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CHEBI:222158 - Locillomycin B

ChEBI IDCHEBI:222158
ChEBI NameLocillomycin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC53H81N11O18
Net Charge0
Average Mass1160.290
Monoisotopic Mass1159.57610
SMILESCCCCCCCCCCCCCC(=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/C53H81N11O18/c1-5-6-7-8-9-10-11-12-13-14-15-16-40(68)63-46-30(4)82-53(81)45(29(2)3)64-51(79)34(23-31-17-19-32(65)20-18-31)58-41(69)27-56-48(76)37(26-44(73)74)62-50(78)35(24-39(55)67)59-42(70)28-57-47(75)36(25-43(71)72)61-49(77)33(60-52(46)80)21-22-38(54)66/h17-20,29-30,33-37,45-46,65H,5-16,21-28H2,1-4H3,(H2,54,66)(H2,55,67)(H,56,76)(H,57,75)(H,58,69)(H,59,70)(H,60,80)(H,61,77)(H,62,78)(H,63,68)(H,64,79)(H,71,72)(H,73,74)/t30?,33-,34+,35+,36+,37+,45+,46+/m1/s1
InChIKeyWFOPIRXUIQRPQI-JWGLGNDASA-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 B (CHEBI:222158) 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-(tetradecanoylamino)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-21-yl]acetic acid