CHEBI:221068 - Quinolidomicin B1

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 Quinolidomicin B1
ChEBI ID CHEBI:221068
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C82H130O23S
Net Charge 0
Average Mass 1515.980
Monoisotopic Mass 1514.87236
InChI InChI=1S/C82H130O23S/c1-51(36-39-74(103-8)76-79(101)71(95)48-72(96)81(76)106-9)26-23-24-35-68-46-67(92)44-63(88)32-20-15-11-13-18-30-59(84)40-58(83)29-17-12-10-14-19-31-60(85)41-65(90)42-61(86)33-21-16-22-34-62(87)43-66(91)45-64(89)38-37-52(2)69(93)47-70(94)55(5)77(99)53(3)27-25-28-54(4)78(100)57(7)80-56(6)73(97)49-82(102,105-80)50-75(98)104-68/h10,12,14,16-17,19,21-28,31,34-35,48,51-52,54-64,66-70,73-74,77-78,80,83-89,91-95,97,99-100,102H,11,13,15,18,20,29-30,32-33,36-47,49-50H2,1-9H3/b14-10-,17-12+,21-16-,26-23+,28-25-,31-19+,34-22-,35-24+,53-27-
InChIKey ZWJAOSMYGRXYQX-LWSJQFEZSA-N
SMILES S(C=1C(=O)C=C(O)C(C1C(OC)CCC(/C=C/C=C/C2OC(=O)CC3(OC(C(C(O)C(C=CC=C(C(O)C(C(O)CC(O)C(CCC(O)CC(O)CC(O)C=CC=CCC(CC(CC(C=CC=CC=CCC(CC(CCCCCCCC(CC(C2)O)O)O)O)O)=O)O)C)C)C)C)C)C(C)C(C3)O)O)C)=O)C
Metabolite of Species Details
Micromonospora (NCBI:txid1873) See: PubMed
ChEBI Ontology
Outgoing Quinolidomicin B1 (CHEBI:221068) is a p-quinones (CHEBI:25830)
Quinolidomicin B1 (CHEBI:221068) is a benzoquinones (CHEBI:22729)
IUPAC Name
(21E,23E,25E,33E,35E,50E,52Z)-1,7,9,17,19,27,31,37,39,41,45,47,49,55,59-pentadecahydroxy-5-[(1E,3E)-8-(5-hydroxy-2-methylsulanyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-8-methoxy-5-methylocta-1,3-dienyl]-44,48,50,54,56,58-hexamethyl-4,61-dioxabicyclo[55.3.1]henhexaconta-21,23,25,33,35,50,52-heptaene-3,29-dione
Manual Xref Database
78444905 ChemSpider
View more database links