Structure Database (LMSD)

Common Name
Cer(t18:1(11E)/16:0(2OH))
Systematic Name
N-(2-hydroxy-hexadecanoyl)-4R-hydroxy-11E-sphingenine
Synonyms
LM ID
LMSP02030080
Status
Active
Exact Mass
Calculate m/z
569.501924
Formula
C34H67NO5
Abbrev
Cer 34:1;O4
Abbrev Chains
Cer 18:1;O3/16:0;O
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

Classification

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

String Representations

InChiKey (Click to copy)
ASDQDZPVGNOOMN-RJJXYQHISA-N
InChi (Click to copy)
InChI=1S/C34H67NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31(37)33(39)30(29-36)35-34(40)32(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,30-33,36-39H,3-12,14,16-29H2,1-2H3,(H,35,40)/b15-13+/t30-,31+,32?,33-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCC/C=C/CCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lannea schimperi (#1899192)
Magnoliopsida (#3398)
A new ceramide from the leaves of Lannea schimperi (Hochst. ex A.Rich.) Engl.,
Nat Prod Res, 2020
Pubmed ID: 32627596

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 646.43
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 8.93
Molar Refractivity 170.87

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Created at
7th Jul 2020
Updated at
7th Jul 2020