Chem
J-GLOBAL ID：200907080144246105   Nikkaji number：J18.284B

Jacoumaric acid

ジャクマル酸
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： C39H54O6
Molecular formula furigana： C39-H54-O6
Molecular weight： 618.855
InChI： InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,24+,28-,29+,30-,32+,33+,36+,37-,38-,39+/m1/s1
InChI key： FEVUQLLYZLSRLB-SVRRIJHPSA-N
SMILES： C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O
Systematic name  (4)：
  • 2α-ヒドロキシ-3β-[[(E)-3-(4-ヒドロキシフェニル)-1-オキソ-2-プロペニル]オキシ]ウルサ-12-エン-28-酸
  • 3β-[[(E)-3-(4-ヒドロキシフェニル)プロペノイル]オキシ]-2α-ヒドロキシウルサ-12-エン-28-酸
  • (1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-11-ヒドロキシ-10-{[(2E)-3-(4-ヒドロキシフェニル)プロパ-2-エノイル]オキシ}-1,2,6a,6b,9,9,12a-ヘプタメチル-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-イコサヒドロピセン-4a-カルボン酸
  • (1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-11-hydroxy-10-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Other name (4)：
  • ジャクマル酸
  • Jacoumaric acid
  • 2α-Hydroxy-3β-[[(E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]oxy]urs-12-en-28-oic acid
  • 3β-[[(E)-3-(4-Hydroxyphenyl)propenoyl]oxy]-2α-hydroxyurs-12-ene-28-oic acid
CAS registry number： 63303-42-4
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