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CHEBI:222159 - Grincamycin R

ChEBI IDCHEBI:222159
ChEBI NameGrincamycin R
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC50H64O18S
Net Charge0
Average Mass985.111
Monoisotopic Mass984.38134
SMILESCSC1=CC(=O)[C@H](C)O[C@H]1O[C@H]1CC[C@H](O[C@H]2[C@H](O)C[C@H](c3ccc4c(c3O)C(=O)c3ccc(C[C@](C)(CC(=O)O)O[C@H]5CC[C@H](O[C@H]6CC[C@H](O)[C@H](C)O6)[C@H](C)O5)c(O)c3C4=O)O[C@@H]2C)O[C@H]1C
InChIInChI=1S/C50H64O18S/c1-22-31(51)12-15-39(61-22)65-34-14-17-41(63-24(34)3)68-50(6,21-38(54)55)20-27-8-9-29-42(44(27)56)46(58)30-11-10-28(45(57)43(30)47(29)59)36-18-33(53)48(26(5)60-36)67-40-16-13-35(25(4)62-40)66-49-37(69-7)19-32(52)23(2)64-49/h8-11,19,22-26,31,33-36,39-41,48-49,51,53,56-57H,12-18,20-21H2,1-7H3,(H,54,55)/t22-,23-,24-,25-,26+,31-,33+,34-,35-,36+,39-,40-,41-,48+,49-,50+/m0/s1
InChIKeyZOMUTALRBLDLKY-YFYVPFGWSA-N
Species of MetaboliteComponentSourceComments
Streptomyces (ncbitaxon:1883) - PubMed (33899471)
ChEBI Ontology
Outgoing Relation(s)
Grincamycin R (CHEBI:222159) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-3-methylsulanyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[(2S,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid
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109107865ChemSpider