CHEBI:221666 - Pleofungin C

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Pleofungin C
ChEBI ID CHEBI:221666
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C54H96N8O14
Net Charge 0
Average Mass 1081.404
Monoisotopic Mass 1080.70460
InChI InChI=1S/C54H96N8O14/c1-22-32(14)40(55-18)47(66)59-42-35(17)74-52(71)37(24-27(4)5)61(20)49(68)33(15)56-48(67)43(30(10)11)62(21)51(70)41(34(16)63)58-45(64)36(23-26(2)3)60(19)50(69)39(29(8)9)57-46(65)38(25-28(6)7)75-54(73)44(31(12)13)76-53(42)72/h26-44,55,63H,22-25H2,1-21H3,(H,56,67)(H,57,65)(H,58,64)(H,59,66)/t32-,33-,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKey JLJBIBLPLBFDGE-NJNKWCJISA-N
SMILES O=C1O[C@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H]([C@H](O)C)C(N([C@H](C(N[C@H](C(N([C@H](C(O[C@@H]([C@@H]1NC(=O)[C@@H](NC)[C@H](CC)C)C)=O)CC(C)C)C)=O)C)=O)C(C)C)C)=O)CC(C)C)C)C(C)C)CC(C)C)C(C)C
Metabolite of Species Details
Phoma (NCBI:txid37463) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Pleofungin C (CHEBI:221666) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S,3S)-N-[(2S,5S,8S,11S,14S,17S,20S,23S,26R,27S)-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-2,8,17-tri(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexazacyclooctacos-27-yl]-3-methyl-2-(methylamino)pentanamide
Manual Xref Database
17226883 ChemSpider
View more database links