Structure Database (LMSD)
Common Name
1-O-pentacosanoyl-Cer(d18:1/16:0)
Systematic Name
1-O-pentacosanoyl-N-(hexadecanoyl)-sphing-4-enine
Synonyms
- Cer[1-O-ENS]
- Cer(25:0
- d18:1/16:0)
LM ID
LMSP02040009
Formula
Exact Mass
Calculate m/z
901.882609
Sum Composition
Abbrev Chains
1-O-carboceroyl-Cer 18:1;O2/16:0
Status
Active
3D model of 1-O-pentacosanoyl-Cer(d18:1/16:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
String Representations
InChiKey (Click to copy)
AEYFXYBGTQYCMA-QKCALIRDSA-N
InChi (Click to copy)
InChI=1S/C59H115NO4/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-36-39-42-45-48-51-54-59(63)64-55-56(57(61)52-49-46-43-40-37-34-23-20-17-14-11-8-5-2)60-58(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3/h49,52,56-57,61H,4-48,50-51,53-55H2,1-3H3,(H,60,62)/b52-49+/t56-,57+/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
64
Rings
0
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1067.50
Topological Polar Surface Area
75.63
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
19.96
Molar Refractivity
282.81
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Created at
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Updated at
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