Structure Database (LMSD)

Common Name
Calicogorgin A
Systematic Name
N-[(2S)-13-(3,4-dimethyl-5-propylfuran-2-yl)-1-hydroxy-3-oxotridecan-2-yl]acetamide
Synonyms
LM ID
LMSP01080018
Formula
C24H41NO4
Exact Mass
Calculate m/z
407.303559
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum
View studies deposited in Metabolomics Workbench in which this molecule has been identified

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Sphingoid bases [SP01]
Sphingoid base analogs [SP0108]

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

String Representations

InChiKey (Click to copy)
YPJUZEMVAYYXAV-NRFANRHFSA-N
InChi (Click to copy)
InChI=1S/C24H41NO4/c1-5-14-23-18(2)19(3)24(29-23)16-13-11-9-7-6-8-10-12-15-22(28)21(17-26)25-20(4)27/h21,26H,5-17H2,1-4H3,(H,25,27)/t21-/m0/s1
SMILES (Click to copy)
C(CC)C1=C(C)C(C)=C(CCCCCCCCCCC(=O)[C@@H](NC(C)=O)CO)O1

Other Databases

PubChem CID
10431543

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 1
Aromatic Rings 1
Rotatable Bonds 16
Van der Waals Molecular Volume 436.10
Topological Polar Surface Area 79.54
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 5.54
Molar Refractivity 118.13

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Created at
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Updated at
13th Aug 2026