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CHEBI:226567 - Quadoctomycin

ChEBI IDCHEBI:226567
ChEBI NameQuadoctomycin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC76H141NO23
Net Charge0
Average Mass1436.948
Monoisotopic Mass1435.98944
SMILESC/C1=C/C(C)C(O)/C(C)=C\C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(O)C(C)C(O)CC(O)/C=C\C(C)C(O)C(C)CCC(O)CC(O)C(C)C(O)C(C)C(O)CC(O)CC(O)C(C)C(C(C)CC(C)CCC(O)CCCN)OC(=O)CCCCCC(O)C(C)C(O)C(C)C/C=C\C(C)C1O
InChIInChI=1S/C76H141NO23/c1-40(25-28-54(79)22-19-31-77)32-48(9)75-53(14)62(87)38-57(82)37-61(86)51(12)70(93)50(11)59(84)35-55(80)29-26-43(4)66(89)44(5)27-30-56(81)36-60(85)52(13)71(94)63(98-76-74(97)73(96)72(95)64(39-78)99-76)34-47(8)68(91)46(7)33-45(6)67(90)41(2)20-18-21-42(3)69(92)49(10)58(83)23-16-15-17-24-65(88)100-75/h18,20,27,30,33-34,40-44,46,48-64,66-76,78-87,89-97H,15-17,19,21-26,28-29,31-32,35-39,77H2,1-14H3/b20-18-,30-27-,45-33-,47-34-/t40?,41?,42?,43?,44?,46?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64-,66?,67?,68?,69?,70?,71?,72-,73+,74+,75?,76+/m1/s1
InChIKeyLVXXWCVYTWFCIQ-OMVQJEQQSA-N
Species of MetaboliteComponentSourceComments
Streptomycesspecies MM168-141F8 (ncbitaxon:2003565) - PubMed (29138481)
ChEBI Ontology
Outgoing Relation(s)
Quadoctomycin (CHEBI:226567) is a diterpene glycoside (CHEBI:71939)
IUPAC Name 
(13E,17E,21E,29E)-48-(10-amino-7-hydroxy-4-methyldecan-2-yl)-8,10,16,20,24,26,28,32,36,38,40,42,44,46-tetradecahydroxy-9,11,15,17,19,21,25,31,33,39,41,47-dodecamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-one
Manual XrefsDatabases
78445366ChemSpider