Structure Database (LMSD)

Systematic Name
NeuAcα2-6Galβ1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601GL01
Formula
Exact Mass
Calculate m/z
1679.898187
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
VTRIWYWVERXLFT-NTLOFVEOSA-N
InChi (Click to copy)
InChI=1S/C77H137N3O36/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(88)43(80-52(91)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-105-72-63(100)61(98)66(50(38-85)110-72)112-74-65(102)70(59(96)49(37-84)108-74)115-75-64(101)69(58(95)48(36-83)109-75)114-71-54(79-42(4)87)67(57(94)47(35-82)107-71)113-73-62(99)60(97)56(93)51(111-73)40-106-77(76(103)104)33-45(89)53(78-41(3)86)68(116-77)55(92)46(90)34-81/h29,31,43-51,53-75,81-85,88-90,92-102H,5-28,30,32-40H2,1-4H3,(H,78,86)(H,79,87)(H,80,91)(H,103,104)/b31-29+/t43-,44+,45-,46+,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69-,70-,71-,72+,73-,74-,75+,77+/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](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@]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](O)[C@H](O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 116
Rings 6
Aromatic Rings 0
Rotatable Bonds 53
Van der Waals Molecular Volume 1602.74
Topological Polar Surface Area 632.15
Hydrogen Bond Donors 23
Hydrogen Bond Acceptors 36
logP 7.45
Molar Refractivity 422.08

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Created at
-
Updated at
26th Jul 2021