Structure Database (LMSD)

H O O H HO OH HO H HO H
Common Name
Agavegenin A
Systematic Name
(25R)-5α-spirostan-3β,6α,11α,23S-tetrol
Synonyms
LM ID
LMST01080072
Formula
C27H44O6
Exact Mass
Calculate m/z
464.31379
Sum Composition
ST 28:1;O6
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)
LWFDEODDNLNQEZ-HQXMKXGZSA-N
InChi (Click to copy)
InChI=1S/C27H44O6/c1-13-7-22(31)27(32-12-13)14(2)23-21(33-27)10-17-16-9-19(29)18-8-15(28)5-6-25(18,3)24(16)20(30)11-26(17,23)4/h13-24,28-31H,5-12H2,1-4H3/t13-,14+,15+,16+,17+,18-,19+,20-,21+,22-,23+,24-,25+,26+,27+/m1/s1
SMILES (Click to copy)
O[C@@H]1C[C@]2([H])[C@@H](O)C[C@@]3([H])[C@]4([H])C[C@@H]5O[C@]6([C@@H](C)[C@@H]5[C@@]4(C)C[C@@H](O)[C@]3([H])[C@@]2(C)CC1)OC[C@H](C)C[C@H]6O

References

Other Databases

PubChem CID
52931464

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 454.24
Topological Polar Surface Area 103.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.71
Molar Refractivity 125.46

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Created at
-
Updated at
3rd Sep 2021