Structure Database (LMSD)

Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601CN07
Formula
C85H151N3O36
Exact Mass
Calculate m/z
1790.007737
Sum Composition
Hex(3)-HexNAc-Fuc-NeuGc-Cer 42:2;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Acidic glycosphingolipids [SP06]
Gangliosides [SP0601]

String Representations

InChiKey (Click to copy)
GRYZBAWREMRMFB-CLDVGVHKSA-N
InChi (Click to copy)
InChI=1S/C85H151N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-59(99)87-51(52(96)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)48-113-80-71(109)69(107)73(57(45-92)117-80)119-82-72(110)77(124-85(84(111)112)41-53(97)61(88-60(100)47-94)76(123-85)64(102)54(98)42-89)74(58(46-93)118-82)120-79-62(86-50(4)95)75(66(104)56(44-91)115-79)121-83-78(68(106)65(103)55(43-90)116-83)122-81-70(108)67(105)63(101)49(3)114-81/h19-20,37,39,49,51-58,61-83,89-94,96-98,101-110H,5-18,21-36,38,40-48H2,1-4H3,(H,86,95)(H,87,99)(H,88,100)(H,111,112)/b20-19-,39-37+/t49-,51+,52-,53+,54-,55-,56-,57-,58-,61-,62-,63-,64-,65+,66+,67-,68+,69-,70+,71-,72-,73-,74+,75-,76-,77-,78-,79+,80-,81-,82+,83+,85+/m1/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]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262474

Calculated Physicochemical Properties

Heavy Atoms 124
Rings 6
Aromatic Rings 0
Rotatable Bonds 60
Van der Waals Molecular Volume 1738.50
Topological Polar Surface Area 632.15
Hydrogen Bond Donors 23
Hydrogen Bond Acceptors 36
logP 10.34
Molar Refractivity 458.92

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Created at
-
Updated at
26th Jul 2021