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80445-66-5 molecular structure
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(6E,8E,10E,14E,17E)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoic acid

ChemBase ID: 131512
Molecular Formular: C20H30O4
Molecular Mass: 334.4498
Monoisotopic Mass: 334.21440944
SMILES and InChIs

SMILES:
CC/C=C/C/C=C/CC(/C=C/C=C/C=C/C(CCCC(=O)O)O)O
Canonical SMILES:
CC/C=C/C/C=C/CC(/C=C/C=C/C=C/C(CCCC(=O)O)O)O
InChI:
InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/b4-3+,8-7+,9-6+,14-10+,15-11+
InChIKey:
BISQPGCQOHLHQK-RUEGXZCXSA-N

Cite this record

CBID:131512 http://www.chembase.cn/molecule-131512.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6E,8E,10E,14E,17E)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoic acid
IUPAC Traditional name
5,12-DiHEPE
Synonyms
([5S,12R]-Dihydroxy-[6Z,8E,10E,14Z,17Z]-eicosapentaenoic acid
Leukotriene B5
CAS Number
80445-66-5
MDL Number
MFCD00065877
PubChem SID
24896513
162225790
PubChem CID
5312988

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
L9024 external link Add to cart Please log in.
Data Source Data ID
PubChem 5312988 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.646345  H Acceptors
H Donor LogD (pH = 5.5) 2.853955 
LogD (pH = 7.4) 1.076488  Log P 3.763627 
Molar Refractivity 104.1016 cm3 Polarizability 38.107464 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1170 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
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 1170 3/PG 2 expand Show data source
Storage Temperature
-70°C expand Show data source
Purity
≥97% (HPLC) expand Show data source
Concentration
~100 μg/mL in ethanol expand Show data source
Shipped in
dry ice expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L9024 external link
包装
Packaged under argon.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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