Structure Database (LMSD)

Common Name
SSEA-4 antigen(d18:1/26:0)
Systematic Name
NeuAcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601AB06
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1820.054687
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)
PCXNXMYFACPJFJ-MXUNEMIJSA-N
InChi (Click to copy)
InChI=1S/C87H157N3O36/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-62(102)90-53(54(99)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)50-115-82-71(109)69(107)75(60(48-95)119-82)121-83-72(110)70(108)76(61(49-96)120-83)122-84-73(111)79(67(105)58(46-93)117-84)124-81-64(89-52(4)98)77(66(104)57(45-92)116-81)123-85-74(112)80(68(106)59(47-94)118-85)126-87(86(113)114)43-55(100)63(88-51(3)97)78(125-87)65(103)56(101)44-91/h39,41,53-61,63-85,91-96,99-101,103-112H,5-38,40,42-50H2,1-4H3,(H,88,97)(H,89,98)(H,90,102)(H,113,114)/b41-39+/t53-,54+,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66-,67-,68-,69+,70+,71+,72+,73+,74+,75+,76-,77+,78+,79-,80-,81-,82+,83-,84+,85-,87-/m0/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]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 126
Rings 6
Aromatic Rings 0
Rotatable Bonds 63
Van der Waals Molecular Volume 1775.74
Topological Polar Surface Area 632.15
Hydrogen Bond Donors 23
Hydrogen Bond Acceptors 36
logP 11.35
Molar Refractivity 468.25

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Created at
-
Updated at
26th Jul 2021