LIPID MAPS

Structure Database (LMSD)

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Common Name

Hippobutenolide B

Systematic Name

4-(2S-hydroxy-16methylheptadecyl)furan-2(5H)-one

Synonyms

LM ID

LMFA07040158

Formula

C₂₂H₄₀O₃

Exact Mass

Calculate m/z

352.297746

Sum Composition

FA 22:2;O

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Hippospongia lachne (#479639)

Demospongiae (#6042)

Hippobutenolides A and B, two new long-chain fatty acid esters from the marine sponge Hippospongia lachne,
Tetrahedron Letts, 2021

DOI: 10.1016/j.tetlet.2021.153437

String Representations

InChiKey (Click to copy)

WYVOALIYMFLHQJ-OAQYLSRUSA-N

InChi (Click to copy)

InChI=1S/C22H40O3/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-21(23)16-20-17-22(24)25-18-20/h17,19,21,23H,3-16,18H2,1-2H3/t21-/m1/s1

SMILES (Click to copy)

C1(=O)C=C(C[C@H](O)CCCCCCCCCCCCCC(C)C)CO1

Other Databases

PubChem CID

171120350

Calculated Physicochemical Properties

Heavy Atoms 25

Rings 1

Aromatic Rings

Rotatable Bonds 16

Van der Waals Molecular Volume 397.89

Topological Polar Surface Area 48.60

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 6.52

Molar Refractivity 105.53

Admin

Created at

9th Nov 2021

Updated at