Structure Database (LMSD)

Common Name
Lc3Cer(d18:1/16:0)
Systematic Name
GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0504AA01
Formula
C54H100N2O18
Exact Mass
Calculate m/z
1064.697118
Sum Composition
Hex(2)-HexNAc-Cer 34:1;O2
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]
Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504]

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

String Representations

InChiKey (Click to copy)
FZMHXGJFJAGPOM-FFMPBLCFSA-N
InChi (Click to copy)
InChI=1S/C54H100N2O18/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(61)37(56-42(62)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-69-53-48(67)47(66)50(41(34-59)72-53)73-54-49(68)51(45(64)40(33-58)71-54)74-52-43(55-36(3)60)46(65)44(63)39(32-57)70-52/h28,30,37-41,43-54,57-59,61,63-68H,4-27,29,31-35H2,1-3H3,(H,55,60)(H,56,62)/b30-28+/t37-,38+,39+,40+,41+,43+,44+,45-,46+,47+,48+,49+,50+,51-,52-,53+,54-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

CHEBI ID
142985
PubChem CID
44260612

Calculated Physicochemical Properties

Heavy Atoms 74
Rings 3
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 1077.98
Topological Polar Surface Area 322.09
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 9.19
Molar Refractivity 285.72

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Created at
-
Updated at
26th Jul 2021