Structure Database (LMSD)

Systematic Name
Galα1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0505BL01
Formula
Exact Mass
Calculate m/z
1753.934967
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
CXECKFIYHRHOPP-DYEZNSRLSA-N
InChi (Click to copy)
InChI=1S/C80H143N3O38/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(93)43(83-52(94)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)40-108-76-64(104)62(102)70(51(39-90)115-76)118-80-66(106)72(57(97)47(35-86)112-80)120-75-53(81-41(3)91)59(99)68(49(37-88)113-75)116-78-65(105)71(56(96)46(34-85)110-78)119-74-54(82-42(4)92)60(100)69(50(38-89)114-74)117-79-67(107)73(58(98)48(36-87)111-79)121-77-63(103)61(101)55(95)45(33-84)109-77/h29,31,43-51,53-80,84-90,93,95-107H,5-28,30,32-40H2,1-4H3,(H,81,91)(H,82,92)(H,83,94)/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-,76+,77+,78-,79-,80-/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]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[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 121
Rings 7
Aromatic Rings 0
Rotatable Bonds 53
Van der Waals Molecular Volume 1662.50
Topological Polar Surface Area 655.84
Hydrogen Bond Donors 24
Hydrogen Bond Acceptors 38
logP 7.49
Molar Refractivity 440.05

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Created at
-
Updated at
26th Jul 2021