9-demethylpremithramycin A3

Chemical Formula:

C₄₀H₅₀O₁₈

Molecular Weight:

818.824 Daltons

Monoisotopic Mass:

818.2997148028 Daltons

SMILES:

CC(=O)C4(C(=O)C5(OC3(CC(OC2(CC(OC1(CC(O)(C)C(O)C(C)O1))C(O)C(C)O2))C(O)C(C)O3))([CH](C(OC)C=4O)CC7(=C(C(=O)5)C(O)=C6(C(O)=CC(O)=CC6=C7))))

InChI:

1S/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-48,51H,9,11-13H2,1-6H3/t15-,16-,17-,21+,23-,24-,25+,26+,27+,31+,32-,35+,36-,39+,40-/m1/s1

InChIKey:

HEXWXHDQRMEJNB-QGYAIUEGSA-N

Synonyms

demethylpremithramycin A3

Databases

MetaCyc: CPD-14348

ChEBI: 32049

KEGG: C12386

Seed: cpd09139

MetaNetX: MNXM7694

PubChem (CID): 443798