Structure Database (LMSD)

Systematic Name
Fucα2-3Galβ1-3GalNAcβ1-4Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0502BM05
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1646.985878
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)
WFUKWYAIEKGDRO-MDAMYSIMSA-N
InChi (Click to copy)
InChI=1S/C80H146N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(90)82-49(50(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-103-77-65(98)62(95)70(53(43-85)107-77)112-79-67(100)64(97)71(55(45-87)109-79)113-78-66(99)63(96)69(54(44-86)108-78)111-76-57(81-48(4)88)72(59(92)51(41-83)105-76)114-80-68(101)73(60(93)52(42-84)106-80)110-74-61(94)58(91)47(3)104-75(74)102/h37,39,47,49-55,57-80,83-87,89,91-102H,5-36,38,40-46H2,1-4H3,(H,81,88)(H,82,90)/b39-37+/t47-,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-/m0/s1
SMILES (Click to copy)
O(C[C@]([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@@](O)([H])/C=C/CCCCCCCCCCCCC)[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](O[C@H]4[C@@H]([C@@H](O[C@H]5[C@H](O)[C@@H](O[C@@H]6[C@H](O)O[C@@H](C)[C@@H](O)[C@H]6O)[C@@H](O)[C@@H](CO)O5)[C@@H](O)[C@@H](CO)O4)NC(=O)C)[C@@H](CO)O3)[C@@H](CO)O2)[C@@H](CO)O1

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 114
Rings 6
Aromatic Rings 0
Rotatable Bonds 56
Van der Waals Molecular Volume 1613.76
Topological Polar Surface Area 545.52
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 34
logP 11.67
Molar Refractivity 427.80

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Created at
-
Updated at
4th Aug 2021