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CHEBI:202126 - Thioplabin B

ChEBI IDCHEBI:202126
ChEBI NameThioplabin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H48N16O15S3
Net Charge0
Average Mass1245.265
Monoisotopic Mass1244.26472
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(C)NC(=O)c1csc(n1)CNC(=O)c1coc(n1)/C(=C\CC)NC(=O)C(C(C)O)NC(=O)c1csc-2n1)C(=O)O
InChIInChI=1S/C53H48N16O15S3/c1-10-11-30-50-66-32(16-84-50)43(75)54-14-36-62-33(17-85-36)45(77)60-25(7)51-67-34(18-86-51)46(78)58-23(5)41(73)59-24(6)49-65-31(15-83-49)38-28(52-68-35(19-87-52)47(79)69-37(27(9)70)48(80)64-30)12-13-29(63-38)44(76)57-22(4)40(72)55-20(2)39(71)56-21(3)42(74)61-26(8)53(81)82/h11-13,15-19,25,27,37,70H,2-6,8,10,14H2,1,7,9H3,(H,54,75)(H,55,72)(H,56,71)(H,57,76)(H,58,78)(H,59,73)(H,60,77)(H,61,74)(H,64,80)(H,69,79)(H,81,82)/b30-11+
InChIKeyFAFLNDDWHHEPOH-KNBZMSCYSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (11918071)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Thioplabin B (CHEBI:202126) is a oligopeptide (CHEBI:25676)
IUPAC Name 
2-[2-[2-[2-[[(17E)-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-17-propylidene-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
Manual XrefsDatabases
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