EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:226049 - Pleofungin B

ChEBI IDCHEBI:226049
ChEBI NamePleofungin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC57H100N8O15
Net Charge0
Average Mass1137.468
Monoisotopic Mass1136.73081
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)OC(=O)[C@H](C(C)C)OC(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C1=O
InChIInChI=1S/C57H100N8O15/c1-23-33(13)42-53(73)63(20)39(25-28(3)4)48(68)60-43(36(16)66)54(74)65(22)45(31(9)10)50(70)58-35(15)52(72)64(21)40(26-29(5)6)55(75)78-37(17)44(61-51(71)46(34(14)24-2)62(19)38(18)67)56(76)80-47(32(11)12)57(77)79-41(27-30(7)8)49(69)59-42/h28-37,39-47,66H,23-27H2,1-22H3,(H,58,70)(H,59,69)(H,60,68)(H,61,71)/t33-,34-,35-,36+,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChIKeyKDYAIJKSHVNOPY-JJEVNUORSA-N
Species of MetaboliteComponentSourceComments
Phoma (ncbitaxon:37463) - PubMed (17420564)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pleofungin B (CHEBI:226049) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S,3S)-2-[acetyl(methyl)amino]-N-[(2S,5S,8S,11S,14S,17S,20S,23S,26R,27S)-8-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,17-di(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexazacyclooctacos-27-yl]-3-methylpentanamide
Manual XrefsDatabases
17226859ChemSpider