CHEBI:210163 - Thuggacin A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Thuggacin A
ChEBI ID CHEBI:210163
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C35H53NO7S
Net Charge 0
Average Mass 631.870
Monoisotopic Mass 631.35427
InChI InChI=1S/C35H53NO7S/c1-7-9-10-12-15-26-19-27-21-44-34(36-27)24(5)29(38)20-28(37)16-13-11-14-17-30(43-35(26)42)33(41)32(40)25(6)31(39)23(4)18-22(3)8-2/h8,11,13-14,16,18-19,21,24-25,28-33,37-41H,7,9-10,12,15,17,20H2,1-6H3/b14-11-,16-13+,22-8+,23-18+,26-19+/t24-,25?,28-,29+,30+,31?,32-,33-/m0/s1
InChIKey CGUNOWXWUXNOPE-IZQHEKLCSA-N
SMILES S1C2=NC(=C1)C=C(C(=O)O[C@@H]([C@H](O)[C@@H](O)C(C(O)/C(=C/C(=C/C)/C)/C)C)CC=CC=C[C@@H](C[C@H]([C@@H]2C)O)O)CCCCCC
Metabolite of Species Details
Sorangium (NCBI:txid39643) See: PubMed
ChEBI Ontology
Outgoing Thuggacin A (CHEBI:210163) is a thiazoles (CHEBI:48901)
IUPAC Name
(2E,6R,8Z,10E,12R,14R,15S)-3-hexyl-12,14-dihydroxy-15-methyl-6-[(1R,2S,5E,7E)-1,2,4-trihydroxy-3,5,7-trimethylnona-5,7-dienyl]-5-oxa-17-thia-19-azabicyclo[14.2.1]nonadeca-1(18),2,8,10,16(19)-pentaen-4-one
Manual Xref Database
28647135 ChemSpider
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