CHEBI:216300 - JBIR-05

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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 JBIR-05
ChEBI ID CHEBI:216300
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H42N2O11
Net Charge 0
Average Mass 642.702
Monoisotopic Mass 642.27886
InChI InChI=1S/C33H42N2O11/c1-7-17(2)26-31(41)43-18(3)24(35-28(38)21-14-11-15-22(34)25(21)36)30(40)44-19(4)29(39)45-23(16-20-12-9-8-10-13-20)27(37)33(5,6)32(42)46-26/h8-15,17-19,23-24,26-27,36-37H,7,16,34H2,1-6H3,(H,35,38)/t17-,18-,19-,23+,24-,26-,27-/m0/s1
InChIKey QJVZZMMSEIMRQA-SUXMPZHRSA-N
SMILES O=C1O[C@H](C(=O)O[C@H]([C@H](NC(=O)C2=C(O)C(N)=CC=C2)C(=O)O[C@H](C(O[C@@H]([C@@H](C1(C)C)O)CC3=CC=CC=C3)=O)C)C)[C@H](CC)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) 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 JBIR-05 (CHEBI:216300) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
3-amino-N-[(3S,6S,7S,10S,14R,15R)-15-benzyl-10-[(2S)-butan-2-yl]-14-hydroxy-3,7,13,13-tetramethyl-2,5,9,12-tetraoxo-1,4,8,11-tetraoxacyclopentadec-6-yl]-2-hydroxybenzamide
Manual Xref Database
30825037 ChemSpider
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