PVC

(2E,4R,5S)-2,3,4,5-TETRAHYDROXY-6-(PALMITOYLOXY)HEX-2-ENOIC ACID

Created: 2004-07-21
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count2
Bond Count69
Aromatic Bond Count0
2D diagram of PVC
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2E,4R,5S)-2,3,4,5-TETRAHYDROXY-6-(PALMITOYLOXY)HEX-2-ENOIC ACID
Systematic Name (OpenEye OEToolkits)(Z,4R,5S)-6-hexadecanoyloxy-2,3,4,5-tetrahydroxy-hex-2-enoic acid
FormulaC22 H40 O8
Molecular Weight432.548
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(OCC(O)C(O)C(/O)=C(/O)C(=O)O)CCCCCCCCCCCCCCC
SMILESCACTVS3.341CCCCCCCCCCCCCCCC(=O)OC[CH](O)[CH](O)C(O)=C(O)C(O)=O
SMILESOpenEye OEToolkits1.5.0CCCCCCCCCCCCCCCC(=O)OCC(C(C(=C(C(=O)O)O)O)O)O
Canonical SMILESCACTVS3.341 CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)\C(O)=C(O)/C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@H](/C(=C(\C(=O)O)/O)/O)O)O
InChIInChI1.03 InChI=1S/C22H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)30-16-17(23)19(25)20(26)21(27)22(28)29/h17,19,23,25-27H,2-16H2,1H3,(H,28,29)/b21-20-/t17-,19+/m0/s1
InChIKeyInChI1.03 XWTWKBKNEMLBKW-KCWNHAIFSA-N

Drug Info: DrugBank

DrugBank IDDB08438 
Name(2E,4R,5S)-2,3,4,5-TETRAHYDROXY-6-(PALMITOYLOXY)HEX-2-ENOIC ACID
Groups experimental
Synonyms(2E,4R,5S)-2,3,4,5-TETRAHYDROXY-6-(PALMITOYLOXY)HEX-2-ENOIC ACID

Drug Targets

NameTarget SequencePharmacological ActionActions
Hyaluronate lyaseMQTKTKKLIVSLSSLVLSGFLLNHYMTIGAEETTTNTIQQSQKEVQYQQR...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 54736482