Chem
J-GLOBAL ID：200907019171875016   Nikkaji number：J531.506I

BAY-u-9773

BAY-u-9773
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C27H36O5S
Molecular formula furigana： C27-H36-O5-S
Molecular weight： 472.640
InChI： InChI=1S/C27H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(28)15-14-17-26(29)30)33-23-20-18-22(19-21-23)27(31)32/h6-7,9-13,16,18-21,24-25,28H,2-5,8,14-15,17H2,1H3,(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t24-,25+/m0/s1
InChI key： PKJINWOACFYDQN-RBVMPENBSA-N
SMILES： CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](Sc1ccc(cc1)C(=O)O)[C@@H](O)CCCC(=O)O
Systematic name  (3)：
  • (5S,6R,7E,9E,11Z,14Z)-5-ヒドロキシ-6-[(4-カルボキシフェニル)チオ]-7,9,11,14-イコサテトラエン酸
  • 4-{[(4S,5R,6E,8E,10Z,13Z)-1-カルボキシ-4-ヒドロキシノナデカ-6,8,10,13-テトラエン-5-イル]スルファニル}安息香酸
  • 4-{[(4S,5R,6E,8E,10Z,13Z)-1-carboxy-4-hydroxynonadeca-6,8,10,13-tetraen-5-yl]sulfanyl}benzoic acid
Other name (2)：
  • BAY-u-9773
  • (5S,6R,7E,9E,11Z,14Z)-5-Hydroxy-6-[(4-carboxyphenyl)thio]-7,9,11,14-icosatetraenoic acid
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