Chem
J-GLOBAL ID：200907055374069372   Nikkaji number：J1.361.058D

Myriceric acid

ミリセリン酸B
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： C39H54O7
Molecular formula furigana： C39-H54-O7
Molecular weight： 634.854
InChI： InChI=1S/C39H54O7/c1-34(2)17-18-38(33(44)45)19-20-39(23-46-32(43)12-8-24-7-10-27(40)28(41)21-24)25(26(38)22-34)9-11-30-36(5)15-14-31(42)35(3,4)29(36)13-16-37(30,39)6/h7-10,12,21,26,29-31,40-42H,11,13-20,22-23H2,1-6H3,(H,44,45)/b12-8+/t26-,29-,30+,31-,36-,37+,38-,39-/m0/s1
InChI key： IZCSLJUDQLFLNO-YYGQYJBBSA-N
SMILES： CC1(C)CC[C@@]2(CC[C@]3(COC(=O)/C=C/c4ccc(O)c(O)c4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O
Systematic name  (3)：
  • 3β-ヒドロキシ-27-(3,4-ジヒドロキシ-trans-シンナモイルオキシ)オレアナ-12-エン-28-酸
  • (4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-6a-({[(2E)-3-(3,4-ジヒドロキシフェニル)プロパ-2-エノイル]オキシ}メチル)-10-ヒドロキシ-2,2,6b,9,9,12a-ヘキサメチル-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
  • (4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-6a-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-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)：
  • 3β-Hydroxy-27-(3,4-dihydroxy-trans-cinnamoyloxy)oleana-12-ene-28-oic acid
  • ミリセリン酸B
  • Myriceric acid
  • Myriceric acid B
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