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CHEBI:217607 - Cepacidine A2

ChEBI IDCHEBI:217607
ChEBI NameCepacidine A2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H85N11O21
Net Charge0
Average Mass1200.308
Monoisotopic Mass1199.59215
SMILESCCCCCCCCCC(N)CC(O)CC(CC1CC(=O)NC(CO)C(=O)NC(C(O)c2ccc(O)cc2)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NCC(=O)NCCC(N)C(=O)NC(CC(N)=O)C(=O)N1)OC1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C52H85N11O21/c1-2-3-4-5-6-7-8-9-27(53)16-30(67)19-31(84-52-45(76)44(75)37(68)25-83-52)17-28-18-39(70)59-36(24-65)50(81)63-42(43(74)26-10-12-29(66)13-11-26)51(82)61-34(21-41(72)73)49(80)62-35(23-64)47(78)57-22-40(71)56-15-14-32(54)46(77)60-33(20-38(55)69)48(79)58-28/h10-13,27-28,30-37,42-45,52,64-68,74-76H,2-9,14-25,53-54H2,1H3,(H2,55,69)(H,56,71)(H,57,78)(H,58,79)(H,59,70)(H,60,77)(H,61,82)(H,62,80)(H,63,81)(H,72,73)/t27?,28?,30?,31?,32?,33?,34?,35?,36?,37-,42?,43?,44+,45-,52?/m1/s1
InChIKeyHWQREZWVXGVHJC-PBLGGKLNSA-N
Species of MetaboliteComponentSourceComments
Pseudomonas (ncbitaxon:286) - PubMed (7531193)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Cepacidine A2 (CHEBI:217607) is a peptide (CHEBI:16670)
IUPAC Name 
2-[25-amino-19-[6-amino-4-hydroxy-2-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentadecyl]-22-(2-amino-2-oxoethyl)-12-[hydroxy-(4-hydroxyphenyl)methyl]-6,15-bis(hydroxymethyl)-2,5,8,11,14,17,21,24-octaoxo-1,4,7,10,13,16,20,23-octazacycloheptacos-9-yl]acetic acid
Manual XrefsDatabases
78445421ChemSpider