LIPID MAPS

Structure Database (LMSD)

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Common Name

11alpha-hydroxytelocinobufagin

Systematic Name

3β,5β,11α,14β-tetrahydroxy-bufa-20,22-dienolide

Synonyms

LM ID

LMST01130014

Formula

C₂₄H₃₄O₆

Exact Mass

Calculate m/z

418.23554

Sum Composition

ST 24:4;O6

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)

DHZAUUHFNLOXIY-BZLDVOFMSA-N

InChi (Click to copy)

InChI=1S/C24H34O6/c1-21-8-5-15(25)11-23(21,28)9-6-17-20(21)18(26)12-22(2)16(7-10-24(17,22)29)14-3-4-19(27)30-13-14/h3-4,13,15-18,20,25-26,28-29H,5-12H2,1-2H3/t15-,16+,17+,18+,20+,21+,22+,23-,24-/m0/s1

SMILES (Click to copy)

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

Other Databases

PubChem CID

15789042

Calculated Physicochemical Properties

Heavy Atoms 30

Rings 5

Aromatic Rings 1

Rotatable Bonds 1

Van der Waals Molecular Volume 395.88

Topological Polar Surface Area 111.13

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 6

logP 4.37

Molar Refractivity 111.92

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Created at

13th May 2020

Updated at