LIPID MAPS

Structure Database (LMSD)

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Common Name

11alpha,19-dihydroxymarinobufagin

Systematic Name

3β,5β,11α,19-tetrahydroxy14β,15β-epoxy-bufa-20,22-dienolide

Synonyms

LM ID

LMST01130016

Formula

C₂₄H₃₂O₇

Exact Mass

Calculate m/z

432.214805

Sum Composition

ST 24:5;O7

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

LKJCXBYOBRRWCR-XZLROWKBSA-N

InChi (Click to copy)

InChI=1S/C24H32O7/c1-21-10-17(27)20-15(5-7-23(29)9-14(26)4-6-22(20,23)12-25)24(21)18(31-24)8-16(21)13-2-3-19(28)30-11-13/h2-3,11,14-18,20,25-27,29H,4-10,12H2,1H3/t14-,15+,16+,17+,18+,20+,21+,22-,23-,24+/m0/s1

SMILES (Click to copy)

C1[C@]2(CO)[C@@]3([H])[C@H](O)C[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)C[C@H]5O[C@@]45[C@]3([H])CC[C@]2(O)C[C@@H](O)C1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Rhinella marina (#8386)

Amphibia (#8292)

Structures of novel bufadienolides in the eggs of a toad, Bufo marinus.,
Chem Pharm Bull (Tokyo), 1994

Pubmed ID: 8004728

Other Databases

PubChem CID

10365517

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 6

Aromatic Rings 1

Rotatable Bonds 2

Van der Waals Molecular Volume 392.31

Topological Polar Surface Area 123.66

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 7

logP 3.93

Molar Refractivity 112.37

Admin

Created at

13th May 2020

Updated at