Structure Database (LMSD)

Common Name
delta5-Convallamarogenin
Systematic Name
Spirosta-5,25(27)-dien-1β,3β-diol
Synonyms
  • Neoruscogenin
LM ID
LMST01080048
Formula
C27H40O4
Exact Mass
Calculate m/z
428.29266
Sum Composition
ST 27:4;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ruscus aculeatus (#59067)
Magnoliopsida (#3398)
Spirostanol saponins and esculin from Rusci rhizoma reduce the thrombin-induced hyperpermeability of endothelial cells.,
Phytochemistry, 2013
Pubmed ID: 23499166

String Representations

InChiKey (Click to copy)
ALTRINCJVPIQNK-NHIXJPGBSA-N
InChi (Click to copy)
InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,16,18-24,28-29H,1,6-14H2,2-4H3/t16-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1
SMILES (Click to copy)
C1[C@H](O)CC2[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])CC=2)CCC(=C)CO6)C)[C@@H]1O

Other Databases

PubChem CID
9910474
Cayman ID
15567

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 431.38
Topological Polar Surface Area 63.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.04
Molar Refractivity 121.60

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Created at
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Updated at
6th Feb 2024