Structure Database (LMSD)

Common Name
Isoglobotriglycosylceramide(d18:1/18:0)
Systematic Name
Galα1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0506AQ02
Formula
Exact Mass
Calculate m/z
1051.701869
Status
Active (generated by computational methods)

Classification

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)
SBJWPDBWSODSFG-VYPIXBCDSA-N
InChi (Click to copy)
InChI=1S/C54H101NO18/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(60)55-37(38(59)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-68-52-48(66)46(64)50(41(35-58)71-52)72-54-49(67)51(44(62)40(34-57)70-54)73-53-47(65)45(63)43(61)39(33-56)69-53/h29,31,37-41,43-54,56-59,61-67H,3-28,30,32-36H2,1-2H3,(H,55,60)/b31-29+/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]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 73
Rings 3
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 1069.62
Topological Polar Surface Area 313.22
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 9.82
Molar Refractivity 283.35

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Created at
-
Updated at
26th Jul 2021