LIPID MAPS

Structure Database (LMSD)

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Common Name

thevetin B

Systematic Name

3β-[β-D-glucopyranosyl-(1-6)-β-D-glucopyranosyl-(1-4)-6-deoxy-3-O-methyl-α-L-glucopyranosyloxy]-14-hydroxy-5β-card-20(22)-enolide

Synonyms

Thevetin B

LM ID

LMST01120011

Formula

C₄₂H₆₆O₁₈

Exact Mass

Calculate m/z

858.42492

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

GZVMBXDQUQRICT-RCGIHWJFSA-N

InChi (Click to copy)

InChI=1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42-/m0/s1

SMILES (Click to copy)

C1[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])CC[C@]2(C)[C@@]([H])(C4COC(=O)C=4)CC[C@]32O)C[C@@H](O[C@H]2[C@@H](O)[C@H](OC)[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)C1