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CHEBI:226924 - Caniferolide A

ChEBI IDCHEBI:226924
ChEBI NameCaniferolide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC77H122O31S
Net Charge0
Average Mass1575.859
Monoisotopic Mass1574.76908
SMILESCC[C@H](O[C@H]1C[C@@](C)(O)[C@H](O[C@H]2CC[C@H](OC(=O)[C@H](C)[C@H](O)c3ccc4c(c3)C(=O)C=C(C)C4=O)[C@@H](C)O2)[C@H](C)O1)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)C=C[C@H](C)[C@H](O)C[C@H](O)CCC[C@@H](O)CC[C@@H](C)[C@H](O)C(=O)[C@]2(O)O[C@H](C[C@@H](O)C[C@H](O)C[C@H](O)CCC[C@H](O)[C@@H]3O[C@H]3[C@@H]1C)C[C@H](OS(=O)(=O)O)[C@H]2O
InChIInChI=1S/C77H122O31S/c1-13-58(102-63-35-76(12,95)74(45(11)101-63)105-62-27-25-59(44(10)100-62)103-75(94)42(8)68(91)46-22-24-53-54(29-46)57(85)28-38(4)64(53)87)39(5)66(89)40(6)67(90)41(7)69-43(9)70-71(106-70)55(83)19-15-18-48(79)30-50(81)31-51(82)32-52-34-60(108-109(97,98)99)72(92)77(96,107-52)73(93)65(88)37(3)20-23-47(78)16-14-17-49(80)33-56(84)36(2)21-26-61(86)104-69/h21-22,24,26,28-29,36-37,39-45,47-52,55-56,58-60,62-63,65-72,74,78-84,88-92,95-96H,13-20,23,25,27,30-35H2,1-12H3,(H,97,98,99)/t36-,37+,39-,40+,41-,42+,43+,44+,45-,47+,48+,49+,50+,51-,52+,55-,56+,58-,59-,60-,62-,63-,65-,66-,67-,68-,69+,70-,71-,72+,74+,76+,77+/m0/s1
InChIKeyMQBMSTOLJOERHG-PHXRGBFDSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (30806648)
ChEBI Ontology
Outgoing Relation(s)
Caniferolide A (CHEBI:226924) is a macrolide (CHEBI:25106)
IUPAC Name 
[(2R,3S,6S)-6-[(2S,3R,4R,6R)-6-[(3S,4R,5R,6R,7S,8S)-8-[(1R,3S,5R,7R,11S,12S,14S,15R,16R,21S,22R,24R,28R,31R,32S,34R,35R,36S)-3,5,7,11,22,24,28,32,34,35-decahydroxy-15,21,31-trimethyl-18,33-dioxo-36-sulooxy-13,17,38-trioxatricyclo[32.3.1.012,14]octatriacont-19-en-16-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl]oxy-2-methyloxan-3-yl] (2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate