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CHEBI:207810 - Occidiofungin A

ChEBI IDCHEBI:207810
ChEBI NameOccidiofungin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H78N12O19
Net Charge0
Average Mass1199.283
Monoisotopic Mass1198.55062
SMILESCCCCOC1CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C(O)c2ccc(O)cc2)NC(=O)[C@H](Cc2cnc3ccccc23)NC(=O)CC(OC2OC[C@@H](O)[C@H](O)[C@H]2O)C1
InChIInChI=1S/C54H78N12O19/c1-2-3-16-83-31-18-30(85-54-47(76)46(75)39(69)26-84-54)19-42(72)61-35(17-28-22-58-33-9-5-4-8-32(28)33)51(80)66-44(45(74)27-11-13-29(68)14-12-27)53(82)63-34(10-6-7-15-55)48(77)60-24-43(73)62-37(21-41(57)71)50(79)65-38(25-67)52(81)64-36(20-40(56)70)49(78)59-23-31/h4-5,8-9,11-14,22,30-31,34-39,44-47,54,58,67-69,74-76H,2-3,6-7,10,15-21,23-26,55H2,1H3,(H2,56,70)(H2,57,71)(H,59,78)(H,60,77)(H,61,72)(H,62,73)(H,63,82)(H,64,81)(H,65,79)(H,66,80)/t30?,31?,34-,35-,36-,37-,38-,39+,44-,45?,46-,47+,54?/m0/s1
InChIKeyAOHSXULORROIFX-DOTMVGKOSA-N
Species of MetaboliteComponentSourceComments
Burkholderia contaminans (ncbitaxon:488447) - PubMed (19673482)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Occidiofungin A (CHEBI:207810) is a oligopeptide (CHEBI:25676)
IUPAC Name 
2-[(3S,6S,9S,15S,18S,21S)-15-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-27-butoxy-18-[hydroxy-(4-hydroxyphenyl)methyl]-6-(hydroxymethyl)-21-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-25-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4,7,10,13,16,19,22-octazacyclooctacos-9-yl]acetamide
Manual XrefsDatabases
78445162ChemSpider