Structure Database (LMSD)

Common Name
Cer(d16:2(4E,6E)/22:1(13Z)(2OH))
Systematic Name
N-(2-hydroxy-13Z-docosenoyl)-4E,6E-hexadecasphingadienine
Synonyms
  • Cer[AS]
LM ID
LMSP02010092
Formula
C38H71NO4
Exact Mass
Calculate m/z
605.538309
Sum Composition
Cer 38:3;O3
Abbrev Chains
Cer 16:2;O2/22:1;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acylsphingosines (ceramides) [SP0201]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Drosophila melanogaster (#7227)
Insecta (#50557)
Biochemical membrane lipidomics during Drosophila development.,
Dev Cell, 2013
Pubmed ID: 23260625

String Representations

InChiKey (Click to copy)
NABQFRSEPFCNMQ-YETABHKWSA-N
InChi (Click to copy)
InChI=1S/C38H71NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-37(42)38(43)39-35(34-40)36(41)32-30-28-26-24-22-14-12-10-8-6-4-2/h16-17,26,28,30,32,35-37,40-42H,3-15,18-25,27,29,31,33-34H2,1-2H3,(H,39,43)/b17-16-,28-26+,32-30+/t35-,36+,37?/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/C=C/CCCCCCCCC

Other Databases

CHEBI ID
187305
PubChem CID
70698979

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 32
Van der Waals Molecular Volume 701.56
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 10.79
Molar Refractivity 187.25

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Updated at
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