CHEBI:223336 - Irumamycin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Irumamycin
ChEBI ID CHEBI:223336
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H65NO12
Net Charge 0
Average Mass 763.966
Monoisotopic Mass 763.45068
InChI InChI=1S/C41H65NO12/c1-10-31(43)40(9)38(54-40)26(6)19-25(5)37-27(7)34(45)22(2)15-16-29(50-33-20-30(51-39(42)47)35(46)28(8)49-33)14-12-11-13-23(3)36-24(4)17-18-41(48,53-36)21-32(44)52-37/h13,15-17,22,25-30,33-38,45-46,48H,10-12,14,18-21H2,1-9H3,(H2,42,47)/b16-15-,23-13+/t22-,25-,26-,27+,28+,29-,30+,33+,34+,35-,36-,37-,38+,40+,41+/m1/s1
InChIKey VROYMKJUVCKXBU-ZLVJMJMVSA-N
SMILES O=C1O[C@@H]([C@H]([C@@H](O)[C@@H](C=C[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](C2)OC(=O)N)C)CCCC=C([C@H]3O[C@@](C1)(O)CC=C3C)C)C)C)[C@@H](C[C@H]([C@@H]4O[C@]4(C(=O)CC)C)C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing Irumamycin (CHEBI:223336) is a macrolide (CHEBI:25106)
IUPAC Name
[(2S,3R,4S,6R)-6-[[(1S,5R,6S,7S,8R,9Z,11R,15E,17R)-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-[(2S,3R)-3-methyl-3-propanoyloxiran-2-yl]pentan-2-yl]-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate
Manual Xref Database
78443080 ChemSpider
View more database links