Structure Database (LMSD)

Common Name
3beta-formyloxyresibufogenin
Systematic Name
3β-formyl-14β,15β-epoxy-5β-bufa-20,22-dienolide
Synonyms
LM ID
LMST01130018
Formula
C25H32O5
Exact Mass
Calculate m/z
412.224975
Sum Composition
ST 25:6;O5
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Bufanolides and derivatives [ST0113]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Duttaphrynus melanostictus (#30335)
Amphibia (#8292)
Isolation and structure of five new cancer cell growth inhibitory bufadienolides from the Chinese traditional drug Ch'an Su.,
J Nat Prod, 2001
Pubmed ID: 11575946

String Representations

InChiKey (Click to copy)
ANZIXHORKDWMAO-XHMVMRONSA-N
InChi (Click to copy)
InChI=1S/C25H32O5/c1-23-9-7-17(29-14-26)11-16(23)4-5-19-18(23)8-10-24(2)20(12-21-25(19,24)30-21)15-3-6-22(27)28-13-15/h3,6,13-14,16-21H,4-5,7-12H2,1-2H3/t16-,17+,18+,19-,20-,21-,23+,24-,25-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)C[C@H]5O[C@@]45[C@]3([H])CC[C@]2([H])C[C@@H](OC(=O)[H])C1

Other Databases

PubChem CID
10916635

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 6
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 389.39
Topological Polar Surface Area 69.04
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 6.20
Molar Refractivity 111.52

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Created at
13th May 2020
Updated at
13th May 2020