Structure Database (LMSD)

Systematic Name
Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0502AM05
Formula
C72H133NO28
Exact Mass
Calculate m/z
1459.901419
Sum Composition
Hex(5)-Cer 42:1;O2
Status
Computationally Generated
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

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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)
PNVDIMVVWUCYKL-ANYRVFSBSA-N
InChi (Click to copy)
InChI=1S/C72H133NO28/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-52(80)73-45(46(79)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)44-92-68-60(88)57(85)64(50(42-77)96-68)98-70-61(89)58(86)65(51(43-78)97-70)99-71-62(90)67(55(83)48(40-75)94-71)101-72-63(91)66(54(82)49(41-76)95-72)100-69-59(87)56(84)53(81)47(39-74)93-69/h35,37,45-51,53-72,74-79,81-91H,3-34,36,38-44H2,1-2H3,(H,73,80)/b37-35+/t45-,46+,47+,48+,49+,50+,51+,53-,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65-,66-,67-,68+,69+,70-,71+,72+/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260264

Calculated Physicochemical Properties

Heavy Atoms 101
Rings 5
Aromatic Rings 0
Rotatable Bonds 53
Van der Waals Molecular Volume 1444.20
Topological Polar Surface Area 475.66
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 28
logP 11.25
Molar Refractivity 382.42

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Created at
-
Updated at
26th Jul 2021