Chem
J-GLOBAL ID：200907087783298927   Nikkaji number：J1.673.951K

Bacopaside I

バコパシド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： C46H74O20S
Molecular formula furigana： C46-H74-O20-S
Molecular weight： 979.140
InChI： InChI=1S/C46H74O20S/c1-21(2)14-22-16-59-46-19-45(20-60-46)23(37(46)44(22,7)54)8-9-28-42(5)12-11-29(41(3,4)27(42)10-13-43(28,45)6)64-40-36(66-38-33(52)30(49)25(15-47)62-38)35(24(48)17-58-40)65-39-34(53)32(51)31(50)26(63-39)18-61-67(55,56)57/h14,22-40,47-54H,8-13,15-20H2,1-7H3,(H,55,56,57)/t22-,23-,24+,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39+,40+,42+,43-,44+,45+,46-/m1/s1
InChI key： SKFWOYHZBNAJGA-YAOMZRCFSA-N
SMILES： CC(=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]42C)[C@H]3[C@@]1(C)O)C
Systematic name  (3)：
  • [(1S,2R,4aR,6aS,6bR,8aR,10S,12aR,12bR,14aR,14bS)-オクタデカヒドロ-1-ヒドロキシ-1,6b,9,9,12a-ペンタメチル-2-(2-メチル-1-プロペニル)-4a,6a-メタノ-1H,6H-フェナントロ[2,1-d]ピラノ[2,3-b]ピラン-10-イル]-2-O-α-L-アラビノフラノシル-3-O-(6-O-スルホ-β-D-グルコピラノシル)-α-L-アラビノピラノシド
  • {[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S)-3,4-ジヒドロキシ-5-(ヒドロキシメチル)オキソラン-2-イル]オキシ}-5-ヒドロキシ-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-ヒドロキシ-2,6,6,10,16-ペンタメチル-17-(2-メチルプロパ-1-エン-1-イル)-19,21-ジオキサヘキサシクロ[18.2.1.01,14.02,11.05,10.015,20]トリコサン-7-イル]オキシ}オキサン-4-イル]オキシ}-3,4,5-トリヒドロキシオキサン-2-イル]メトキシ}スルホン酸
  • {[(2R,3S,4S,5R,6S)-6-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5-hydroxy-2-{[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy}oxan-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}sulfonic acid
Other name (3)：
  • [(1S,2R,4aR,6aS,6bR,8aR,10S,12aR,12bR,14aR,14bS)-Octadecahydro-1-hydroxy-1,6b,9,9,12a-pentamethyl-2-(2-methyl-1-propenyl)-4a,6a-methano-1H,6H-phenanthro[2,1-d]pyrano[2,3-b]pyran-10-yl]-2-O-α-L-arabinofuranosyl-3-O-(6-O-sulfo-β-D-glucopyranosyl)-α-L-arabinopyranoside
  • バコパシドI
  • Bacopaside I
CAS registry number： 382148-47-2
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