Structure Database (LMSD)
Common Name
Calyxinin
Systematic Name
(2S,3S,26R,27S)-2,27-diamino-3,26,28-trihydroxyoctacosan-11-one
Synonyms
3D model of Calyxinin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
Tetrahedron, 2001
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
Other Databases
PubChem CID
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