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CHEBI:201250 - Thuggacin C

ChEBI IDCHEBI:201250
ChEBI NameThuggacin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H53NO7S
Net Charge0
Average Mass631.876
Monoisotopic Mass631.35427
SMILESC/C=C(C)/C=C(\C)C(O)C(C)[C@@H]1OC(=O)/C(CCCCCC)=C/c2csc(n2)[C@@H](C)[C@H](O)C[C@@H](O)/C=C/C=C\C[C@@H](O)[C@@H]1O
InChIInChI=1S/C35H53NO7S/c1-7-9-10-12-15-26-19-27-21-44-34(36-27)24(5)30(39)20-28(37)16-13-11-14-17-29(38)32(41)33(43-35(26)42)25(6)31(40)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
InChIKeyBTHUNAVXBRIYEG-IZQHEKLCSA-N
Species of MetaboliteComponentSourceComments
Sorangium (ncbitaxon:39643) - PubMed (17506044)
ChEBI Ontology
Outgoing Relation(s)
Thuggacin C (CHEBI:201250) is a thiazoles (CHEBI:48901)
IUPAC Name 
(2E,6S,7S,8R,10Z,12E,14R,16R,17S)-3-hexyl-7,8,14,16-tetrahydroxy-6-[(4E,6E)-3-hydroxy-4,6-dimethylocta-4,6-dien-2-yl]-17-methyl-5-oxa-19-thia-21-azabicyclo[16.2.1]henicosa-1(20),2,10,12,18(21)-pentaen-4-one