Structure Database (LMSD)

HO O O H HO OH H H H
Common Name
Neoagigenin
Systematic Name
(25S)-5α-spirostan-2α,3β,6β-triol
Synonyms
LM ID
LMST01080022
Formula
C27H44O5
Exact Mass
Calculate m/z
448.318875
Sum Composition
ST 27:2;O5
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)
FYRLHXNMINIDCB-UAANVFKFSA-N
InChi (Click to copy)
InChI=1S/C27H44O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,19+,20+,21+,22+,23-,24-,25-,26+,27+/m0/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([H])C[C@@H](O)[C@@H]1O)CC[C@H](C)CO6)C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Allium (#4678)
Magnoliopsida (#3398)
Steroid saponins,
Phytochemistry, 1982

Other Databases

PubChem CID
52931439

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 445.45
Topological Polar Surface Area 83.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.45
Molar Refractivity 123.55

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Updated at
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