Structure Database (LMSD)

Systematic Name
Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0505EJ03
Formula
Exact Mass
Calculate m/z
1647.944742
Sum Composition
Status
Computationally Generated

Classification

String Representations

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