Chem
J-GLOBAL ID：200907071861120036   Nikkaji number：J513.990B

Zaragozic acid A

ザラゴジン酸A
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： C35H46O14
Molecular formula furigana： C35-H46-O14
Molecular weight： 690.739
InChI： InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1
InChI key： DFKDOZMCHOGOBR-NCSQYGPNSA-N
SMILES： CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@@H](O)[C@]2(CCC(=C)[C@@H](OC(=O)C)[C@H](C)Cc3ccccc3)O[C@@]1(C(=O)O)[C@@](O)([C@H](O2)C(=O)O)C(=O)O
Systematic name  (3)：
  • (1S,3S,4S,5R,6R,7R)-4,7-ジヒドロキシ-1-[(4S,5R)-4-アセトキシ-6-フェニル-5-メチル-3-メチレンヘキシル]-6-[[(2E,4S,6S)-4,6-ジメチル-2-オクテノイル]オキシ]-2,8-ジオキサビシクロ[3.2.1]オクタン-3,4,5-トリカルボン酸
  • (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-(アセチルオキシ)-5-メチル-3-メチリデン-6-フェニルヘキシル]-6-{[(2E,4S,6S)-4,6-ジメチルオクタ-2-エノイル]オキシ}-4,7-ジヒドロキシ-2,8-ジオキサビシクロ[3.2.1]オクタン-3,4,5-トリカルボン酸
  • (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Other name (11)：
  • ザラゴジン酸A
  • Zaragozic acid A
  • (1S,3S,4S,5R,6R,7R)-4,7-Dihydroxy-1-[(4S,5R)-4-acetoxy-6-phenyl-5-methyl-3-methylenehexyl]-6-[[(2E,4S,6S)-4,6-dimethyl-2-octenoyl]oxy]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
  • スクアレスタチンS1
  • Squalestatin S1
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CAS registry number： 142561-96-4
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