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CHEBI:221732 - Thioxamycin

ChEBI IDCHEBI:221732
ChEBI NameThioxamycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H48N16O15S4
Net Charge0
Average Mass1265.321
Monoisotopic Mass1264.23679
SMILESC=C(NC(=O)C(=C)NC(=O)C(=C)NC(=O)C(=C)NC(=O)c1ccc2c(n1)-c1coc(n1)C(=C)NC(=O)C(=C)NC(=O)c1csc(n1)[C@H](C)NC(=O)c1csc(n1)CNC(=O)c1coc(n1)[C@@H](CSC)NC(=O)[C@@H]([C@@H](C)O)NC(=O)c1csc-2n1)C(=O)O
InChIInChI=1S/C52H48N16O15S4/c1-19(38(70)55-20(2)41(73)60-25(7)52(80)81)54-39(71)21(3)56-43(75)28-11-10-27-37(62-28)29-13-82-48(64-29)23(5)58-40(72)22(4)57-45(77)32-17-86-50(66-32)24(6)59-44(76)31-16-85-35(61-31)12-53-42(74)30-14-83-49(65-30)34(15-84-9)63-47(79)36(26(8)69)68-46(78)33-18-87-51(27)67-33/h10-11,13-14,16-18,24,26,34,36,69H,1-5,7,12,15H2,6,8-9H3,(H,53,74)(H,54,71)(H,55,70)(H,56,75)(H,57,77)(H,58,72)(H,59,76)(H,60,73)(H,63,79)(H,68,78)(H,80,81)/t24-,26+,34+,36+/m0/s1
InChIKeyGATPMIKWKVOBMF-RIYVDESLSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (2808134)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Thioxamycin (CHEBI:221732) is a peptide (CHEBI:16670)
IUPAC Name 
2-[2-[2-[2-[[(14R,17S,31S)-14-[(1R)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-17-(methylsulanylmethyl)-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoic acid
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