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CHEBI:221074 - Quinolidomicin A2

Default Structure
ChEBI IDCHEBI:221074
ChEBI NameQuinolidomicin A2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC83H134O23S
Net Charge0
Average Mass1532.029
Monoisotopic Mass1530.90366
SMILESCO[C@H](CC[C@@H](C)/C=C/C=C/[C@H]1C[C@H](O)C[C@H](O)CCCC[C@@H](C)CC[C@@H](O)C[C@H](O)C/C=C\C=C/C=C/[C@@H](O)CC(=O)C[C@H](O)C/C=C\C=C/[C@H](O)C[C@H](O)C[C@@H](O)CC[C@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@@H](O)/C(C)=C\C=C/[C@@H](C)[C@H](O)[C@@H](C)[C@H]2O[C@@](O)(CC(=O)O1)C[C@H](O)[C@@H]2C)c1c(O)c(O)cc(O)c1SC
InChIInChI=1S/C83H134O23S/c1-51-24-19-21-32-63(88)44-68(93)46-69(33-22-20-25-52(2)35-39-75(104-9)77-80(102)72(96)48-73(97)82(77)107-10)105-76(99)50-83(103)49-74(98)57(7)81(106-83)58(8)79(101)55(5)27-23-26-54(4)78(100)56(6)71(95)47-70(94)53(3)36-38-65(90)45-67(92)43-62(87)31-18-14-17-30-61(86)42-66(91)41-60(85)29-16-13-11-12-15-28-59(84)40-64(89)37-34-51/h11-18,20,22-23,25-27,29,31,33,48,51-53,55-65,67-71,74-75,78-79,81,84-90,92-98,100-103H,19,21,24,28,30,32,34-47,49-50H2,1-10H3/b13-11-,15-12-,17-14-,25-20+,27-23-,29-16+,31-18-,33-22+,54-26-/t51-,52+,53+,55-,56+,57+,58-,59-,60-,61-,62+,63-,64-,65+,67+,68-,69+,70+,71-,74+,75-,78+,79+,81+,83-/m1/s1
InChIKeyHCQUGOSPUIBCFQ-QERMFEECSA-N
Species of MetaboliteComponentSourceComments
Micromonospora (ncbitaxon:1873) - PubMed (8244884)
ChEBI Ontology
Outgoing Relation(s)
Quinolidomicin A2 (CHEBI:221074) is a benzenetriol (CHEBI:22707)
IUPAC Name 
(1R,5R,7R,9R,14R,17R,19R,21Z,23Z,25E,27S,31R,33Z,35E,37R,39R,41S,44S,45S,47R,48S,49R,50E,52Z,54R,55S,56R,57S,58S,59S)-1,7,9,17,19,27,31,37,39,41,45,47,49,55,59-pentadecahydroxy-5-[(1E,3E,5R,8R)-8-methoxy-5-methyl-8-(2,3,5-trihydroxy-6-methylsulanylphenyl)octa-1,3-dienyl]-14,44,48,50,54,56,58-heptamethyl-4,61-dioxabicyclo[55.3.1]henhexaconta-21,23,25,33,35,50,52-heptaene-3,29-dione