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CHEBI:224307 - Talaromin B

Default Structure
ChEBI IDCHEBI:224307
ChEBI NameTalaromin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H55N7O9
Net Charge0
Average Mass777.920
Monoisotopic Mass777.40613
SMILESCCC(C)[C@H]1NC(=O)c2ccccc2NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C40H55N7O9/c1-7-21(3)31-38(54)43-29(20-25-15-17-26(49)18-16-25)36(52)46-33(24(6)48)39(55)41-23(5)34(50)45-32(22(4)8-2)40(56)47-19-11-14-30(47)37(53)42-28-13-10-9-12-27(28)35(51)44-31/h9-10,12-13,15-18,21-24,29-33,48-49H,7-8,11,14,19-20H2,1-6H3,(H,41,55)(H,42,53)(H,43,54)(H,44,51)(H,45,50)(H,46,52)/t21?,22-,23-,24+,29-,30-,31+,32-,33-/m0/s1
InChIKeyMIMIVDMPUMTORB-PXJAYGQUSA-N
Species of MetaboliteComponentSourceComments
Talaromyces wortmannii (ncbitaxon:28567) - DOI (10.1016/j.tetlet.2013.01.064)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Talaromin B (CHEBI:224307) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(4S,10S,13S,16S,19S,22R)-22-butan-2-yl-10-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-19-[(4-hydroxyphenyl)methyl]-13-methyl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone
Manual XrefsDatabases
78437745ChemSpider