CHEBI:211731 - Pleofungin D

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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 D
ChEBI ID CHEBI:211731
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C54H96N8O14
Net Charge 0
Average Mass 1081.404
Monoisotopic Mass 1080.70460
InChI InChI=1S/C54H96N8O14/c1-21-32(13)40(55-17)47(66)59-42-35(16)74-52(71)38(24-28(5)6)61(19)49(68)34(15)56-48(67)43(30(9)10)62(20)50(69)36(26-63)57-45(64)37(23-27(3)4)60(18)51(70)41(33(14)22-2)58-46(65)39(25-29(7)8)75-54(73)44(31(11)12)76-53(42)72/h27-44,55,63H,21-26H2,1-20H3,(H,56,67)(H,57,64)(H,58,65)(H,59,66)/t32-,33-,34-,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKey GXFBCGGMHKXYFU-JSMYWGPYSA-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](CO)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@H](CC)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 D (CHEBI:211731) 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-(hydroxymethyl)-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 Xref Database
17226884 ChemSpider
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