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CHEBI:211066 - Ochrasperfloroid

ChEBI IDCHEBI:211066
ChEBI NameOchrasperfloroid
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SubmitterMetaboLights
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FormulaC48H58ClNO14
Net Charge0
Average Mass908.438
Monoisotopic Mass907.35458
SMILESCC(C)[C@@H](C)[C@@H](O)[C@@H]1O[C@H]2C[C@]3(O)C4=C(C(=O)[C@H](O)[C@]3(C)[C@H]2[C@@H]1C)[C@@]1(C)CC[C@H](O)C[C@@]1(O)[C@@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)c2c(c1O)C(=O)O[C@H](C)C2)C4=O
InChIInChI=1S/C48H58ClNO14/c1-20(2)22(4)35(52)39-23(5)32-30(63-39)19-47(60)34-33(37(54)40(56)46(32,47)7)45(6)14-13-25(51)18-48(45,61)41(38(34)55)64-43(58)29(16-24-11-9-8-10-12-24)50-42(57)27-17-28(49)26-15-21(3)62-44(59)31(26)36(27)53/h8-12,17,20-23,25,29-30,32,35,39-41,51-53,56,60-61H,13-16,18-19H2,1-7H3,(H,50,57)/t21-,22-,23+,25+,29+,30+,32+,35-,39-,40+,41+,45-,46+,47+,48-/m1/s1
InChIKeyCHBWCLWTTYCDAJ-CULLFRABSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - DOI (10.1039/c8ra10539a)
ChEBI Ontology
Outgoing Relation(s)
Ochrasperfloroid (CHEBI:211066) is a 11-oxo steroid (CHEBI:47787)
IUPAC Name 
[(2R,4S,6R,7S,8R,9S,10R,13R,16S,18S,19R)-2,10,16,18-tetrahydroxy-6-[(1R,2R)-1-hydroxy-2,3-dimethylbutyl]-7,9,13-trimethyl-11,20-dioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(12)-en-19-yl] (2S)-2-[[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl]amino]-3-phenylpropanoate
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