CHEBI:199089 - Halstoctacosanolide B

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 Halstoctacosanolide B
ChEBI ID CHEBI:199089
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C48H78O11
Net Charge 0
Average Mass 831.141
Monoisotopic Mass 830.55441
InChI InChI=1S/C48H78O11/c1-11-39(49)37(10)43(53)27-45(55)44(54)25-30(3)24-35(8)46-28-42(52)32(5)16-14-12-13-15-31(4)41(51)26-38-19-18-36(9)48(57,59-38)22-21-29(2)23-34(7)40(50)20-17-33(6)47(56)58-46/h12-14,16-17,21,23,25,31-32,35-40,42-46,49-50,52-55,57H,11,15,18-20,22,24,26-28H2,1-10H3/b13-12+,16-14+,29-21-,30-25+,33-17+,34-23+
InChIKey KRDDIOSQXDNLBO-ZISWDFRWSA-N
SMILES O=C1OC(C(C/C(=C/C(O)C(O)CC(O)C(C(O)CC)C)/C)C)CC(O)C(C=CC=CCC(C(=O)CC2OC(CC=C(C=C(C(CC=C1C)O)C)C)(O)C(CC2)C)C)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: DOI
ChEBI Ontology
Outgoing Halstoctacosanolide B (CHEBI:199089) is a macrolide (CHEBI:25106)
IUPAC Name
(3Z,5E,9E,17E,19E)-1,7,15-trihydroxy-4,6,10,16,22,28-hexamethyl-13-[(E)-6,7,9,11-tetrahydroxy-4,10-dimethyltridec-4-en-2-yl]-12,29-dioxabicyclo[23.3.1]nonacosa-3,5,9,17,19-pentaene-11,23-dione