LIPID MAPS

Structure Database (LMSD)

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Common Name

7,8-dehydropseudofusidic acid

Systematic Name

(-)-16β-acetoxy-3α,12α-dihydroxyfusida-7,17(20),24-triene-21-oic acid

Synonyms

LM ID

LMPR0106040017

Formula

C₃₀H₄₄O₆

Exact Mass

Calculate m/z

500.31379

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

MJCQVEFLZCUFGO-FALQYRDKSA-N

InChi (Click to copy)

InChI=1S/C30H44O6/c1-16(2)8-7-9-19(28(34)35)26-22-14-24(33)27-21(30(22,6)15-25(26)36-18(4)31)11-10-20-17(3)23(32)12-13-29(20,27)5/h8,11,17,20,22-25,27,32-33H,7,9-10,12-15H2,1-6H3,(H,34,35)/b26-19+/t17-,20-,22-,23+,24+,25-,27+,29-,30+/m0/s1

SMILES (Click to copy)

C1C[C@@]2([C@@]3([H])[C@H](O)C[C@@]4([H])/C(=C(\C(=O)O)/CC/C=C(\C)/C)/[C@@H](OC(C)=O)C[C@]4(C)C3=CC[C@@]2([H])[C@H](C)[C@@H]1O)C

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

Other Databases

PubChem CID

101277286

Calculated Physicochemical Properties

Heavy Atoms 36

Rings 4

Aromatic Rings

Rotatable Bonds 6

Van der Waals Molecular Volume 517.66

Topological Polar Surface Area 104.06

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 6

logP 6.06

Molar Refractivity 139.45

Admin

Created at

23rd Jul 2024

Updated at