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CHEBI:221275 - MC-031

ChEBI IDCHEBI:221275
ChEBI NameMC-031
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FormulaC49H61ClO16
Net Charge0
Average Mass941.464
Monoisotopic Mass940.36481
SMILESCc1c(Cl)ccc(O)c1C(=O)O[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@H]3CCC[C@@H]4[C@@H]3C=C[C@H]3CCCC/C=C\[C@@H]5C=C(C(=O)O)[C@H](C)CC56OC(=O)C(=C6O)OC(=O)[C@@]43C)O[C@@H]2C)O[C@H](C)[C@H]1O
InChIInChI=1S/C49H61ClO16/c1-23-22-49-28(19-30(23)44(55)56)12-9-7-6-8-11-27-15-16-29-31(48(27,5)47(59)65-42(43(49)54)46(58)66-49)13-10-14-35(29)62-37-20-34(52)41(26(4)61-37)64-38-21-36(40(53)25(3)60-38)63-45(57)39-24(2)32(50)17-18-33(39)51/h9,12,15-19,23,25-29,31,34-38,40-41,51-54H,6-8,10-11,13-14,20-22H2,1-5H3,(H,55,56)/b12-9-/t23-,25-,26-,27-,28-,29+,31-,34-,35+,36-,37+,38+,40-,41-,48-,49?/m1/s1
InChIKeyKENNYGWGEDSIKQ-LVNKRDKJSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (1556012)
ChEBI Ontology
Outgoing Relation(s)
MC-031 (CHEBI:221275) is a macrolide (CHEBI:25106)
IUPAC Name 
(3R,6R,7Z,13R,16S,17S,21R,22R)-17-[(2R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-(3-chloro-6-hydroxy-2-methylbenzoyl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-28-hydroxy-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid
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78442907ChemSpider