Chem
J-GLOBAL ID：200907027739862863   Nikkaji number：J2.656.903F

Batatinoside IV

バタチノシド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： C63H110O24
Molecular formula furigana： C63-H110-O24
Molecular weight： 1251.549
InChI： InChI=1S/C63H110O24/c1-10-13-15-16-17-18-21-24-28-32-41(64)81-51-37(7)77-60(49(72)47(51)70)84-53-39(9)79-63(57(83-58(74)34(4)12-3)56(53)87-59-48(71)45(68)43(66)35(5)75-59)85-52-38(8)78-61-50(73)54(52)82-42(65)33-29-25-22-19-20-23-27-31-40(30-26-14-11-2)80-62-55(86-61)46(69)44(67)36(6)76-62/h34-40,43-57,59-63,66-73H,10-33H2,1-9H3/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： JYVBMECJRVIYTM-FZKSKQCHSA-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](C)O[C@H]5OC(CCCCC)CCCCCCCCCC(=O)O[C@H]3[C@H]4O)[C@H](OC(=O)[C@@H](C)CC)[C@@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O
Systematic name  (3)：
  • 1-O,3-O-[2-デオキシ-β-D-フコピラノース-2,1-O-ジイル[(S)-16-オキソヘキサデカン-6,16-ジイル]]-4-O-[2-O-[(S)-2-メチルブタノイル]-3-O-α-L-ラムノピラノシル-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-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-トリヒドロキシ-6,24-ジメチル-20-オキソ-10-ペンチル-2,7,9,21,25-ペンタオキサトリシクロ[20.3.1.03,8]ヘキサコサン-23-イル]オキシ}-4-{[(2S,3R,4R,5R,6S)-3,4,5-トリヒドロキシ-6-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-{[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy}-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}oxan-3-yl dodecanoate
Other name (3)：
  • 1-O,3-O-[2-Deoxy-β-D-fucopyranose-2,1-O-diyl[(S)-16-oxohexadecane-6,16-diyl]]-4-O-[2-O-[(S)-2-methylbutanoyl]-3-O-α-L-rhamnopyranosyl-4-O-(4-O-dodecanoyl-α-L-rhamnopyranosyl)-α-L-rhamnopyranosyl]-α-L-rhamnopyranose
  • バタチノシドIV
  • Batatinoside IV
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