LIPID MAPS

Structure Database (LMSD)

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Common Name

3-ketofusidic acid

Systematic Name

(-)-16β-acetoxy-3-oxo-11α-hydroxyfusida-17(20)Z,24-diene-21-oic acid

Synonyms

LM ID

LMPR0106040005

Formula

C₃₁H₄₆O₆

Exact Mass

Calculate m/z

514.32944

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

DEKASDKLVVYODQ-UKHRKFAVSA-N

InChi (Click to copy)

InChI=1S/C31H46O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-22,24-25,27,34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,24+,25-,27-,29-,30-,31-/m0/s1

SMILES (Click to copy)

C1C[C@]2(C)[C@]3([H])[C@H](O)C[C@@]4([H])/C(=C(\CC/C=C(\C)/C)/C(=O)O)/[C@@H](OC(C)=O)C[C@]4(C)[C@@]3(C)CC[C@@]2([H])[C@H](C)C1=O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Epidermophyton floccosum (#34391)

Eurotiomycetes (#147545)

Fusidane antibiotics produced by dermatophytes,
J Antibiot (Tokyo), 1983

Pubmed ID: 6662806

DOI: 10.7164/antibiotics.36.1659

Other Databases

CHEBI ID

168345

PubChem CID

75412572

Calculated Physicochemical Properties

Heavy Atoms 37

Rings 4

Aromatic Rings

Rotatable Bonds 6

Van der Waals Molecular Volume 534.96

Topological Polar Surface Area 100.90

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 6

logP 6.45

Molar Refractivity 142.58

Admin

Created at

22nd Jul 2024

Updated at