CHEBI:215457 - Grisorixin G1

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Grisorixin G1
ChEBI ID CHEBI:215457
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H66O13
Net Charge 0
Average Mass 754.955
Monoisotopic Mass 754.45034
InChI InChI=1S/C40H66O13/c1-20-10-11-26(48-32(20)23(4)35(42)43)16-27-17-29(47-9)24(5)40(50-27)22(3)18-38(7,53-40)31-12-13-37(6,51-31)34-25(19-41)15-30(49-34)33-28(36(44)45)14-21(2)39(8,46)52-33/h20-34,41,46H,10-19H2,1-9H3,(H,42,43)(H,44,45)/t20-,21+,22+,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34+,37-,38-,39-,40+/m0/s1
InChIKey PSECFOQALIHLTO-XJRYWIKNSA-N
SMILES O=C(O)[C@@H]1[C@H](O[C@@](O)(C)[C@@H](C1)C)[C@@H]2O[C@@H]([C@]3(O[C@@H]([C@]4(O[C@]5(O[C@@H](C[C@H]([C@H]5C)OC)C[C@@H]6O[C@H]([C@@H](C)CC6)[C@H](C(=O)O)C)[C@@H](C4)C)C)CC3)C)[C@H](C2)CO
Metabolite of Species Details
Streptomyces rimosus (NCBI:txid1927) See: PubMed
ChEBI Ontology
Outgoing Grisorixin G1 (CHEBI:215457) is a ketal (CHEBI:59777)
IUPAC Name
(2S,3S,5R,6S)-2-[(2R,4R,5R)-5-[(2S,5R)-5-[(2S,4R,5R,6R,7R,9R)-9-[[(2R,5S,6R)-6-[(1R)-1-carboxyethyl]-5-methyloxan-2-yl]methyl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-2-methyloxolan-2-yl]-4-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-5,6-dimethyloxane-3-carboxylic acid
Manual Xref Database
78439790 ChemSpider
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