Structure Database (LMSD)

Common Name
Lc3Cer(d18:1/18:0)
Systematic Name
GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0504AA02
Formula
C56H104N2O18
Exact Mass
Calculate m/z
1092.728418
Sum Composition
Hex(2)-HexNAc-Cer 36:1;O2
Status
Computationally Generated
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)
FPSVYYGGBZTSOO-ZZTSMZDOSA-N
InChi (Click to copy)
InChI=1S/C56H104N2O18/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(64)58-39(40(63)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-71-55-50(69)49(68)52(43(36-61)74-55)75-56-51(70)53(47(66)42(35-60)73-56)76-54-45(57-38(3)62)48(67)46(65)41(34-59)72-54/h30,32,39-43,45-56,59-61,63,65-70H,4-29,31,33-37H2,1-3H3,(H,57,62)(H,58,64)/b32-30+/t39-,40+,41+,42+,43+,45+,46+,47-,48+,49+,50+,51+,52+,53-,54-,55+,56-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260613

Calculated Physicochemical Properties

Heavy Atoms 76
Rings 3
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 1112.58
Topological Polar Surface Area 322.09
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 9.97
Molar Refractivity 294.95

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Created at
-
Updated at
26th Jul 2021