Structure Database (LMSD)

Systematic Name
Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0502AM08
Formula
C74H135NO28
Exact Mass
Calculate m/z
1485.917069
Sum Composition
Hex(5)-Cer 44:2;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]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]

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.
Click on an edge to display the reaction(s).
Reactions graph legend

String Representations

InChiKey (Click to copy)
INJXPWGEWJMOAX-VZBJGLCMSA-N
InChi (Click to copy)
InChI=1S/C74H135NO28/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-54(82)75-47(48(81)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)46-94-70-62(90)59(87)66(52(44-79)98-70)100-72-63(91)60(88)67(53(45-80)99-72)101-73-64(92)69(57(85)50(42-77)96-73)103-74-65(93)68(56(84)51(43-78)97-74)102-71-61(89)58(86)55(83)49(41-76)95-71/h17-18,37,39,47-53,55-74,76-81,83-93H,3-16,19-36,38,40-46H2,1-2H3,(H,75,82)/b18-17-,39-37+/t47-,48+,49+,50+,51+,52+,53+,55-,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67-,68-,69-,70+,71+,72-,73+,74+/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]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260267

Calculated Physicochemical Properties

Heavy Atoms 103
Rings 5
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1476.16
Topological Polar Surface Area 475.66
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 28
logP 11.80
Molar Refractivity 391.56

Admin

Created at
-
Updated at
26th Jul 2021