Structure Database (LMSD)

OH H O O HO HO O HO H H H O O
Common Name
agavoside A
Systematic Name
(25R)-12-oxo-5α-spirostan-3β-yl β-D-galactopyranoside
Synonyms
  • Agavosid A
  • Agavoside A
LM ID
LMST01080006
Formula
C33H52O9
Exact Mass
Calculate m/z
592.361135
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Spirostanols and derivatives [ST0108]

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
C08885
CHEBI ID
2513
PubChem CID
52931435

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

Admin

Created at
-
Updated at
3rd Sep 2021