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CHEBI:222152 - Locillomycin A

ChEBI IDCHEBI:222152
ChEBI NameLocillomycin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H79N11O18
Net Charge0
Average Mass1146.263
Monoisotopic Mass1145.56045
SMILESCCCCCCCCCCCCC(=O)N[C@@H]1C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)OC1C
InChIInChI=1S/C52H79N11O18/c1-5-6-7-8-9-10-11-12-13-14-15-39(67)62-45-29(4)81-52(80)44(28(2)3)63-50(78)33(22-30-16-18-31(64)19-17-30)57-40(68)26-55-47(75)36(25-43(72)73)61-49(77)34(23-38(54)66)58-41(69)27-56-46(74)35(24-42(70)71)60-48(76)32(59-51(45)79)20-21-37(53)65/h16-19,28-29,32-36,44-45,64H,5-15,20-27H2,1-4H3,(H2,53,65)(H2,54,66)(H,55,75)(H,56,74)(H,57,68)(H,58,69)(H,59,79)(H,60,76)(H,61,77)(H,62,67)(H,63,78)(H,70,71)(H,72,73)/t29?,32-,33+,34+,35+,36+,44+,45+/m1/s1
InChIKeyZLZLLLUTODJKJA-LQKZRONDSA-N
Species of MetaboliteComponentSourceComments
Bacillus (ncbitaxon:1386) - PubMed (26162886)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Locillomycin A (CHEBI:222152) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
2-[(3S,6S,12S,15S,21S,24R,27S)-15-(2-amino-2-oxoethyl)-24-(3-amino-3-oxopropyl)-12-(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-28-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-3-propan-2-yl-27-(tridecanoylamino)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid
Manual XrefsDatabases
128438591ChemSpider