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Summary
Name:2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THREO-PENTARIC ACID
Synonyms:2,3-BIS((E)-3-(4-HYDROXYPHENYL)ACRYLOYLOXY)PENTANEDIOIC ACID
Formula:C23 H20 O10
Formal charge:0
Formula weight:456.399 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-deoxy-3,4-bis-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-L-threo-pentaric acid
OpenEye OEToolkits1.5.0(2R,3S)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]pentanedioic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(OC(=O)\C=C\c1ccc(O)cc1)C(OC(=O)/C=C/c2ccc(O)cc2)CC(=O)O
SMILES_CANONICALCACTVS3.341OC(=O)C[C@H](OC(=O)/C=C/c1ccc(O)cc1)[C@@H](OC(=O)\C=C\c2ccc(O)cc2)C(O)=O
SMILESCACTVS3.341OC(=O)C[CH](OC(=O)C=Cc1ccc(O)cc1)[CH](OC(=O)C=Cc2ccc(O)cc2)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(ccc1\C=C\C(=O)O[C@@H](CC(=O)O)[C@H](C(=O)O)OC(=O)\C=C\c2ccc(cc2)O)O
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1C=CC(=O)OC(CC(=O)O)C(C(=O)O)OC(=O)C=Cc2ccc(cc2)O)O
InChIInChI1.03InChI=1S/C23H20O10/c24-16-7-1-14(2-8-16)5-11-20(28)32-18(13-19(26)27)22(23(30)31)33-21(29)12-6-15-3-9-17(25)10-4-15/h1-12,18,22,24-25H,13H2,(H,26,27)(H,30,31)/b11-5+,12-6+/t18-,22+/m0/s1
InChIKeyInChI1.03VJLMRHSHSNLOGC-NOPZTHQXSA-N

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PDB entries from 2024-05-01

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