LIPID MAPS

Structure Database (LMSD)

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Common Name

Bufalin

Systematic Name

3β,14β-dihydroxy-5β-bufa-20,22-dienolide

Synonyms

LM ID

LMST01130001

Formula

C₂₄H₃₄O₄

Exact Mass

Calculate m/z

386.24571

Sum Composition

ST 24:4;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

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Classification

String Representations

InChiKey (Click to copy)

QEEBRPGZBVVINN-BMPKRDENSA-N

InChi (Click to copy)

InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1

SMILES (Click to copy)

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

Other Databases

KEGG ID

C16922

CHEBI ID

517248

PubChem CID

9547215

Cayman ID

15725

PDB ID

BUF

Calculated Physicochemical Properties

Heavy Atoms 28

Rings 5

Aromatic Rings 1

Rotatable Bonds 1

Van der Waals Molecular Volume 378.30

Topological Polar Surface Area 70.67

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 5.71

Molar Refractivity 108.04

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