Structure Database (LMSD)

Systematic Name
GalNAcα1-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0502BE03
Formula
Exact Mass
Calculate m/z
1647.944742
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
ZUWQQHBVPWMROS-OIHTUNOBSA-N
InChi (Click to copy)
InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(91)81-46(47(90)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-103-75-64(99)62(97)68(52(41-86)108-75)110-76-65(100)63(98)69(53(42-87)109-76)111-77-66(101)72(60(95)50(39-84)106-77)114-74-56(80-45(4)89)70(58(93)49(38-83)105-74)112-78-67(102)71(59(94)51(40-85)107-78)113-73-55(79-44(3)88)61(96)57(92)48(37-82)104-73/h33,35,46-53,55-78,82-87,90,92-102H,5-32,34,36-43H2,1-4H3,(H,79,88)(H,80,89)(H,81,91)/b35-33+/t46-,47+,48+,49+,50+,51+,52+,53+,55+,56+,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69-,70+,71-,72-,73+,74-,75+,76-,77+,78-/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@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(=O)C)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 114
Rings 6
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1596.31
Topological Polar Surface Area 574.62
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 33
logP 9.51
Molar Refractivity 422.83

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Created at
-
Updated at
26th Jul 2021