Structure Database (LMSD)

Common Name
Fuc-GM1(d18:1/18:0)
Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601BD02
Formula
Exact Mass
Calculate m/z
1691.934572
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
KGUMAAYFQYKEJT-NYXTWZMLSA-N
InChi (Click to copy)
InChI=1S/C79H141N3O35/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(93)82-46(47(90)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-106-74-65(102)63(100)67(52(40-86)110-74)112-76-66(103)71(117-79(78(104)105)36-48(91)55(80-44(4)88)70(116-79)58(95)49(92)37-83)68(53(41-87)111-76)113-73-56(81-45(5)89)69(60(97)51(39-85)108-73)114-77-72(62(99)59(96)50(38-84)109-77)115-75-64(101)61(98)57(94)43(3)107-75/h32,34,43,46-53,55-77,83-87,90-92,94-103H,6-31,33,35-42H2,1-5H3,(H,80,88)(H,81,89)(H,82,93)(H,104,105)/b34-32+/t43-,46+,47-,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-,75-,76+,77+,79+/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 117
Rings 6
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1628.55
Topological Polar Surface Area 611.92
Hydrogen Bond Donors 22
Hydrogen Bond Acceptors 35
logP 8.97
Molar Refractivity 429.41

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Created at
-
Updated at
26th Jul 2021