LIPID MAPS

Structure Database (LMSD)

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Common Name

Bufospirostenin A

Systematic Name

Synonyms

LM ID

LMST01080101

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

Main

Classification

String Representations

InChiKey (Click to copy)

LANURVLXXUHGAU-REBNKZOFSA-N

InChi (Click to copy)

InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)13-22-19-6-5-17-11-18(28)12-21(17)26(4,29)20(19)8-9-25(22,24)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)

[C@]12(CC=C3C[C@@H](O)C[C@@]3([H])[C@](C)(O)[C@@]1([H])CC[C@]1(C)[C@H]3[C@@H]([C@]4(O[C@H]3C[C@]12[H])CCC(=C)CO4)C)[H]

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Bufo gargarizans (#30331)

Amphibia (#8292)

Bufogargarizins A and B: two novel 19-norbufadienolides with unprecedented skeletons from the venom of Bufo bufo gargarizans.,
Chemistry, 2010

Pubmed ID: 20715201

Other Databases

PubChem CID

139049674

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

Admin

Created at

26th Apr 2021

Updated at