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CHEBI:198708 - Promothiocin B

ChEBI IDCHEBI:198708
ChEBI NamePromothiocin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H43N13O10S2
Net Charge0
Average Mass954.021
Monoisotopic Mass953.26973
SMILESC=C(NC(=O)C(=C)NC(=O)C(=C)NC(=O)c1ccc2c(n1)-c1nc(oc1C)[C@H](C)NC(=O)c1csc(n1)[C@H](C)NC(=O)c1nc(oc1C)CNC(=O)[C@H](C(C)C)NC(=O)c1csc-2n1)C(N)=O
InChIInChI=1S/C42H43N13O10S2/c1-15(2)28-38(62)44-12-27-53-30(22(9)64-27)39(63)49-20(7)41-51-25(13-66-41)36(60)48-19(6)40-55-29(21(8)65-40)31-23(42-52-26(14-67-42)37(61)54-28)10-11-24(50-31)35(59)47-18(5)34(58)46-17(4)33(57)45-16(3)32(43)56/h10-11,13-15,19-20,28H,3-5,12H2,1-2,6-9H3,(H2,43,56)(H,44,62)(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,63)(H,54,61)/t19-,20-,28-/m0/s1
InChIKeyGQPGNOKIVRVCQB-JVAKCPTJSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - DOI (10.7164/antibiotics.47.510)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Promothiocin B (CHEBI:198708) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(12S,19S,29S)-N-[3-[[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]amino]-3-oxoprop-1-en-2-yl]-9,12,19,23-tetramethyl-14,21,28,31-tetraoxo-29-propan-2-yl-10,24-dioxa-17,34-dithia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaene-5-carboxamide
Manual XrefsDatabases
9095381ChemSpider