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CHEBI:198520 - Pneumocandin A0

ChEBI IDCHEBI:198520
ChEBI NamePneumocandin A0
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H82N8O17
Net Charge0
Average Mass1079.256
Monoisotopic Mass1078.57979
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)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[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/C51H82N8O17/c1-6-25(2)19-26(3)13-11-9-7-8-10-12-14-37(66)53-32-21-35(64)47(72)57-49(74)41-42(67)27(4)23-59(41)51(76)39(34(63)22-36(52)65)55-48(73)40(44(69)43(68)29-15-17-30(61)18-16-29)56-46(71)33-20-31(62)24-58(33)50(75)38(28(5)60)54-45(32)70/h15-18,25-28,31-35,38-44,47,60-64,67-69,72H,6-14,19-24H2,1-5H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/t25-,26+,27-,28+,31+,32+,33-,34+,35+,38-,39-,40-,41-,42-,43-,44-,47+/m0/s1
InChIKeyDFQUSLQYURJBIT-GNDCHVOXSA-N
Species of MetaboliteComponentSourceComments
Glarea lozoyensis (ncbitaxon:101852) - DOI (10.1016/s0953-7562(09)80401-2)
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 A0 (CHEBI:198520) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(10R,12S)-N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-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
78436367ChemSpider