Structure Database (LMSD)

Systematic Name
Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0506AN05
Formula
C74H136N2O28
Exact Mass
Calculate m/z
1500.927968
Sum Composition
Hex(4)-HexNAc-Cer 42:1;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]
Galalpha1-3Galbeta1-4Glc- (Isoglobo series) [SP0506]

String Representations

InChiKey (Click to copy)
GUYDZDHGZNECJE-YJFNJBNRSA-N
InChi (Click to copy)
InChI=1S/C74H136N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(83)76-47(48(82)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-95-71-65(93)62(90)68(52(43-80)100-71)103-74-66(94)69(104-73-64(92)61(89)57(85)50(41-78)98-73)58(86)53(101-74)45-96-70-55(75-46(3)81)59(87)67(51(42-79)99-70)102-72-63(91)60(88)56(84)49(40-77)97-72/h36,38,47-53,55-74,77-80,82,84-94H,4-35,37,39-45H2,1-3H3,(H,75,81)(H,76,83)/b38-36+/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44261920

Calculated Physicochemical Properties

Heavy Atoms 104
Rings 5
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1487.16
Topological Polar Surface Area 484.53
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 28
logP 11.39
Molar Refractivity 394.02

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Created at
-
Updated at
26th Jul 2021