Structure Database (LMSD)

Common Name
thevetin A
Systematic Name
3β-(β-D-glucopyranosyl-(1-6)-β-D-glucopyranosyl-(1-4)-6-deoxy-3-O-methyl-α-L-glucopyranosyloxy)-14-hydroxy-19-oxo-5β-card-20(22)-enolide
Synonyms
  • Cannogenin 3-O-gentiobiosylthevetoside
  • Thevetin A
LM ID
LMST01120019
Formula
C42H64O19
Exact Mass
Calculate m/z
872.404185
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cardanolides and derivatives [ST0112]

String Representations

InChiKey (Click to copy)
WPNLWBRKPZXVGD-QMFRUYISSA-N
InChi (Click to copy)
InChI=1S/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/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=O)[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]2O[C@@H](C)[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](OC)[C@@H]2O)C1

Other Databases

KEGG ID
C08882
CHEBI ID
28841
PubChem CID
441873

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 8
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 795.37
Topological Polar Surface Area 298.33
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 19
logP 3.66
Molar Refractivity 213.57

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Updated at
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