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CHEBI:216806 - Burkholidine 1119

ChEBI IDCHEBI:216806
ChEBI NameBurkholidine 1119
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H85N11O21
Net Charge0
Average Mass1200.308
Monoisotopic Mass1199.59215
SMILESCCCCCCCCCCC[C@H](O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)C[C@@H]1CC(=O)N[C@H](CO)C(=O)N[C@H]([C@H](O)c2ccc(O)cc2)C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIInChI=1S/C52H85N11O21/c1-2-3-4-5-6-7-8-9-10-11-36(84-52-45(76)44(75)35(68)25-83-52)43(74)34(67)18-27-19-39(71)59-32(23-64)50(81)63-41(42(73)26-12-14-28(66)15-13-26)51(82)60-29(16-17-53)46(77)56-22-40(72)58-30(20-37(54)69)48(79)62-33(24-65)49(80)61-31(21-38(55)70)47(78)57-27/h12-15,27,29-36,41-45,52,64-68,73-76H,2-11,16-25,53H2,1H3,(H2,54,69)(H2,55,70)(H,56,77)(H,57,78)(H,58,72)(H,59,71)(H,60,82)(H,61,80)(H,62,79)(H,63,81)/t27-,29-,30+,31+,32-,33+,34-,35-,36+,41-,42-,43-,44+,45-,52-/m1/s1
InChIKeyPCAQFZPDERWHAA-AMNWSHGDSA-N
Species of MetaboliteComponentSourceComments
Burkholderia ambifaria (ncbitaxon:152480) - PubMed (22988812)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Burkholidine 1119 (CHEBI:216806) is a peptide (CHEBI:16670)
IUPAC Name 
2-[(3S,6S,9S,15R,18R,21R,25R)-15-(2-aminoethyl)-3-(2-amino-2-oxoethyl)-25-[(2R,3R,4S)-2,3-dihydroxy-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-18-[(R)-hydroxy-(4-hydroxyphenyl)methyl]-6,21-bis(hydroxymethyl)-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacos-9-yl]acetamide
Manual XrefsDatabases
78440268ChemSpider