Structure Database (LMSD)

Common Name
1-O-(alpha-D-galactopyranosyl)-N-tetracosanyl-2-aminononane-1,3,4-triol
Systematic Name
N-[(2S,3S,4R)-1-(α-D-galactopyranosyloxy)-3,4-dihydroxynonan-2-yl]tetracosanamide
Synonyms
  • (2S,3S,4R)-1-O-(alpha-D-galactopyranosyl)-N-tetracosanyl-2-aminononane-1,3,4-triol
  • Galalpha-Cer(t9:0/24:0)
  • OCH
  • OCH (PBS 20)
LM ID
LMFA13010062
Formula
C39H77NO9
Exact Mass
Calculate m/z
703.559834
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty acyl glycosides [FA13]
Fatty acyl glycosides of mono- and disaccharides [FA1301]

String Representations

InChiKey (Click to copy)
MPKIDHIOYNMFES-CLTBVUQJSA-N
InChi (Click to copy)
InChI=1S/C39H77NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-34(43)40-31(35(44)32(42)27-25-6-4-2)30-48-39-38(47)37(46)36(45)33(29-41)49-39/h31-33,35-39,41-42,44-47H,3-30H2,1-2H3,(H,40,43)/t31-,32+,33+,35-,36-,37-,38+,39-/m0/s1
SMILES (Click to copy)
O(C[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)[C@H](O)CCCCC)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

Other Databases

CHEBI ID
495150
PubChem CID
2826714
PDB ID
FEE

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 1
Aromatic Rings 0
Rotatable Bonds 33
Van der Waals Molecular Volume 758.37
Topological Polar Surface Area 171.01
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 9
logP 9.05
Molar Refractivity 200.13

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Updated at
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