Structure Database (LMSD)

Common Name
Karatavegenin C
Systematic Name
(25R)-spirost-5-en-2α,3β,24S-triol
Synonyms
LM ID
LMST01080039
Formula
C27H42O5
Exact Mass
Calculate m/z
446.303225
Sum Composition
ST 27:3;O5
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)
AJYSEUOXJDRNAO-YUXULVBESA-N
InChi (Click to copy)
InChI=1S/C27H42O5/c1-14-13-31-27(12-21(14)29)15(2)24-23(32-27)10-19-17-6-5-16-9-20(28)22(30)11-26(16,4)18(17)7-8-25(19,24)3/h5,14-15,17-24,28-30H,6-13H2,1-4H3/t14-,15-,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])CC=C2C[C@@H](O)[C@@H]1O)C[C@H](O)[C@@H](C)CO6)C

Other Databases

PubChem CID
52931445

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 442.81
Topological Polar Surface Area 83.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.37
Molar Refractivity 123.53

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Created at
-
Updated at
3rd Sep 2021