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CHEBI:226937 - Caniferolide D

ChEBI IDCHEBI:226937
ChEBI NameCaniferolide D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC77H122O30S
Net Charge0
Average Mass1559.860
Monoisotopic Mass1558.77416
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)CC(=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/C77H122O30S/c1-13-59(101-65-36-76(12,94)74(46(11)100-65)104-64-27-25-60(45(10)99-64)102-75(93)43(8)69(91)47-22-24-54-55(30-47)58(85)29-39(4)66(54)88)40(5)67(89)41(6)68(90)42(7)70-44(9)71-72(105-71)56(83)19-15-18-49(79)31-51(81)32-52(82)33-53-35-61(107-108(96,97)98)73(92)77(95,106-53)62(86)28-37(2)20-23-48(78)16-14-17-50(80)34-57(84)38(3)21-26-63(87)103-70/h21-22,24,26,29-30,37-38,40-46,48-53,56-57,59-61,64-65,67-74,78-84,89-92,94-95H,13-20,23,25,27-28,31-36H2,1-12H3,(H,96,97,98)/t37-,38+,40+,41-,42+,43-,44-,45-,46+,48-,49-,50-,51-,52+,53-,56+,57-,59+,60+,61+,64+,65+,67+,68+,69+,70-,71+,72+,73-,74-,76-,77+/m1/s1
InChIKeyBFYARFYTCCRZLB-KSEYOIBNSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (30806648)
ChEBI Ontology
Outgoing Relation(s)
Caniferolide D (CHEBI:226937) is a macrolide (CHEBI:25106)
IUPAC Name 
[(2R,3S,6S)-6-[(2S,3R,4R,6R)-6-[(3S,4R,5R,6R,7S,8S)-5,7-dihydroxy-4,6-dimethyl-8-[(1R,3S,5R,7R,11S,12S,14S,15R,16R,21S,22R,24R,28R,31R,34R,35R,36S)-3,5,7,11,22,24,28,34,35-nonahydroxy-15,21,31-trimethyl-18,33-dioxo-36-sulooxy-13,17,38-trioxatricyclo[32.3.1.012,14]octatriacont-19-en-16-yl]nonan-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