Structure Database (LMSD)

Systematic Name
Fucα2-3(Galβ1-4)GlcNAcβ1-6GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0502BI03
Formula
Exact Mass
Calculate m/z
1794.002652
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
XRYZQZKOEBGQNC-DFAAKPSYSA-N
InChi (Click to copy)
InChI=1S/C84H151N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(96)87-48(49(95)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)43-111-81-69(107)66(104)72(52(40-90)117-81)121-83-70(108)67(105)73(53(41-91)118-83)122-84-71(109)76(62(100)51(39-89)115-84)124-80-57(85-46(4)93)63(101)61(99)55(119-80)44-112-79-58(86-47(5)94)75(120-77-65(103)59(97)45(3)113-78(77)110)74(54(42-92)116-79)123-82-68(106)64(102)60(98)50(38-88)114-82/h34,36,45,48-55,57-84,88-92,95,97-110H,6-33,35,37-44H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/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+,80-,81+,82-,83-,84+/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@H]4[C@@H]([C@@H](O)[C@@H](O)[C@@H](CO[C@H]5[C@@H]([C@@H](O[C@@H]6[C@H](O)O[C@@H](C)[C@@H](O)[C@H]6O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O6)[C@@H](CO)O5)NC(=O)C)O4)NC(C)=O)[C@@H](O)[C@@H](CO)O3)[C@@H](CO)O2)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 124
Rings 7
Aromatic Rings 0
Rotatable Bonds 56
Van der Waals Molecular Volume 1722.91
Topological Polar Surface Area 635.61
Hydrogen Bond Donors 23
Hydrogen Bond Acceptors 40
logP 9.80
Molar Refractivity 456.61

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Created at
-
Updated at
4th Aug 2021