Chem
J-GLOBAL ID：200907028875448228   Nikkaji number：J710.376J

Gambogellic acid

ガンボゲル酸
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： C38H44O8
Molecular formula furigana： C38-H44-O8
Molecular weight： 628.762
InChI： InChI=1S/C38H44O8/c1-18(2)9-10-23-31-27(24-17-36(8,44-31)13-12-22(24)19(3)4)30(40)28-29(39)25-15-21-16-26-35(6,7)46-37(33(21)41,14-11-20(5)34(42)43)38(25,26)45-32(23)28/h9,11,15,21-22,24,26,40H,3,10,12-14,16-17H2,1-2,4-8H3,(H,42,43)/b20-11-/t21-,22?,24?,26+,36?,37+,38-/m1/s1
InChI key： NVYMXCXFPJLTOZ-UPZUBUKMSA-N
SMILES： CC(=CCc1c2O[C@@]34[C@H]5C[C@@H](C=C3C(=O)c2c(O)c2C3CC(C)(CCC3C(=C)C)Oc12)C(=O)[C@]4(C/C=C(/C)\C(=O)O)OC5(C)C)C
Systematic name  (3)：
  • (Z)-2-メチル-4-[[(1R,14aS)-3aβ,4,5,7,9,10-ヘキサヒドロ-8-ヒドロキシ-3,3,11-トリメチル-13-(3-メチル-2-ブテニル)-7,18-ジオキソ-17-(1-メチルエテニル)-1α,5α-メタノ-9,11-プロパノ-3H,11H-フロ[3,4-g]ピラノ[3,2-b]キサンテン]-1-イル]-2-ブテン酸
  • (2Z)-4-[(1S,2S,19S,21R)-14-ヒドロキシ-8,23,23-トリメチル-5-(3-メチルブタ-2-エン-1-イル)-16,20-ジオキソ-11-(プロパ-1-エン-2-イル)-3,7,22-トリオキサヘプタシクロ[17.4.1.18,12.02,17.02,21.04,15.06,13]ペンタコサ-4,6(13),14,17-テトラエン-21-イル]-2-メチルブタ-2-エン酸
  • (2Z)-4-[(1S,2S,19S,21R)-14-hydroxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.18,12.02,17.02,21.04,15.06,13]pentacosa-4,6(13),14,17-tetraen-21-yl]-2-methylbut-2-enoic acid
Other name (3)：
  • ガンボゲル酸
  • Gambogellic acid
  • (Z)-2-Methyl-4-[[(1R,14aS)-3aβ,4,5,7,9,10-hexahydro-8-hydroxy-3,3,11-trimethyl-13-(3-methyl-2-butenyl)-7,18-dioxo-17-(1-methylethenyl)-1α,5α-methano-9,11-propano-3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen]-1-yl]-2-butenoic acid
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