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CHEBI:201340 - Pleofungin A

ChEBI IDCHEBI:201340
ChEBI NamePleofungin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC55H98N8O14
Net Charge0
Average Mass1095.431
Monoisotopic Mass1094.72025
SMILESCC[C@H](C)[C@H](NC)C(=O)N[C@@H]1C(=O)O[C@@H](C(C)C)C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@@H]1C
InChIInChI=1S/C55H98N8O14/c1-22-32(13)40(56-18)48(67)60-43-36(17)75-53(72)38(25-28(5)6)62(20)50(69)34(15)57-49(68)44(30(9)10)63(21)52(71)42(35(16)64)59-46(65)37(24-27(3)4)61(19)51(70)41(33(14)23-2)58-47(66)39(26-29(7)8)76-55(74)45(31(11)12)77-54(43)73/h27-45,56,64H,22-26H2,1-21H3,(H,57,68)(H,58,66)(H,59,65)(H,60,67)/t32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
InChIKeyBHLZAVHBILJGRP-XKEFQTPGSA-N
Species of MetaboliteComponentSourceComments
Phoma (ncbitaxon:37463) - PubMed (17420565)
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 A (CHEBI:201340) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S,3S)-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-methyl-2-(methylamino)pentanamide
Manual XrefsDatabases
17226858ChemSpider