Structure Database (LMSD)

Common Name
Trillenogenin
Systematic Name
(25S)-15-oxo-18-nor-spirost-5,13-dien-1β,3β,21,23S,24R-pentol
Synonyms
  • (23S,24R,25S)-1beta,3beta,21,23,24-Pentahydroxy-18-norspirosta-5,13-dien-15-one
LM ID
LMST01080047
Status
Active
Exact Mass
Calculate m/z
476.24102
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)
BIKUIZPELKRTDU-LIFKQPTISA-N
InChi (Click to copy)
InChI=1S/C26H36O8/c1-11-10-33-26(24(32)21(11)30)17(9-27)20-15-5-6-16-14(19(15)22(31)23(20)34-26)4-3-12-7-13(28)8-18(29)25(12,16)2/h3,11,13-14,16-18,20-21,23-24,27-30,32H,4-10H2,1-2H3/t11-,13+,14+,16-,17-,18+,20-,21+,23+,24-,25-,26-/m0/s1
SMILES (Click to copy)
C1[C@H](O)CC2[C@@](C)([C@@]3([H])CCC4[C@H]5[C@@H]([C@]6(O[C@H]5C(=O)C=4[C@]3([H])CC=2)[C@@H](O)[C@H](O)[C@@H](C)CO6)CO)[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
Trillium (#49674)
Magnoliopsida (#3398)
Steroid saponins,
Phytochemistry, 1982

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 6
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 446.60
Topological Polar Surface Area 140.82
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 2.74
Molar Refractivity 123.15

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Created at
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Updated at
3rd Sep 2021