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CHEBI:203909 - Pneumocandin B1

Default Structure
ChEBI IDCHEBI:203909
ChEBI NamePneumocandin B1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H80N8O16
Net Charge0
Average Mass1049.230
Monoisotopic Mass1048.56923
SMILESCC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H](C[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C50H80N8O16/c1-5-26(2)20-27(3)12-10-8-6-7-9-11-13-40(67)52-32-23-38(65)47(71)56-48(72)43-35(62)18-19-57(43)50(74)42(37(64)24-39(51)66)55-45(69)33(22-36(63)29-14-16-30(60)17-15-29)53-46(70)34-21-31(61)25-58(34)49(73)41(28(4)59)54-44(32)68/h14-17,26-28,31-38,41-43,47,59-65,71H,5-13,18-25H2,1-4H3,(H2,51,66)(H,52,67)(H,53,70)(H,54,68)(H,55,69)(H,56,72)/t26-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,41-,42-,43-,47+/m0/s1
InChIKeyUBEYULPDJZYEFA-AVMWGXBGSA-N
Species of MetaboliteComponentSourceComments
Glarea lozoyensis (ncbitaxon:101852) - PubMed (1490876)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Pneumocandin B1 (CHEBI:203909) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(10R,12S)-N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-6-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
Manual XrefsDatabases
78436162ChemSpider