Structure Database (LMSD)

Common Name
agavoside A
Systematic Name
(25R)-12-oxo-5α-spirostan-3β-yl β-D-galactopyranoside
Synonyms
  • Agavosid A
  • Agavoside A
LM ID
LMST01080006
Status
Active
Exact Mass
Calculate m/z
592.361135
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
NVCUAFIUMZCPGV-RGIGLGGVSA-N
InChi (Click to copy)
InChI=1S/C33H52O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)12-22-20-6-5-18-11-19(40-30-29(38)28(37)27(36)24(14-34)41-30)8-9-31(18,3)21(20)13-25(35)32(22,26)4/h16-24,26-30,34,36-38H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24-,26+,27+,28+,29-,30-,31+,32-,33-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC(=O)[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)C1)CC[C@@H](C)CO6)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Agave americana (#39510)
Magnoliopsida (#3398)
Inferred from secondary literature refs

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 7
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 569.41
Topological Polar Surface Area 141.12
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 5.66
Molar Refractivity 155.82

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Created at
-
Updated at
3rd Sep 2021