EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:214801 - Thiotipin

ChEBI IDCHEBI:214801
ChEBI NameThiotipin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H50N16O17S2
Net Charge0
Average Mass1271.234
Monoisotopic Mass1270.29813
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)c1nc(oc1C)/C(=C\C)NC(=O)c1csc(n1)C(O)NC(=O)c1nc(oc1C)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c1csc-2n1)C(=O)O
InChIInChI=1S/C55H50N16O17S2/c1-12-29-51-69-36(26(10)87-51)47(81)59-22(6)41(75)60-23(7)50-65-32(16-86-50)38-28(14-15-31(62-38)43(77)58-21(5)40(74)56-19(3)39(73)57-20(4)42(76)61-24(8)55(84)85)53-66-34(17-89-53)45(79)68-35(25(9)72)46(80)64-30(13-2)52-70-37(27(11)88-52)48(82)71-49(83)54-67-33(18-90-54)44(78)63-29/h12-18,25,35,49,72,83H,3-8H2,1-2,9-11H3,(H,56,74)(H,57,73)(H,58,77)(H,59,81)(H,60,75)(H,61,76)(H,63,78)(H,64,80)(H,68,79)(H,71,82)(H,84,85)/b29-12+,30-13-/t25-,35+,49?/m1/s1
InChIKeyBZIJOQXEAGBQRP-DYXVTGLDSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.1016/s0040-4020(01)85660-x)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Thiotipin (CHEBI:214801) is a oligopeptide (CHEBI:25676)
IUPAC Name 
2-[2-[2-[2-[[(14S,17Z,31E)-17,31-di(ethylidene)-24-hydroxy-14-[(1R)-1-hydroxyethyl]-20,34-dimethyl-38,41-dimethylidene-12,15,22,29,36,39-hexaoxo-19,33,43-trioxa-9,26-dithia-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
78437523ChemSpider