CHEBI:217914 - Bamylocin A

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Bamylocin A
ChEBI ID CHEBI:217914
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C52H91N7O11S
Net Charge 0
Average Mass 1022.400
Monoisotopic Mass 1021.64973
InChI InChI=1S/C52H91N7O11S/c1-11-12-13-14-15-16-17-18-20-36-31-44(60)53-37(22-23-45(61)62)46(63)55-39(27-32(2)3)48(65)54-38(24-26-71-10)47(64)57-41(29-34(6)7)51(68)59-25-19-21-43(59)50(67)56-40(28-33(4)5)49(66)58-42(30-35(8)9)52(69)70-36/h32-43H,11-31H2,1-10H3,(H,53,60)(H,54,65)(H,55,63)(H,56,67)(H,57,64)(H,58,66)(H,61,62)/t36?,37-,38-,39-,40+,41-,42-,43-/m0/s1
InChIKey FFMMZOOZDVHMHU-IXIQGXNKSA-N
SMILES S(CC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(OC(=O)[C@@H](NC([C@H](NC([C@H]2N(C([C@@H](NC1=O)CC(C)C)=O)CCC2)=O)CC(C)C)=O)CC(C)C)CCCCCCCCCC)CCC(=O)O)CC(C)C)C
Metabolite of Species Details
Bacillus amyloliquefaciens (NCBI:txid1390) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Bamylocin A (CHEBI:217914) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-[(3S,6S,9S,12S,19S,22R,25S)-16-decyl-3,9,19,22-tetrakis(2-methylpropyl)-6-(2-methylsulanylethyl)-2,5,8,11,14,18,21,24-octaoxo-17-oxa-1,4,7,10,13,20,23-heptazabicyclo[23.3.0]octacosan-12-yl]propanoic acid
Manual Xref Database
78441362 ChemSpider
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