Structure Database (LMSD)

Common Name
nuatigenin 3-beta-D-glucopyranoside
Systematic Name
(22S,25S)-26-hydroxy-22,25-epoxyfurost-5-en-3β-yl β-D-glucopyranoside
Synonyms
  • (20S,22S,25S)-22,25-Epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside
  • (20S,22S,25S)-22,25-epoxy-26-hydroxyfurost-5-en-3beta-yl beta-D-glucopyranoside
  • (20S,22S,25S)-22,25-epoxyfurost-5-ene-3beta,26-diol 3-O-beta-D-glucoside
LM ID
LMST01090002
Status
Active
Exact Mass
Calculate m/z
592.361135
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
QJEQHVALLZCTGC-HPNIRRCESA-N
InChi (Click to copy)
InChI=1S/C33H52O9/c1-17-25-23(41-33(17)12-11-30(2,16-35)42-33)14-22-20-6-5-18-13-19(7-9-31(18,3)21(20)8-10-32(22,25)4)39-29-28(38)27(37)26(36)24(15-34)40-29/h5,17,19-29,34-38H,6-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-/m0/s1
SMILES (Click to copy)
C1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC2=CC[C@]3([H])[C@@]([H])([C@@]12C)CC[C@@]1([C@]2([H])[C@@]([H])(O[C@]4(CC[C@](CO)(C)O4)[C@H]2C)C[C@@]31[H])C

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 7
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 569.41
Topological Polar Surface Area 144.28
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 5.80
Molar Refractivity 157.38

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Created at
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Updated at
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