EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:205069 - Thioplabin C

ChEBI IDCHEBI:205069
ChEBI NameThioplabin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H50N16O15S3
Net Charge0
Average Mass1259.292
Monoisotopic Mass1258.28037
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\C(C)C)NC(=O)C(C(C)O)NC(=O)c1csc-2n1)C(=O)O
InChIInChI=1S/C54H50N16O15S3/c1-20(2)13-31-51-67-33(16-85-51)44(76)55-14-37-63-34(17-86-37)46(78)61-26(8)52-68-35(18-87-52)47(79)59-24(6)42(74)60-25(7)50-66-32(15-84-50)39-29(53-69-36(19-88-53)48(80)70-38(28(10)71)49(81)65-31)11-12-30(64-39)45(77)58-23(5)41(73)56-21(3)40(72)57-22(4)43(75)62-27(9)54(82)83/h11-13,15-20,26,28,38,71H,3-7,9,14H2,1-2,8,10H3,(H,55,76)(H,56,73)(H,57,72)(H,58,77)(H,59,79)(H,60,74)(H,61,78)(H,62,75)(H,65,81)(H,70,80)(H,82,83)/b31-13+
InChIKeyQVRLYADTMJWIFG-IURWMYGYSA-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 C (CHEBI:205069) is a oligopeptide (CHEBI:25676)
IUPAC Name 
2-[2-[2-[2-[[(17E)-14-(1-hydroxyethyl)-31-methyl-38,41-dimethylidene-17-(2-methylpropylidene)-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
Manual XrefsDatabases
17313943ChemSpider