LIPID MAPS

Structure Database (LMSD)

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Common Name

Calicogorgin B

Systematic Name

N-[(2S)-13-(3,4-dimethyl-5-pentylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide

Synonyms

LM ID

LMSP01080096

Formula

C₂₆H₄₅NO₄

Exact Mass

Calculate m/z

435.334859

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Calicogorgia (#58797)

Anthozoa (#6101)

Calicogorgins A, B, and C, three bioactive sphinganine derivatives from the gorgonian Calicogorgia sp.,
Tetrahedron Letts, 1992

DOI: 10.1016/S0040-4039(00)60816-X

String Representations

InChiKey (Click to copy)

XEIDOOQMCAXMJT-QHCPKHFHSA-N

InChi (Click to copy)

InChI=1S/C26H45NO4/c1-5-6-13-17-25-20(2)21(3)26(31-25)18-15-12-10-8-7-9-11-14-16-24(30)23(19-28)27-22(4)29/h23,28H,5-19H2,1-4H3,(H,27,29)/t23-/m0/s1

SMILES (Click to copy)

C(CCCC)C1=C(C)C(C)=C(CCCCCCCCCCC(=O)[C@@H](NC(C)=O)CO)O1

Other Databases

PubChem CID

9980427

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 1

Aromatic Rings 1

Rotatable Bonds 18

Van der Waals Molecular Volume 470.70

Topological Polar Surface Area 79.54

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 5

logP 6.32

Molar Refractivity 127.37

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Created at

13th Aug 2026

Updated at