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CHEBI:207158 - Pneumocandin A1

ChEBI IDCHEBI:207158
ChEBI NamePneumocandin A1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H82N8O16
Net Charge0
Average Mass1063.257
Monoisotopic Mass1062.58488
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[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/C51H82N8O16/c1-6-26(2)19-27(3)13-11-9-7-8-10-12-14-40(67)53-33-22-38(65)48(72)57-49(73)43-44(68)28(4)24-59(43)51(75)42(37(64)23-39(52)66)56-46(70)34(21-36(63)30-15-17-31(61)18-16-30)54-47(71)35-20-32(62)25-58(35)50(74)41(29(5)60)55-45(33)69/h15-18,26-29,32-38,41-44,48,60-65,68,72H,6-14,19-25H2,1-5H3,(H2,52,66)(H,53,67)(H,54,71)(H,55,69)(H,56,70)(H,57,73)/t26-,27+,28-,29+,32+,33+,34-,35-,36+,37+,38+,41-,42-,43-,44-,48+/m0/s1
InChIKeyQHYUKZZCYGMWMK-FGYLIMHMSA-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 A1 (CHEBI:207158) 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]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-6-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-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
78436167ChemSpider