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116180-17-7 | 5,8,10,14,17-Eicosapentaenoic acid, 12-hydroxy-, (5Z,8Z,10E,12S,14Z,17Z)-
CAS No: 116180-17-7 Catalog No: AG000BUP MDL No:MFCD00132915
Product Description
Catalog Number:
AG000BUP
Chemical Name:
5,8,10,14,17-Eicosapentaenoic acid, 12-hydroxy-, (5Z,8Z,10E,12S,14Z,17Z)-
CAS Number:
116180-17-7
Molecular Formula:
C20H30O3
Molecular Weight:
318.4504
MDL Number:
MFCD00132915
IUPAC Name:
(5Z,8Z,10E,12S,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoic acid
InChI:
InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
InChI Key:
MCRJLMXYVFDXLS-UOLHMMFFSA-N
SMILES:
CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O
UNII:
SSF5HC6069
Properties
Complexity:
428
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
5
Exact Mass:
318.219g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
318.457g/mol
Monoisotopic Mass:
318.219g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
Literature
| Title | Journal |
|---|---|
| Insights into myalgic encephalomyelitis/chronic fatigue syndrome phenotypes through comprehensive metabolomics. | Scientific reports 20180101 |
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