Structure Database (LMSD)

Common Name
Neotokorogenin
Systematic Name
(25S)-spirostan-1β,2β,3α-triol
Synonyms
LM ID
LMST01080036
Status
Active
Exact Mass
Calculate m/z
448.318875
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)
SRTGQBIWSBCVSM-SGEYVDHFSA-N
InChi (Click to copy)
InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)22-21(32-27)12-19-17-6-5-16-11-20(28)23(29)24(30)26(16,4)18(17)8-9-25(19,22)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([H])[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](O)[C@H](O)[C@H]1O

References

Reference
STEROID SAPONINS
S. B. MAHATO, A. N. GANGULY and N. P. SAHU
Phytochemistry, Vol. 21, No. 5. pp. 959-978, 1982

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dioscorea tenuipes (#64476)
Magnoliopsida (#3398)
Steroid saponins,
Phytochemistry, 1982

Other Databases

PubChem CID

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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