Chem
J-GLOBAL ID:200907054564595597
Nikkaji number:J34.279C
Bruceoside A
ブルセオシドA
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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:
C32 H42 O16
Molecular formula furigana:
C32-H42-O16
Molecular weight:
682.672
InChI:
InChI=1S/C32H42O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h6,8,12-13,15-16,19-26,28,33,36-40H,7,9-10H2,1-5H3/t12-,13-,15+,16+,19+,20-,21+,22+,23+,24+,25+,26-,28+,30-,31+,32-/m0/s1
InChI key:
AKSGLPBROCFVSE-TUHDNREHSA-N
SMILES:
COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@H]1[C@H](C)C(=O)C(=C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Systematic name (3):
13,20-エポキシ-2-(β-D-グルコピラノシルオキシ)-11β,12α-ジヒドロキシ-15β-[(3-メチル-1-オキソ-2-ブテニル)オキシ]-3,16-ジオキソピクラサ-1-エン-21-酸メチル
メチル (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-15,16-ジヒドロキシ-9,13-ジメチル-3-[(3-メチルブタ-2-エノイル)オキシ]-4,10-ジオキソ-11-{[(2S,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}-5,18-ジオキサペンタシクロ[12.5.0.01,6 .02,17 .08,13 ]ノナデカ-11-エン-17-カルボキシラート
methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-15,16-dihydroxy-9,13-dimethyl-3-[(3-methylbut-2-enoyl)oxy]-4,10-dioxo-11-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,18-dioxapentacyclo[12.5.0.01,6 .02,17 .08,13 ]nonadec-11-ene-17-carboxylate
Other name (3):
ブルセオシドA
Bruceoside A
13,20-Epoxy-2-(β-D-glucopyranosyloxy)-11β,12α-dihydroxy-15β-[(3-methyl-1-oxo-2-butenyl)oxy]-3,16-dioxopicras-1-en-21-oic acid methyl ester
CAS registry number:
63306-30-9
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