Chem
J-GLOBAL ID:200907022253303607
Nikkaji number:J65.666F
Lemmatoxin
レマトキシン
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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:
C48 H78 O18
Molecular formula furigana:
C48-H78-O18
Molecular weight:
943.134
InChI:
InChI=1S/C48H78O18/c1-43(2)14-16-48(42(59)60)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-36(58)38(66-40-35(57)33(55)31(53)25(20-50)62-40)37(26(21-51)63-41)65-39-34(56)32(54)30(52)24(19-49)61-39/h8,23-41,49-58H,9-21H2,1-7H3,(H,59,60)/t23-,24+,25+,26+,27-,28+,29+,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1
InChI key:
TYICKMXQSIBGGU-BFUJCDBASA-N
SMILES:
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O
Systematic name (3):
3α-[[4-O-β-D-グルコピラノシル-3-O-β-D-ガラクトピラノシル-β-D-グルコピラノシル]オキシ]オレアナ-12-エン-28-酸
(4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-10-{[(2R,3R,4R,5R,6R)-3-ヒドロキシ-6-(ヒドロキシメチル)-4-{[(2S,3R,4S,5R,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-{[(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}オキサン-2-イル]オキシ}-2,2,6a,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
(4aS,6aS,6bR,8aR,10R,12aR,12bR,14bS)-10-{[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,2,6a,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 (7):
レムマトキシン
レンマトキシン
レマトキシン
オレアノグリコトキシンB
Lemmatoxin
Oleanoglycotoxin B
3α-[[4-O-β-D-Glucopyranosyl-3-O-β-D-galactopyranosyl-β-D-glucopyranosyl]oxy]olean-12-en-28-oic acid
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CAS registry number:
53043-29-1
Regulation number (1):
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