Chem
J-GLOBAL ID：200907003965198015   Nikkaji number：J854.248A

Blumenin

ブルメニン
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： C25H40O13
Molecular formula furigana： C25-H40-O13
Molecular weight： 548.582
InChI： InChI=1S/C25H40O13/c1-10-7-12(27)8-25(3,4)13(10)6-5-11(2)35-24-21(17(30)15(28)14(9-26)36-24)38-23-19(32)16(29)18(31)20(37-23)22(33)34/h7,11,13-21,23-24,26,28-32H,5-6,8-9H2,1-4H3,(H,33,34)/t11-,13+,14-,15-,16+,17+,18+,19-,20+,21-,23+,24-/m1/s1
InChI key： NRHLRVSITHEZFV-IXQKSYSDSA-N
SMILES： C[C@H](CC[C@H]1C(=CC(=O)CC1(C)C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O
Systematic name  (3)：
  • (4R)-4-[(3R)-3-(2-O-β-D-グルコピラヌロノシル-β-D-グルコピラノシルオキシ)ブチル]-3,5,5-トリメチル-2-シクロヘキセン-1-オン
  • (2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6R)-4,5-ジヒドロキシ-6-(ヒドロキシメチル)-2-{[(2R)-4-[(1R)-2,6,6-トリメチル-4-オキソシクロヘキサ-2-エン-1-イル]ブタン-2-イル]オキシ}オキサン-3-イル]オキシ}-3,4,5-トリヒドロキシオキサン-2-カルボン酸
  • (2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2R)-4-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl]oxy}oxan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Other name (3)：
  • ブルメニン
  • Blumenin
  • (4R)-4-[(3R)-3-(2-O-β-D-Glucopyranuronosyl-β-D-glucopyranosyloxy)butyl]-3,5,5-trimethyl-2-cyclohexen-1-one
CAS registry number： 170894-21-0
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