Chem
J-GLOBAL ID：200907095100201012   Nikkaji number：J507.222K

Scopoloside I

スコポロシド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： C45H72O20
Molecular formula furigana： C45-H72-O20
Molecular weight： 933.051
InChI： InChI=1S/C45H72O20/c1-17-11-26(49)45(58-16-17)18(2)27-38(65-45)31(52)28-21-6-5-19-12-20(7-9-43(19,3)22(21)8-10-44(27,28)4)59-40-36(57)34(55)37(25(15-48)62-40)63-42-39(33(54)30(51)24(14-47)61-42)64-41-35(56)32(53)29(50)23(13-46)60-41/h5,17-18,20-42,46-57H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23-,24-,25-,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42+,43+,44-,45+/m1/s1
InChI key： RZEWGZBESSWCSV-JVGRVDGNSA-N
SMILES： C[C@H]1[C@H]2[C@@H](O[C@]31OC[C@H](C)C[C@@H]3O)[C@H](O)[C@H]1[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]21C)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[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)：
  • (23S,25R)-3β-[4-O-[2-O-(β-D-グルコピラノシル)-β-D-グルコピラノシル]-β-D-ガラクトピラノシルオキシ]スピロスタ-5-エン-15α,23-ジオール
  • (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-ジヒドロキシ-2-(ヒドロキシメチル)-6-[(1'R,2S,2'S,3S,3'R,4'R,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-テトラメチル-5'-オキサスピロ[オキサン-2,6'-ペンタシクロ[10.8.0.02,9.04,8.013,18]イコサン]-18'-エン-3,3'-ジオロキシ]オキサン-3-イル]オキシ}-4,5-ジヒドロキシ-6-(ヒドロキシメチル)オキサン-3-イル]オキシ}-6-(ヒドロキシメチル)オキサン-3,4,5-トリオール
  • (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2S,2'S,3S,3'R,4'R,5R,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-ene-3,3'-dioloxy]oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Other name (3)：
  • スコポロシドI
  • Scopoloside I
  • (23S,25R)-3β-[4-O-[2-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]-β-D-galactopyranosyloxy]spirost-5-ene-15α,23-diol
KEGG COMPOUND： C17921
Thsaurus map：
Thesaurus Map

Return to Previous Page

TOP

BOTTOM