Chem
J-GLOBAL ID：200907092275377823   Nikkaji number：J955.207C

Lablaboside C

ラブラボシドC
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： C60H96O28
Molecular formula furigana： C60-H96-O28
Molecular weight： 1265.400
InChI： InChI=1S/C60H96O28/c1-23-32(64)36(68)42(74)49(79-23)85-45-38(70)34(66)27(20-61)81-51(45)87-47-41(73)40(72)44(48(76)77)84-53(47)83-31-12-13-56(5)29(57(31,6)22-63)11-14-59(8)30(56)10-9-25-26-19-55(3,4)15-17-60(26,18-16-58(25,59)7)54(78)88-52-46(39(71)35(67)28(21-62)82-52)86-50-43(75)37(69)33(65)24(2)80-50/h9,23-24,26-47,49-53,61-75H,10-22H2,1-8H3,(H,76,77)/t23-,24-,26-,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44-,45+,46+,47+,49-,50-,51-,52-,53+,56-,57+,58+,59+,60-/m0/s1
InChI key： BHKRIROTIBILJW-WHOWREOASA-N
SMILES： C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@]2(C)CO)C(=O)O)[C@H](O)[C@H](O)[C@H]1O
Systematic name  (3)：
  • 3β-[[2-O-(2-O-α-L-ラムノピラノシル-β-D-ガラクトピラノシル)-β-D-グルクロノピラノシル]オキシ]-24-ヒドロキシオレアナ-12-エン-28-酸28-(2-O-α-L-ラムノピラノシル-β-D-グルコピラノシル)
  • (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-4,5-ジヒドロキシ-6-(ヒドロキシメチル)-3-{[(2S,3R,4R,5R,6S)-3,4,5-トリヒドロキシ-6-メチルオキサン-2-イル]オキシ}オキサン-2-イル]オキシ}カルボニル)-4-(ヒドロキシメチル)-4,6a,6b,11,11,14b-ヘキサメチル-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-イコサヒドロピセン-3-イル]オキシ}-5-{[(2S,3R,4S,5R,6R)-4,5-ジヒドロキシ-6-(ヒドロキシメチル)-3-{[(2S,3R,4R,5R,6S)-3,4,5-トリヒドロキシ-6-メチルオキサン-2-イル]オキシ}オキサン-2-イル]オキシ}-3,4-ジヒドロキシオキサン-2-カルボン酸
  • (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
Other name (3)：
  • 3β-[[2-O-(2-O-α-L-Rhamnopyranosyl-β-D-galactopyranosyl)-β-D-glucurono pyranosyl]oxy]-24-hydroxyoleana-12-ene-28-oic acid 28-(2-O-α-L-rhamnopyranosyl-β-D-glucopyranosyl) ester
  • ラブラボシドC
  • Lablaboside C
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