Structure Database (LMSD)

Common Name
Alliogenin
Systematic Name
(25R)-spirostan-2α,3β,5α,6β-tetrol
Synonyms
LM ID
LMST01080013
Formula
C27H44O6
Exact Mass
Calculate m/z
464.31379
Sum Composition
ST 27:2;O6
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Allium karataviense (#70761)
Magnoliopsida (#3398)
Steroid saponins,
Phytochemistry, 1982

String Representations

InChiKey (Click to copy)
JASYOPOIUHUBJK-XLYQSDPOSA-N
InChi (Click to copy)
InChI=1S/C27H44O6/c1-14-5-8-27(32-13-14)15(2)23-21(33-27)10-18-16-9-22(30)26(31)12-20(29)19(28)11-25(26,4)17(16)6-7-24(18,23)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21+,22-,23+,24+,25-,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)[C@@H]1O)CC[C@@H](C)CO6)C

Other Databases

CHEBI ID
185828
PubChem CID
14656689

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 4.85
Molar Refractivity 125.53

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Updated at
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