CHEBI:224770 - O-demethylpaulomycin B

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 O-demethylpaulomycin B
ChEBI ID CHEBI:224770
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H42N2O17S
Net Charge 0
Average Mass 758.750
Monoisotopic Mass 758.22042
InChI InChI=1S/C32H42N2O17S/c1-7-16(34-11-52)30(43)51-24-18(10-46-15(6)35)49-27(31(44)9-17(36)22(33)21(26(31)39)28(40)41)23(38)25(24)50-20-8-19(37)32(45,13(4)47-20)14(5)48-29(42)12(2)3/h7,12-14,18-20,23-25,27,33,37-39,44-45H,8-10H2,1-6H3,(H,40,41)/b16-7+,33-22?/t13-,14-,18-,19+,20+,23-,24-,25-,27+,31-,32-/m0/s1
InChIKey MVYBNALQCIXIJW-WOIWSVKSSA-N
SMILES S=C=N/C(/C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@H]([C@](O)([C@@H](OC(=O)C(C)C)C)[C@@H](C2)O)C)[C@H](O)[C@H]([C@@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@H]1COC(=O)C)=C/C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing O-demethylpaulomycin B (CHEBI:224770) has functional parent tetracarboxylic acid (CHEBI:35742)
O-demethylpaulomycin B (CHEBI:224770) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(3R)-3-[(2R,3S,4S,5S,6S)-6-(acetyloxymethyl)-4-[(2S,4R,5S,6S)-4,5-dihydroxy-6-methyl-5-[(1S)-1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxy-3-hydroxy-5-[(E)-2-isothiocyanatobut-2-enoyl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
Manual Xref Database
78443247 ChemSpider
View more database links