Structure Database (LMSD)

O HO OH OH OH H H H O
Common Name
Convallagenin B
Systematic Name
(25S)-spirostan-1β,3β,4β,5β-tetrol
Synonyms
LM ID
LMST01080035
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

Main

Classification

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

String Representations

InChiKey (Click to copy)
FLDVFDQHJBXYFP-PBVSVCIJSA-N
InChi (Click to copy)
InChI=1S/C27H44O6/c1-14-5-10-27(32-13-14)15(2)22-20(33-27)11-18-16-6-9-26(31)23(30)19(28)12-21(29)25(26,4)17(16)7-8-24(18,22)3/h14-23,28-31H,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@H](O)[C@H](O)[C@]2(O)[C@@](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])CC2)CC[C@H](C)CO6)C)[C@@H]1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Convallaria keiskei (#182176)
Magnoliopsida (#3398)
Steroid saponins,
Phytochemistry, 1982

Other Databases

CHEBI ID
185340
PubChem CID
12303876

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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Created at
-
Updated at
20th Feb 2024