Chem
J-GLOBAL ID：200907088537853764   Nikkaji number：J2.709.910F

Simonin II

シモニンII
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： C63H110O25
Molecular formula furigana： C63-H110-O25
Molecular weight： 1267.548
InChI： InChI=1S/C63H110O25/c1-9-12-14-15-16-17-20-23-27-31-41(65)82-51-36(6)77-60(49(73)47(51)71)86-53-38(8)79-63(57(84-58(75)34(4)11-3)56(53)88-59-48(72)45(69)43(67)35(5)76-59)85-52-37(7)78-61-55(50(52)74)83-42(66)32-28-24-21-18-19-22-26-30-39(29-25-13-10-2)80-62-54(87-61)46(70)44(68)40(33-64)81-62/h34-40,43-57,59-64,67-74H,9-33H2,1-8H3/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： ZEVJZHRJNZKVGI-QFNKEHKASA-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](C)[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-ガラクトピラノース-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-(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-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,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,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-{[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,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,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,2-O-[(1,2-Dideoxy-β-D-galactopyranose-2,1-diyl)oxy[(1S)-1-pentyl-11-oxoundecane-1,11-diyl]]-4-O-[2-O-[(2S)-2-methylbutanoyl]-3-O-(α-L-rhamnopyranosyl)-4-O-(4-O-dodecanoyl-α-L-rhamnopyranosyl)-α-L-rhamnopyranosyl]-α-L-rhamnopyranose
  • シモニンII
  • Simonin II
Thsaurus map：
Thesaurus Map

Return to Previous Page

TOP

BOTTOM