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OFF : Summary

Code

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One-letter code

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Molecule name

2-DEOXY-3,4-BIS-O-[3-(4-HYDROXYPHENYL)PROPANOYL]-L-THREO-PENTARIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-deoxy-3,4-bis-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-L-threo-pentaric acid
OpenEye OEToolkits 1.5.0 (2R,3S)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]pentanedioic acid

Formula

C23 H20 O10

Formal charge

0

Molecular weight

456.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(OC(=O)\C=C\c1ccc(O)cc1)C(OC(=O)/C=C/c2ccc(O)cc2)CC(=O)O
SMILES CACTVS 3.341 OC(=O)C[CH](OC(=O)C=Cc1ccc(O)cc1)[CH](OC(=O)C=Cc2ccc(O)cc2)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C=CC(=O)OC(CC(=O)O)C(C(=O)O)OC(=O)C=Cc2ccc(cc2)O)O
Canonical SMILES CACTVS 3.341 OC(=O)C[C@H](OC(=O)/C=C/c1ccc(O)cc1)[C@@H](OC(=O)\C=C\c2ccc(O)cc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1\C=C\C(=O)O[C@@H](CC(=O)O)[C@H](C(=O)O)OC(=O)\C=C\c2ccc(cc2)O)O

IUPAC InChI

InChI=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

IUPAC InChI key

VJLMRHSHSNLOGC-NOPZTHQXSA-N
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wwPDB Information

Atom count

53 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-01-26

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned