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CHEBI:200304 - Occidiofungin B

ChEBI IDCHEBI:200304
ChEBI NameOccidiofungin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H78N12O20
Net Charge0
Average Mass1215.282
Monoisotopic Mass1214.54553
SMILESCCCCOC1CNC(=O)[C@H](C(O)C(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/C54H78N12O20/c1-2-3-16-84-30-18-29(86-54-46(76)44(74)37(69)25-85-54)19-39(71)61-34(17-27-21-58-32-9-5-4-8-31(27)32)50(80)65-41(43(73)26-11-13-28(68)14-12-26)53(83)63-33(10-6-7-15-55)48(78)60-23-40(72)62-35(20-38(56)70)49(79)64-36(24-67)51(81)66-42(45(75)47(57)77)52(82)59-22-30/h4-5,8-9,11-14,21,29-30,33-37,41-46,54,58,67-69,73-76H,2-3,6-7,10,15-20,22-25,55H2,1H3,(H2,56,70)(H2,57,77)(H,59,82)(H,60,78)(H,61,71)(H,62,72)(H,63,83)(H,64,79)(H,65,80)(H,66,81)/t29?,30?,33-,34-,35-,36-,37+,41-,42-,43?,44-,45?,46+,54?/m0/s1
InChIKeyVBWAMIXPRJDILL-JSHUJCRKSA-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 B (CHEBI:200304) is a oligopeptide (CHEBI:25676)
IUPAC Name 
2-[(3S,6S,9S,15S,18S,21S)-15-(4-aminobutyl)-9-(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-3-yl]-2-hydroxyacetamide
Manual XrefsDatabases
78445057ChemSpider