LIPID MAPS

Structure Database (LMSD)

Download as... MDLMOL SDF CSV TSV PNG

Common Name

12-hydroxy-9,11-Anhydro Fusidic Acid

Systematic Name

(-)-16β-acetoxy-3α,12-dihydroxyfusida-9(11),17(20)Z,24-triene-21-oic acid

Synonyms

LM ID

LMPR0106040016

Formula

C₃₁H₄₆O₆

Exact Mass

Calculate m/z

514.32944

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Main

Classification

String Representations

InChiKey (Click to copy)

DOCBWOTZOGLGKD-SXPVKKQQSA-N

InChi (Click to copy)

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

SMILES (Click to copy)

C1C[C@]2(C)C3=CC(O)[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)[C@@H]1O

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Ramularia coccinea (#475927)

Dothideomycetes (#147541)

Metabolites of fusidium coccineum,
Tetrahedron, 1979

DOI: 10.1016/S0040-4020(01)93759-7

Calculated Physicochemical Properties

Heavy Atoms 37

Rings 4

Aromatic Rings

Rotatable Bonds 6

Van der Waals Molecular Volume 534.96

Topological Polar Surface Area 104.06

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 6

logP 6.45

Molar Refractivity 144.06

Admin

Created at

23rd Jul 2024

Updated at