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CHEBI:210750 - Tawicyclamide B

ChEBI IDCHEBI:210750
ChEBI NameTawicyclamide B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H52N8O5S3
Net Charge0
Average Mass773.064
Monoisotopic Mass772.32228
SMILESCCC(C)[C@H]1NC(=O)[C@@H]2CSC(=N2)[C@H](CC(C)C)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)c2csc1n2
InChIInChI=1S/C36H52N8O5S3/c1-9-20(8)28-35-40-24(16-52-35)30(46)42-27(19(6)7)36(49)44-12-10-11-25(44)32(48)41-26(18(4)5)34-39-22(15-51-34)29(45)37-21(13-17(2)3)33-38-23(14-50-33)31(47)43-28/h15-21,23,25-28H,9-14H2,1-8H3,(H,37,45)(H,41,48)(H,42,46)(H,43,47)/t20?,21-,23-,25-,26-,27-,28+/m0/s1
InChIKeyNPLDQKMDNMUEOR-FUSHMCONSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - DOI (10.1021/jo00043a017)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Tawicyclamide B (CHEBI:210750) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(2R,5R,9S,16S,19S,25S)-2-butan-2-yl-9-(2-methylpropyl)-16,25-di(propan-2-yl)-7,14,30-trithia-3,10,17,23,26,31,32,33-octazapentacyclo[26.2.1.15,8.112,15.019,23]tritriaconta-1(31),8(33),12,15(32),28-pentaene-4,11,18,24,27-pentone
Manual XrefsDatabases
8525702ChemSpider