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CHEBI:214403 - Pneumocandin A4

ChEBI IDCHEBI:214403
ChEBI NamePneumocandin A4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H82N8O13
Net Charge0
Average Mass1015.260
Monoisotopic Mass1014.60013
SMILESCC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@@H]1CCCNC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C51H82N8O13/c1-6-29(2)24-30(3)14-11-9-7-8-10-12-16-41(65)54-36-15-13-23-53-49(70)44-45(66)31(4)27-59(44)51(72)43(39(63)26-40(52)64)57-47(68)37(22-19-33-17-20-34(61)21-18-33)55-48(69)38-25-35(62)28-58(38)50(71)42(32(5)60)56-46(36)67/h17-18,20-21,29-32,35-39,42-45,60-63,66H,6-16,19,22-28H2,1-5H3,(H2,52,64)(H,53,70)(H,54,65)(H,55,69)(H,56,67)(H,57,68)/t29-,30+,31-,32+,35+,36+,37-,38-,39+,42-,43-,44-,45-/m0/s1
InChIKeyXYZCJMODJVDCJD-YIYGVBKCSA-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 A4 (CHEBI:214403) is a cyclic peptide (CHEBI:23449)
IUPAC Name 
(10R,12S)-N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,25-dihydroxy-15-[(1R)-1-hydroxyethyl]-6-[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
78436214ChemSpider