Structure Database (LMSD)

Common Name
Calyxinin
Systematic Name
(2S,3S,26R,27S)-2,27-diamino-3,26,28-trihydroxyoctacosan-11-one
Synonyms
LM ID
LMSP01080037
Status
Active
Exact Mass
Calculate m/z
486.439658
Formula
C28H58N2O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
UPVBMGUHAOGASW-KZZMTEEBSA-N
InChi (Click to copy)
InChI=1S/C28H58N2O4/c1-24(29)27(33)21-17-14-10-12-16-20-25(32)19-15-11-8-6-4-2-3-5-7-9-13-18-22-28(34)26(30)23-31/h24,26-28,31,33-34H,2-23,29-30H2,1H3/t24-,26-,27-,28+/m0/s1
SMILES (Click to copy)
C([C@H](N)[C@H](O)CCCCCCCCCCCCCCC(=O)CCCCCCC[C@H](O)[C@@H](N)C)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Calyx (#2622159)
Demospongiae (#6042)
Structure and stereochemistry of a novel bioactive sphingolipid from a Calyx sp.,
Tetrahedron, 2001

Other Databases

PubChem CID
42608366

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 0
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 547.48
Topological Polar Surface Area 129.80
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 6.57
Molar Refractivity 145.23

Admin

Created at
-
Updated at
11th Jul 2021