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CHEBI:199568 - IB-96212

Default Structure
ChEBI IDCHEBI:199568
ChEBI NameIB-96212
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC54H94O16
Net Charge0
Average Mass999.330
Monoisotopic Mass998.65419
SMILESCCCC1(O)C(O)C(C)C/C=C/C=C/C(CC(C)O)CCC2OC3(CCC(C)C(C(C)C(O)CC)O3)C(C)C(OC(=O)/C=C/C(C)C(O)C(C)C(O)C(O[C@H]3CC[C@@H](O)[C@@H](C)O3)C(O)C(O)C1O)C2C
InChIInChI=1S/C54H94O16/c1-12-26-53(65)51(63)31(5)17-15-14-16-18-38(28-32(6)55)20-22-41-34(8)49(36(10)54(69-41)27-25-30(4)48(70-54)33(7)39(56)13-2)67-42(58)23-19-29(3)44(59)35(9)45(60)50(46(61)47(62)52(53)64)68-43-24-21-40(57)37(11)66-43/h14-16,18-19,23,29-41,43-52,55-57,59-65H,12-13,17,20-22,24-28H2,1-11H3/b15-14+,18-16+,23-19+/t29?,30?,31?,32?,33?,34?,35?,36?,37-,38?,39?,40-,41?,43+,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?/m1/s1
InChIKeyZJMNECRCNSUGSV-YFWSPCHMSA-N
Species of MetaboliteComponentSourceComments
Micromonosporaspecies (ncbitaxon:1876) - PubMed (10908111)
ChEBI Ontology
Outgoing Relation(s)
IB-96212 (CHEBI:199568) is a macrolide (CHEBI:25106)
IUPAC Name 
(4E,18E,20E)-7,9,11,12,13,14,15-heptahydroxy-10-[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6'-(3-hydroxypentan-2-yl)-22-(2-hydroxypropyl)-5',6,8,16,28,29-hexamethyl-14-propylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3-one
Manual XrefsDatabases
10185806ChemSpider