Structure Database (LMSD)

Systematic Name
Fucα2-3(Galβ1-4)GlcNAcβ1-6GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0502BI07
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1848.049602
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
GQDMUBXNHDCWHL-BOTJIRPZSA-N
InChi (Click to copy)
InChI=1S/C88H157N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(100)91-52(53(99)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)47-115-85-73(111)70(108)76(56(44-94)121-85)125-87-74(112)71(109)77(57(45-95)122-87)126-88-75(113)80(66(104)55(43-93)119-88)128-84-61(89-50(4)97)67(105)65(103)59(123-84)48-116-83-62(90-51(5)98)79(124-81-69(107)63(101)49(3)117-82(81)114)78(58(46-96)120-83)127-86-72(110)68(106)64(102)54(42-92)118-86/h20-21,38,40,49,52-59,61-88,92-96,99,101-114H,6-19,22-37,39,41-48H2,1-5H3,(H,89,97)(H,90,98)(H,91,100)/b21-20-,40-38+/t49-,52-,53+,54+,55+,56+,57+,58+,59+,61+,62+,63+,64-,65-,66-,67+,68-,69+,70+,71+,72+,73+,74+,75+,76+,77-,78+,79+,80-,81-,82+,83+,84-,85+,86-,87-,88+/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 128
Rings 7
Aromatic Rings 0
Rotatable Bonds 59
Van der Waals Molecular Volume 1789.47
Topological Polar Surface Area 635.61
Hydrogen Bond Donors 23
Hydrogen Bond Acceptors 40
logP 11.13
Molar Refractivity 474.99

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Created at
-
Updated at
4th Aug 2021