Chem
J-GLOBAL ID：201807006960610588   Nikkaji number：J3.725.042B

Murasakimasarin I

ムラサキマサリンI
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： C63H110O26
Molecular formula furigana： C63-H110-O26
Molecular weight： 1283.547
InChI： InChI=1S/C63H110O26/c1-8-11-13-14-15-16-19-22-26-30-41(66)83-51-35(5)77-59(49(74)47(51)72)87-53-37(7)79-63(57(85-58(76)34(4)10-3)56(53)89-60-48(73)45(70)43(68)39(32-64)81-60)86-52-36(6)78-61-55(50(52)75)84-42(67)31-27-23-20-17-18-21-25-29-38(28-24-12-9-2)80-62-54(88-61)46(71)44(69)40(33-65)82-62/h34-40,43-57,59-65,68-75H,8-33H2,1-7H3/t34-,35-,36-,37-,38?,39+,40+,43+,44+,45-,46-,47-,48+,49+,50+,51-,52-,53-,54+,55+,56+,57+,59-,60-,61-,62+,63-/m0/s1
InChI key： YOAUAPCWEDOMLP-UJPDTWNDSA-N
SMILES： CCCCCCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](C)O[C@H]4O[C@@H]5[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]5OC(CCCCC)CCCCCCCCCC(=O)O[C@@H]4[C@@H]3O)[C@H](OC(=O)[C@@H](C)CC)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O
Systematic name  (3)：
  • 1-O,2-O-[(1,2-ジデオキシ-β-D-グルコピラノース-2,1-ジイル)オキシ[(1S)-1-ペンチル-11-オキソウンデカン-1,11-ジイル]]-4-O-[2-O-[(2S)-2-メチルブタノイル]-3-O-β-D-グルコピラノシル-4-O-(4-O-ドデカノイル-α-L-ラムノピラノシル)-α-L-ラムノピラノシル]-α-L-ラムノピラノース
  • (2S,3R,4S,5R,6S)-4,5-ジヒドロキシ-2-メチル-6-{[(2S,3S,4R,5R,6S)-2-メチル-5-{[(2S)-2-メチルブタノイル]オキシ}-6-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-トリヒドロキシ-24-(ヒドロキシメチル)-5-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]オキシ}オキサン-3-イル ドデカノアート
  • (2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-{[(2S,3S,4R,5R,6S)-2-methyl-5-{[(2S)-2-methylbutanoyl]oxy}-6-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25S,26S)-7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-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]oxy}oxan-3-yl dodecanoate
Other name (3)：
  • 1-O,2-O-[(1,2-Dideoxy-β-D-glucopyranose-2,1-diyl)oxy[(1S)-1-pentyl-11-oxoundecane-1,11-diyl]]-4-O-[2-O-[(2S)-2-methylbutanoyl]-3-O-β-D-glucopyranosyl-4-O-(4-O-dodecanoyl-α-L-rhamnopyranosyl)-α-L-rhamnopyranosyl]-α-L-rhamnopyranose
  • ムラサキマサリンI
  • Murasakimasarin I
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