Structure Database (LMSD)

Common Name
Oceanin
Systematic Name
(2R,3R,26R,27S)-2,27-diamino-3,26,28-trihydroxyoctacosan-11-one
Synonyms
LM ID
LMSP01080038
Formula
C28H58N2O4
Exact Mass
Calculate m/z
486.439658
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
UPVBMGUHAOGASW-KCPYNUOSSA-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-/m1/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
42608367

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 4
logP 6.57
Molar Refractivity 145.23

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Created at
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Updated at
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