CHEBI:201757 - RS-22A

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 RS-22A
ChEBI ID CHEBI:201757
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C54H91N3O17
Net Charge 0
Average Mass 1054.326
Monoisotopic Mass 1053.63485
InChI InChI=1S/C54H91N3O17/c1-32-16-12-13-20-49(68)73-51(35(4)17-11-9-7-8-10-14-23-57-53(55)56)36(5)19-15-18-33(2)43(61)26-39(59)24-38(58)25-40(72-50(69)30-48(66)67)27-41-28-46(64)52(70)54(71,74-41)31-47(65)34(3)21-22-42(60)37(6)45(63)29-44(32)62/h7-8,12-13,15-16,18-20,32,34-47,51-52,58-65,70-71H,9-11,14,17,21-31H2,1-6H3,(H,66,67)(H4,55,56,57)/b8-7+,16-12-,19-15-,20-13-,33-18-
InChIKey RMHABCFPUZPVNZ-LGMUKPSWSA-N
SMILES O=C1OC(C(C=CC=C(C(O)CC(O)CC(O)CC(OC(=O)CC(=O)O)CC2OC(CC(C(CCC(C(C(CC(C(C=CC=C1)C)O)O)C)O)C)O)(O)C(O)C(C2)O)C)C)C(CCC/C=C/CCCN=C(N)N)C
Metabolite of Species Details
Streptomyces violaceusniger (NCBI:txid68280) See: PubMed
ChEBI Ontology
Outgoing RS-22A (CHEBI:201757) is a macrolide (CHEBI:25106)
IUPAC Name
3-[[(10E,12E,18E,20E)-15-[(E)-10-(diaminomethylideneamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid
Manual Xref Database
78444635 ChemSpider
View more database links