CHEBI:217731 - Deoliosyl-3C-alpha-L-digitoxosyl-mithramycin

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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 Deoliosyl-3C-alpha-L-digitoxosyl-mithramycin
ChEBI ID CHEBI:217731
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C52H76O24
Net Charge 0
Average Mass 1085.156
Monoisotopic Mass 1084.47265
InChI InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20-,21-,22+,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1
InChIKey CFCUWKMKBJTWLW-ALHYKVOTSA-N
SMILES O=C1C2=C(O)C3=C(O)C(=C(O[C@@H]4O[C@@H]([C@@H](O)[C@@H](C4)O[C@@H]5O[C@@H]([C@@H](O)[C@@H](C5)O)C)C)C=C3C=C2C[C@H]([C@@H]1O[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@H]([C@H](O)[C@@H](C7)O[C@@H]8O[C@@H]([C@@H](O)[C@](C8)(O)C)C)C)C)[C@H](OC)C(=O)[C@@H](O)[C@H](O)C)C
Metabolite of Species Details
Streptomyces argillaceus (NCBI:txid41951) See: PubMed
ChEBI Ontology
Outgoing Deoliosyl-3C-alpha-L-digitoxosyl-mithramycin (CHEBI:217731) is a oligosaccharide (CHEBI:50699)
IUPAC Name
(2S,3S)-2-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6S)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one
Manual Xref Database
23314695 ChemSpider
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