Structure Database (LMSD)

Common Name
1-O-behenoyl-Cer(d18:1/16:0)
Systematic Name
1-O-docosanoyl-N-(hexadecanoyl)-sphing-4-enine
Synonyms
  • Cer[1-O-ENS]
  • Cer(22:0
  • d18:1/16:0)
LM ID
LMSP02040006
Formula
C56H109NO4
Exact Mass
Calculate m/z
859.835659
Sum Composition
ACer 56:1;O2
Abbrev Chains
1-O-behenoyl-Cer 18:1;O2/16:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
Acylceramides [SP0204]

String Representations

InChiKey (Click to copy)
BBDZKBROSABUCR-BDDUEVIGSA-N
InChi (Click to copy)
InChI=1S/C56H109NO4/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-36-39-42-45-48-51-56(60)61-52-53(54(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2)57-55(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3/h46,49,53-54,58H,4-45,47-48,50-52H2,1-3H3,(H,57,59)/b49-46+/t53-,54+/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
118701787

Calculated Physicochemical Properties

Heavy Atoms 61
Rings 0
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1015.60
Topological Polar Surface Area 75.63
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 18.79
Molar Refractivity 268.95

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Updated at
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