Structure Database (LMSD)

Common Name
Fuc-GM1(d18:1/20:0)
Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601BD03
Formula
C81H145N3O35
Exact Mass
Calculate m/z
1719.965872
Sum Composition
Hex(3)-HexNAc-Fuc-NeuAc-Cer 38:1;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
IPANZUOZVFVBDD-IIQHQISDSA-N
InChi (Click to copy)
InChI=1S/C81H145N3O35/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(95)84-48(49(92)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-108-76-67(104)65(102)69(54(42-88)112-76)114-78-68(105)73(119-81(80(106)107)38-50(93)57(82-46(4)90)72(118-81)60(97)51(94)39-85)70(55(43-89)113-78)115-75-58(83-47(5)91)71(62(99)53(41-87)110-75)116-79-74(64(101)61(98)52(40-86)111-79)117-77-66(103)63(100)59(96)45(3)109-77/h34,36,45,48-55,57-79,85-89,92-94,96-105H,6-33,35,37-44H2,1-5H3,(H,82,90)(H,83,91)(H,84,95)(H,106,107)/b36-34+/t45-,48+,49-,50+,51-,52-,53-,54-,55-,57-,58-,59-,60-,61+,62+,63-,64+,65-,66+,67-,68-,69-,70+,71-,72-,73-,74-,75+,76-,77-,78+,79+,81+/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)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID
44262198

Calculated Physicochemical Properties

Heavy Atoms 119
Rings 6
Aromatic Rings 0
Rotatable Bonds 56
Van der Waals Molecular Volume 1663.15
Topological Polar Surface Area 611.92
Hydrogen Bond Donors 22
Hydrogen Bond Acceptors 35
logP 9.75
Molar Refractivity 438.64

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Created at
-
Updated at
26th Jul 2021