Structure Database (LMSD)

H OH O H OH N H OH
Common Name
Cer(t18:0/16:0)
Systematic Name
N-(hexadecanoyl)-4R-hydroxysphinganine
Synonyms
  • N-(hexadecanoyl)-phytoceramide
  • N-(palmitoyl)-phytoceramide
  • Cer[NP]
LM ID
LMSP02030001
Formula
C34H69NO4
Exact Mass
Calculate m/z
555.522659
Sum Composition
Cer 34:0;O3
Abbrev Chains
Cer 18:0;O3/16:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry
Predict MS/MS spectrum ([M-H]-)

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]

String Representations

InChiKey (Click to copy)
IVBULNXGVIHEKN-MVIDNBQJSA-N
InChi (Click to copy)
InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)/t31-,32+,34-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCC)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

References

Other Databases

HMDB ID
HMDB10697
CHEBI ID
65107
PubChem CID
10506988
SwissLipids ID
SLM:000000553
Cayman ID
22826

Calculated Physicochemical Properties

Heavy Atoms 39
Rings 0
Aromatic Rings 0
Rotatable Bonds 31
Van der Waals Molecular Volume 640.28
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 9.90
Molar Refractivity 169.06

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Created at
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Updated at
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