Structure Database (LMSD)

Systematic Name
NeuGcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601AF07
Formula
C85H151N3O37
Exact Mass
Calculate m/z
1806.002652
Sum Composition
Hex(4)-HexNAc-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)
PFFLLVFZJGBAPZ-GZXQAPASSA-N
InChi (Click to copy)
InChI=1S/C85H151N3O37/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-59(100)87-50(51(97)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)48-114-80-69(108)67(106)73(57(45-93)118-80)120-81-70(109)68(107)74(58(46-94)119-81)121-82-71(110)77(65(104)55(43-91)116-82)123-79-62(86-49(3)96)75(64(103)54(42-90)115-79)122-83-72(111)78(66(105)56(44-92)117-83)125-85(84(112)113)40-52(98)61(88-60(101)47-95)76(124-85)63(102)53(99)41-89/h18-19,36,38,50-58,61-83,89-95,97-99,102-111H,4-17,20-35,37,39-48H2,1-3H3,(H,86,96)(H,87,100)(H,88,101)(H,112,113)/b19-18-,38-36+/t50-,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-/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@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](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
44262010

Calculated Physicochemical Properties

Heavy Atoms 125
Rings 6
Aromatic Rings 0
Rotatable Bonds 61
Van der Waals Molecular Volume 1747.29
Topological Polar Surface Area 652.38
Hydrogen Bond Donors 24
Hydrogen Bond Acceptors 37
logP 9.60
Molar Refractivity 460.82

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Created at
-
Updated at
26th Jul 2021