154978-38-8
6(R)-(4-CARBOXYPHENYLTHIO)-5(S)-HYDROXY-7(E),9(E),11(Z),14(Z)-EICOSATETRAENOIC ACID
Name6(R)-(4-CARBOXYPHENYLTHIO)-5(S)-HYDROXY-7(E),9(E),11(Z),14(Z)-EICOSATETRAENOIC ACID
1Identification
【Name】
6(R)-(4-CARBOXYPHENYLTHIO)-5(S)-HYDROXY-7(E),9(E),11(Z),14(Z)-EICOSATETRAENOIC ACID
【CAS】
【MDL】
MFCD00898723
【English Synonyms】
【Formula】
C27 H36 O5 S
【MolWeight】
472.642
【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
【InChIKey】
InChIKey=PKJINWOACFYDQN-RBVMPENBSA-N
【SMILES】
CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)Sc1ccc(cc1)C(=O)O
【MOL File】
6(R)-(4-CARBOXYPHENY….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:3
H bond acceptor:5
XLogP3:8.0
Bulk/Fine:FB
3Material Safety Data Sheet(MSDS)
4CML File
6(R)-(4-CARBOXYPHENYLTHIO)-5(S)-HYDROXY-7(E),9(E),11(Z),14(Z)-EICOSATETRAENOIC ACID.cml