Structure Database (LMSD)

Common Name
Convallamarogenin
Systematic Name
5α-spirost-25(27)-en-1β,3β-diol
Synonyms
LM ID
LMST01080049
Status
Active
Exact Mass
Calculate m/z
430.30831
Formula
C27H42O4
Abbrev
ST 27:3;O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
XLHFBXMTUNORSV-XLVIIDFLSA-N
InChi (Click to copy)
InChI=1S/C27H42O4/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/h16-24,28-29H,1,5-14H2,2-4H3/t16-,17-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1
SMILES (Click to copy)
C1[C@H](O)C[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)CCC(=C)CO6)C)[C@@H]1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Convallaria majalis (#32189)
Magnoliopsida (#3398)
Steroid saponins,
Phytochemistry, 1982

Other Databases

CHEBI ID
178588
PubChem CID
176535

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 63.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.12
Molar Refractivity 121.63

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Created at
-
Updated at
7th Apr 2022