Structure Database (LMSD)

Common Name
Cer(d18:1/24:1(15Z))-d7
Systematic Name
N-(4Z-tetracosenoyl)-sphing-4-enine-16,16,17,17,18,18,18-d7
Synonyms
  • N-nervonoyl-D-erythro-sphingosine-d7
LM ID
LMSP02010229
Formula
Exact Mass
Calculate m/z
654.665582
Status
Curated

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Synthetic deuterated standard

String Representations

InChiKey (Click to copy)
VJSBNBBOSZJDKB-PVDQZAGSSA-N
InChi (Click to copy)
InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17-,37-35+/t40-,41+/m0/s1/i2D3,4D2,6D2
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 46
Rings
Aromatic Rings
Rotatable Bonds 37
Van der Waals Molecular Volume 764.61
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 13.32
Molar Refractivity 203.91

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Created at
25th Mar 2025
Updated at
25th Mar 2025