Structure Database (LMSD)

Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0506BB03
Formula
Exact Mass
Calculate m/z
1590.923278
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
SSKJLKIQAWJFSD-BXQNHMLHSA-N
InChi (Click to copy)
InChI=1S/C76H138N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(86)78-45(46(85)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-99-72-63(96)61(94)66(51(41-83)105-72)106-74-65(98)69(58(91)50(40-82)102-74)109-75-64(97)68(57(90)49(39-81)103-75)108-71-53(77-44(4)84)67(56(89)48(38-80)101-71)107-76-70(60(93)55(88)47(37-79)104-76)110-73-62(95)59(92)54(87)43(3)100-73/h33,35,43,45-51,53-76,79-83,85,87-98H,5-32,34,36-42H2,1-4H3,(H,77,84)(H,78,86)/b35-33+/t43-,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-,76+/m1/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@H](O)[C@H](O)[C@H]5O[C@H]5O[C@H](C)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 110
Rings 6
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1544.56
Topological Polar Surface Area 545.52
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 32
logP 10.11
Molar Refractivity 409.33

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Created at
-
Updated at
26th Jul 2021