Structure Database (LMSD)

Common Name
Gb3(d18:1/16:0)
Systematic Name
Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0502AA01
Formula
Exact Mass
Calculate m/z
1023.670569
Sum Composition
Status
Active (generated by computational methods)

Classification

Reactions

Filter by species:
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)
MGOOTGNGBOPVIV-VVNLPLDBSA-N
InChi (Click to copy)
InChI=1S/C52H97NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(57)35(53-40(58)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-66-50-46(64)43(61)48(38(32-55)68-50)71-52-47(65)44(62)49(39(33-56)69-52)70-51-45(63)42(60)41(59)37(31-54)67-51/h27,29,35-39,41-52,54-57,59-65H,3-26,28,30-34H2,1-2H3,(H,53,58)/b29-27+/t35-,36+,37+,38+,39+,41-,42-,43+,44+,45+,46+,47+,48+,49-,50+,51+,52-/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]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

CHEBI ID
PubChem CID
SwissLipids ID

Calculated Physicochemical Properties

Heavy Atoms 71
Rings 3
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 1035.02
Topological Polar Surface Area 313.22
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 9.04
Molar Refractivity 274.12

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Created at
-
Updated at
26th Jul 2021