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CHEBI:221068 - Quinolidomicin B1

ChEBI IDCHEBI:221068
ChEBI NameQuinolidomicin B1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC82H130O23S
Net Charge0
Average Mass1515.986
Monoisotopic Mass1514.87236
SMILESCOC(CCC(C)/C=C/C=C/C1CC(O)CC(O)CCCCCCCC(O)CC(O)C/C=C/C=C\C=C\C(O)CC(=O)CC(O)C/C=C\C=C/C(O)CC(O)CC(O)CCC(C)C(O)CC(O)C(C)C(O)/C(C)=C\C=C/C(C)C(O)C(C)C2OC(O)(CC(=O)O1)CC(O)C2C)C1=C(SC)C(=O)C=C(O)C1=O
InChIInChI=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-
InChIKeyZWJAOSMYGRXYQX-LWSJQFEZSA-N
Species of MetaboliteComponentSourceComments
Micromonospora (ncbitaxon:1873) - PubMed (8244884)
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
78444905ChemSpider