PGX

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Summary

Name:7-[6-(3-HYDROPEROXY-OCT-1-ENYL)-2,3-DIOXA-BICYCLO[2.2.1]HEPT-5-YL]-HEPT-5-ENOIC ACID
Synonyms:PROSTAGLANDIN G2
Formula:C20 H32 O6
Formal charge:0
Molecular weight:368.464 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(5Z)-7-{(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]hept-5-yl}hept-5-enoic acid
OpenEye OEToolkits1.5.0(Z)-7-[(1S,4R,5R,6R)-5-[(E,3S)-3-hydroperoxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-6-yl]hept-5-enoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)CCC/C=C\CC2C1OOC(C1)C2/C=C/C(OO)CCCCC
SMILES_CANONICALCACTVS3.341CCCCC[C@H](OO)/C=C/[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O
SMILESCACTVS3.341CCCCC[CH](OO)C=C[CH]1[CH]2C[CH](OO2)[CH]1CC=CCCCC(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CCCCC[C@@H](\C=C\[C@H]1[C@H]2C[C@@H]([C@@H]1C\C=C/CCCC(=O)O)OO2)OO
SMILESOpenEye OEToolkits1.5.0CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)OO2)OO
InChIInChI1.03InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1
InChIKeyInChI1.03SGUKUZOVHSFKPH-YNNPMVKQSA-N
170172
PDB entries from 2020-10-21