CHEBI:218183 - Homorapamycin B

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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 Homorapamycin B
ChEBI ID CHEBI:218183
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C52H81NO13
Net Charge 0
Average Mass 928.214
Monoisotopic Mass 927.57079
InChI InChI=1S/C52H81NO13/c1-11-37-18-14-12-13-17-31(2)43(62-8)29-39-22-20-36(7)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(33(4)26-38-21-23-41(54)45(28-38)63-9)30-42(55)32(3)25-34(5)46(56)48(64-10)47(57)35(6)27-37/h12-14,17-18,25,32-33,35-41,43-46,48,54,56,61H,11,15-16,19-24,26-30H2,1-10H3/b13-12?,18-14?,31-17?,34-25-/t32-,33?,35-,36-,37-,38?,39-,40+,41-,43+,44-,45-,46-,48-,52-/m1/s1
InChIKey XBZRWMBSOMJCLS-UTPRINMESA-N
SMILES O=C1N2[C@H](C(=O)O[C@@H](C(CC3C[C@@H](OC)[C@H](O)CC3)C)CC(=O)[C@@H](C=C([C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@@H](C=CC=CC=C([C@H](C[C@@H]4O[C@](C1=O)(O)[C@@H](CC4)C)OC)C)CC)C)C)CCCC2
Metabolite of Species Details
Streptomyces hygroscopicus (NCBI:txid1912) See: PubMed
ChEBI Ontology
Outgoing Homorapamycin B (CHEBI:218183) is a lactam (CHEBI:24995)
Homorapamycin B (CHEBI:218183) is a macrolide (CHEBI:25106)
IUPAC Name
(1R,9S,12R,15R,16Z,18R,19R,21R,23S,30S,32R,35R)-23-ethyl-1,18-dihydroxy-12-[1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,29,35-pentamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone