-yl]hept-5-enoic acid

ChemBase ID: 103559
Molecular Formular: C20H34O6
Molecular Mass: 370.48036
Monoisotopic Mass: 370.23553881
SMILES and InChIs

SMILES:
CCCCCC(O)/C=C/C1OC(O)CC(O)C1C/C=C/CCCC(=O)O
Canonical SMILES:
CCCCCC(/C=C/C1OC(O)CC(C1C/C=C/CCCC(=O)O)O)O
InChI:
InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)
InChIKey:
XNRNNGPBEPRNAR-UHFFFAOYSA-N

Cite this record

CBID:103559 http://www.chembase.cn/molecule-103559.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-[4,6-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)oxan-3-yl]hept-5-enoic acid
IUPAC Traditional name
7-[4,6-dihydroxy-2-(3-hydroxyoct-1-en-1-yl)oxan-3-yl]hept-5-enoic acid
Synonyms
[5Z,9a,11RS,13E,15S]-9,11,15-Trihydroxythromboxa-5,13-dien-1-oic acid
THROMBOXANE B2
CAS Number
54397-85-2
PubChem SID
162103300
PubChem CID
5942660

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02152138 external link Add to cart Please log in.
Data Source Data ID
PubChem 5942660 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.273003  H Acceptors
H Donor LogD (pH = 5.5) 1.6731305 
LogD (pH = 7.4) -0.05950255  Log P 2.9229848 
Molar Refractivity 101.1844 cm3 Polarizability 39.44585 Å3
Polar Surface Area 107.22 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
94-96°C expand Show data source
Storage Condition
-20°C expand Show data source
MSDS Link
Download expand Show data source
Purity
>99% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02152138 external link
White crystalline powder
Purity: >99%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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