Structure Database (LMSD)
Common Name
1-O-carboceroyl-Cer(d18:1/18:0)
Systematic Name
1-O-octacosanoyl-N-(octadecanoyl)-sphing-4-enine
Synonyms
- Cer[1-O-ENS]
- Cer(28:0
- d18:1/18:0)
LM ID
LMSP02040018
Formula
Exact Mass
Calculate m/z
971.960859
Sum Composition
Abbrev Chains
1-O-carboceroyl-Cer 18:1;O2/18:0
Status
Active
3D model of 1-O-carboceroyl-Cer(d18:1/18:0)
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)
ANSOQDPDIBBVBZ-AXCWPUMYSA-N
InChi (Click to copy)
InChI=1S/C64H125NO4/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-38-41-44-47-50-53-56-59-64(68)69-60-61(62(66)57-54-51-48-45-42-39-24-21-18-15-12-9-6-3)65-63(67)58-55-52-49-46-43-40-37-26-23-20-17-14-11-8-5-2/h54,57,61-62,66H,4-53,55-56,58-60H2,1-3H3,(H,65,67)/b57-54+/t61-,62+/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
69
Rings
0
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1154.00
Topological Polar Surface Area
75.63
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
21.91
Molar Refractivity
305.89
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Created at
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Updated at
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