Chem
J-GLOBAL ID:200907051693965210   Nikkaji number:J2.316.009I

Murucoidin IV

ムルコイジンIV
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: C57H98O29
Molecular formula furigana: C57-H98-O29
Molecular weight: 1247.382
InChI: InChI=1S/C57H98O29/c1-8-10-16-19-29-20-17-14-12-11-13-15-18-21-32(60)80-48-43(71)45(27(6)75-56(48)85-47-38(66)33(61)25(4)73-55(47)77-29)83-57-50(81-51(72)24(3)9-2)49(86-54-41(69)37(65)35(63)31(23-59)79-54)46(28(7)76-57)84-52-42(70)39(67)44(26(5)74-52)82-53-40(68)36(64)34(62)30(22-58)78-53/h24-31,33-50,52-59,61-71H,8-23H2,1-7H3/t24-,25+,26-,27-,28-,29?,30+,31+,33-,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44-,45-,46-,47+,48+,49+,50+,52-,53-,54-,55+,56-,57-/m0/s1
InChI key: CVYHZOCTWWUBOS-ZQRQBSEJSA-N
SMILES: CCCCCC1CCCCCCCCCC(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H]4O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3OC(=O)[C@@H](C)CC)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]2O1
Systematic name  (3):
  • (1S,15R,17R,20S,22R)-16α,23β,24β-トリヒドロキシ-3β-ペンチル-17β-[2-O-[(2S)-2-メチルブチリル]-3-O-β-D-グルコピラノシル-4-O-(4-O-β-D-グルコピラノシル-α-L-ラムノピラノシル)-α-L-ラムノピラノシルオキシ]-18α,25β-ジメチル-2,14,19,21,26-ペンタオキサトリシクロ[20.4.0.015,20]ヘキサコサン-13-オン
  • (2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6S)-3,4-ジヒドロキシ-6-メチル-5-{[(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}オキサン-2-イル]オキシ}-6-メチル-2-{[(1R,3S,5S,6R,7R,8R,20S,22S,24R,25R,26S)-7,25,26-トリヒドロキシ-5,24-ジメチル-10-オキソ-20-ペンチル-2,4,9,21,23-ペンタオキサトリシクロ[20.4.0.03,8]ヘキサコサン-6-イル]オキシ}-4-{[(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}オキサン-3-イル (2S)-2-メチルブタノアート
  • (2S,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyl-2-{[(1R,3S,5S,6R,7R,8R,20S,22S,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2S)-2-methylbutanoate
Other name (3):
  • (1S,15R,17R,20S,22R)-16α,23β,24β-Trihydroxy-3β-pentyl-17β-[2-O-[(2S)-2-methylbutyryl]-3-O-β-D-glucopyranosyl-4-O-(4-O-β-D-glucopyranosyl-α-L-rhamnopyranosyl)-α-L-rhamnopyranosyloxy]-18α,25β-dimethyl-2,14,19,21,26-pentaoxatricyclo[20.4.0.015,20]hexacosane-13-one
  • Murucoidin IV
  • ムルコイジンIV
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