Chem
J-GLOBAL ID:200907069664096641   Nikkaji number:J927.913J

Brasilinolide A

ブラシリノリド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: C57H98O24
Molecular formula furigana: C57-H98-O24
Molecular weight: 1167.387
InChI: InChI=1S/C57H98O24/c1-9-10-16-46(67)78-44-25-49(76-34(8)52(44)72)75-33(7)29(3)50(70)30(4)51(71)31(5)53-32(6)54-55(80-54)41(62)15-12-14-39(77-48(69)26-45(65)66)22-38(61)23-40-24-42(63)56(73)57(74,81-40)27-43(64)28(2)18-19-36(59)21-37(60)20-35(58)13-11-17-47(68)79-53/h11,17,28-44,49-56,58-64,70-74H,9-10,12-16,18-27H2,1-8H3,(H,65,66)/t28?,29?,30?,31?,32?,33?,34-,35?,36?,37?,38?,39?,40-,41?,42+,43?,44-,49+,50?,51?,52+,53?,54?,55?,56-,57+/m1/s1
InChI key: MVSIZSYJQDRVAV-GKRMJZOWSA-N
SMILES: CCCCC(=O)O[C@@H]1C[C@@H](OC(C)C(C)C(O)C(C)C(O)C(C)C2OC(=O)C=CCC(O)CC(O)CC(O)CCC(C)C(O)C[C@]3(O)O[C@@H](C[C@H](O)[C@H]3O)CC(O)CC(CCCC(O)C3OC3C2C)OC(=O)CC(=O)O)O[C@H](C)[C@@H]1O
Systematic name  (3):
  • マロン酸1-[(1R,29S,30R,31S)-3,9,19,21,23,27,29,30,31-ノナヒドロキシ-12,26-ジメチル-13-[1,3,5-トリメチル-2,4-ジヒドロキシ-6-(3-O-ペンタノイル-2,6-ジデオキシ-α-D-lyxo-ヘキソピラノシルオキシ)ヘプチル]-15-オキソ-10,11-エポキシ-14,33-ジオキサビシクロ[27.3.1]トリトリアコンタ-16-エン-5-イル]
  • 3-{[(1R,30S,31R,32S)-14-(3,5-ジヒドロキシ-7-{[(2S,4R,5S,6R)-5-ヒドロキシ-6-メチル-4-(ペンタノイルオキシ)オキサン-2-イル]オキシ}-4,6-ジメチルオクタン-2-イル)-3,9,20,22,24,28,30,31,32-ノナヒドロキシ-13,27-ジメチル-16-オキソ-11,15,34-トリオキサトリシクロ[28.3.1.010,12]テトラトリアコンタ-17-エン-5-イル]オキシ}-3-オキソプロパン酸
  • 3-{[(1R,30S,31R,32S)-14-(3,5-dihydroxy-7-{[(2S,4R,5S,6R)-5-hydroxy-6-methyl-4-(pentanoyloxy)oxan-2-yl]oxy}-4,6-dimethyloctan-2-yl)-3,9,20,22,24,28,30,31,32-nonahydroxy-13,27-dimethyl-16-oxo-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-5-yl]oxy}-3-oxopropanoic acid
Other name (3):
  • ブラシリノリドA
  • Brasilinolide A
  • Malonic acid 1-[(1R,29S,30R,31S)-3,9,19,21,23,27,29,30,31-nonahydroxy-12,26-dimethyl-13-[1,3,5-trimethyl-2,4-dihydroxy-6-(3-O-pentanoyl-2,6-dideoxy-α-D-lyxo-hexopyranosyloxy)heptyl]-15-oxo-10,11-epoxy-14,33-dioxabicyclo[27.3.1]tritriacont-16-en-5-yl] ester
Thsaurus map:

Return to Previous Page