Chem
J-GLOBAL ID：201007007855005790   Nikkaji number：J2.783.304G

Premithramycin A3

プレミトラマイシンA3
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C41H52O18
Molecular formula furigana： C41-H52-O18
Molecular weight： 832.849
InChI： InChI=1S/C41H52O18/c1-14-22(43)10-20-8-19-9-21-36(53-7)35(48)28(15(2)42)38(50)41(21,39(51)30(19)34(47)29(20)31(14)44)59-26-12-24(33(46)17(4)55-26)57-25-11-23(32(45)16(3)54-25)58-27-13-40(6,52)37(49)18(5)56-27/h8,10,16-18,21,23-27,32-33,36-37,43-49,52H,9,11-13H2,1-7H3/t16-,17-,18-,21+,23-,24-,25+,26+,27+,32+,33-,36+,37-,40+,41-/m1/s1
InChI key： CPBYUTXQMSKGLY-JUEXJKKASA-N
SMILES： CO[C@H]1[C@@H]2Cc3cc4cc(O)c(C)c(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(=C1O)C(=O)C
Systematic name  (3)：
  • 2-アセチル-12aβ-[3-O-[3-O-(3-C-メチル-2,6-ジデオキシ-β-D-ribo-ヘキソピラノシル)-2,6-ジデオキシ-β-D-lyxo-ヘキソピラノシル]-2,6-ジデオキシ-β-D-arabino-ヘキソピラノシルオキシ]-3,8,10,11-テトラヒドロキシ-4,4aβ,5,12a-テトラヒドロ-4β-メトキシ-9-メチルナフタセン-1,12-ジオン
  • (4S,4aS,12aS)-2-アセチル-12a-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-ジヒドロキシ-4,6-ジメチルオキサン-2-イル]オキシ}-5-ヒドロキシ-6-メチルオキサン-2-イル]オキシ}-5-ヒドロキシ-6-メチルオキサン-2-イル]オキシ}-3,8,10,11-テトラヒドロキシ-4-メトキシ-9-メチル-1,4,4a,5,12,12a-ヘキサヒドロテトラセン-1,12-ジオン
  • (4S,4aS,12aS)-2-acetyl-12a-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-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}-3,8,10,11-tetrahydroxy-4-methoxy-9-methyl-1,4,4a,5,12,12a-hexahydrotetracene-1,12-dione
Other name (3)：
  • 2-Acetyl-12aβ-[3-O-[3-O-(3-C-methyl-2,6-dideoxy-β-D-ribo-hexopyranosyl)-2,6-dideoxy-β-D-lyxo-hexopyranosyl]-2,6-dideoxy-β-D-arabino-hexopyranosyloxy]-3,8,10,11-tetrahydroxy-4,4aβ,5,12a-tetrahydro-4β-methoxy-9-methylnaphthacene-1,12-dione
  • Premithramycin A3
  • プレミトラマイシンA3
KEGG COMPOUND： C12387
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