Chem
J-GLOBAL ID：200907050980178967   Nikkaji number：J576.498J

Balhimycin

バルヒマイシン
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： C66H73Cl2N9O24
Molecular formula furigana： C66-H73-CL2-N9-O24
Molecular weight： 1447.250
InChI： InChI=1S/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48?,49+,50-,51+,52+,53-,54+,55+,65-,66-/m0/s1
InChI key： WKNFBFHAYANQHF-JPCRWCPISA-N
SMILES： CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)C(=O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC1=O)c1ccc(O)c(c1)c1c(O)cc(O)cc1[C@H](NC5=O)C(=O)O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2
Systematic name  (4)：
  • 22-O-[[(2R)-4-アミノ-4β,6α-ジメチル-5-オキソテトラヒドロ-2H-ピラン]-2β-イル]-2′-O-デス(3-アミノ-3-C-メチル-2,3,6-トリデオキシ-α-L-lyxo-ヘキソピラノシル)バンコマイシン
  • 2′-O-デ(3-アミノ-3-C-メチル-2,3,6-トリデオキシ-α-L-arabino-ヘキソピラノシル)-22-[[(2R)-4-アミノ-4β,6α-ジメチル-5-オキソテトラヒドロ-2H-ピラン-2β-イル]オキシ]-22-デオキシバンコマイシン
  • (1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,6S)-4-アミノ-4,6-ジメチル-5-オキソオキサン-2-イル]オキシ}-22-(カルバモイルメチル)-47,49-ジクロロ-18,32,35,37-テトラヒドロキシ-19-[(2R)-4-メチル-2-(メチルアミノ)ペンタンアミド]-20,23,26,42,44-ペンタオキソ-48-{[(2S,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}-7,13-ジオキサ-21,24,27,41,43-ペンタアザオクタシクロ[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]ペンタコンタ-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-ペンタデカエン-40-カルボン酸
  • (1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,6S)-4-amino-4,6-dimethyl-5-oxooxan-2-yl]oxy}-22-(carbamoylmethyl)-47,49-dichloro-18,32,35,37-tetrahydroxy-19-[(2R)-4-methyl-2-(methylamino)pentanamido]-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29,31,33(45),34,36,38,46,49-pentadecaene-40-carboxylic acid
Other name (8)：
  • バルヒマイシン
  • Balhimycin
  • 22-O-[[(2R)-4-Amino-4β,6α-dimethyl-5-oxotetrahydro-2H-pyran]-2β-yl]-2′-O-des(3-amino-3-C-methyl-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)vancomycin
  • 2′-O-De(3-amino-3-C-methyl-2,3,6-trideoxy-α-L-arabino-hexopyranosyl)-22-[[(2R)-4-amino-4β,6α-dimethyl-5-oxotetrahydro-2H-pyran-2β-yl]oxy]-22-deoxyvancomycin
  • 22-O-(3-Amino-2,3,4,6-tetradeoxy-3-C-methyl-4-oxo-α-L-threo-hexopyranosyl)-2′-O-des(3-amino-2,3,6-trideoxy-3-C-methyl-α-L-lyxo-hexopyranosyl)vancomycin
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CAS registry number： 140932-79-2
KEGG COMPOUND： C15711
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