LIPID MAPS

Structure Database (LMSD)

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Common Name

9,11-Anhydro Fusidic Acid

Systematic Name

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

Synonyms

LM ID

LMPR0106040015

Formula

C₃₁H₄₆O₅

Exact Mass

Calculate m/z

498.334525

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)

XLGDRQJDRPAHDF-KRMCRKKPSA-N

InChi (Click to copy)

InChI=1S/C31H46O5/c1-18(2)9-8-10-21(28(34)35)27-23-11-12-26-29(5)15-14-24(33)19(3)22(29)13-16-30(26,6)31(23,7)17-25(27)36-20(4)32/h9,12,19,22-25,33H,8,10-11,13-17H2,1-7H3,(H,34,35)/b27-21-/t19-,22-,23-,24+,25-,29-,30-,31-/m0/s1

SMILES (Click to copy)

C1C[C@]2(C)C3=CC[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

Other Databases

PubChem CID

127256182

Calculated Physicochemical Properties

Heavy Atoms 36

Rings 4

Aromatic Rings

Rotatable Bonds 6

Van der Waals Molecular Volume 526.17

Topological Polar Surface Area 83.83

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 5

logP 7.19

Molar Refractivity 142.16

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Created at

23rd Jul 2024

Updated at