Structure Database (LMSD)

Common Name
LacCer(d18:1/16:0)
Systematic Name
N-(hexadecanoyl)-1-β-lactosyl-sphing-4-enine
Synonyms
LM ID
LMSP0501AB03
Formula
C46H87NO13
Exact Mass
Calculate m/z
861.617744
Sum Composition
Hex2Cer 34:1;O2
Abbrev Chains
LacCer 18:1;O2/16:0
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Simple Glc series [SP0501]

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
Pubmed ID: 20671299

String Representations

InChiKey (Click to copy)
HLIJNIKSBCIDGO-QKLMXXKVSA-N
InChi (Click to copy)
InChI=1S/C46H87NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(50)34(47-38(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-57-45-43(56)41(54)44(37(32-49)59-45)60-46-42(55)40(53)39(52)36(31-48)58-46/h27,29,34-37,39-46,48-50,52-56H,3-26,28,30-33H2,1-2H3,(H,47,51)/b29-27+/t34-,35+,36+,37+,39-,40-,41+,42+,43+,44+,45+,46-/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

CHEBI ID
84758
PubChem CID
53477895
SwissLipids ID
SLM:000395343

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 2
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 899.63
Topological Polar Surface Area 232.00
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 14
logP 9.50
Molar Refractivity 238.43

Admin

Created at
-
Updated at
27th Jul 2021