Structure Database (LMSD)
Common Name
1-O-cerotoyl-Cer(d18:1/16:0)
Systematic Name
1-O-hexacosanoyl-N-(hexadecanoyl)-sphing-4-enine
Synonyms
- Cer[1-O-ENS]
- Cer(26:0
- d18:1/16:0)
LM ID
LMSP02040008
Formula
Exact Mass
Calculate m/z
915.898259
Sum Composition
Abbrev Chains
1-O-cerotoyl-Cer 18:1;O2/16:0
Status
Active
3D model of 1-O-cerotoyl-Cer(d18:1/16:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
KODPADUETNKEPW-BSUXNWSHSA-N
InChi (Click to copy)
InChI=1S/C60H117NO4/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-37-40-43-46-49-52-55-60(64)65-56-57(58(62)53-50-47-44-41-38-35-23-20-17-14-11-8-5-2)61-59(63)54-51-48-45-42-39-36-24-21-18-15-12-9-6-3/h50,53,57-58,62H,4-49,51-52,54-56H2,1-3H3,(H,61,63)/b53-50+/t57-,58+/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(NC(CCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
65
Rings
0
Aromatic Rings
0
Rotatable Bonds
56
Van der Waals Molecular Volume
1084.80
Topological Polar Surface Area
75.63
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
20.35
Molar Refractivity
287.42
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Created at
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Updated at
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