Structure Database (LMSD)

Common Name
Convallagenin B
Systematic Name
(25S)-spirostan-1β,3β,4β,5β-tetrol
Synonyms
LM ID
LMST01080035
Status
Active
Exact Mass
Calculate m/z
464.31379
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
PubChem CID

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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