Structure Database (LMSD)

Common Name
Hecogenin
Systematic Name
(25R)-12-oxo-spirostan-3β-ol
Synonyms
  • (25R)-3beta-hydroxy-5alpha-spirostan-12-one
LM ID
LMST01080014
Status
Active
Exact Mass
Calculate m/z
430.30831
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)
QOLRLLFJMZLYQJ-LOBDNJQFSA-N
InChi (Click to copy)
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC(=O)[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5C[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O)C1)CC[C@@H](C)CO6)C

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
Agave americana (#39510)
Magnoliopsida (#3398)
Steroid saponins,
Phytochemistry, 1982

Other Databases

KEGG ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 434.02
Topological Polar Surface Area 59.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.12
Molar Refractivity 120.14

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Updated at
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