Structure Database (LMSD)

Systematic Name
Galα1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0506BF05
Formula
Exact Mass
Calculate m/z
1338.875143
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
QJQWWFJZFNGPNY-CGXXTGKESA-N
InChi (Click to copy)
InChI=1S/C68H126N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(77)70-46(47(76)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-86-66-60(84)58(82)62(50(42-73)89-66)91-68-61(85)64(93-67-59(83)57(81)55(79)49(41-72)88-67)63(51(43-74)90-68)92-65-53(69-45(3)75)56(80)54(78)48(40-71)87-65/h36,38,46-51,53-68,71-74,76,78-85H,4-35,37,39-44H2,1-3H3,(H,69,75)(H,70,77)/b38-36+/t46-,47+,48+,49+,50+,51+,53+,54-,55-,56+,57-,58+,59+,60+,61+,62+,63-,64+,65-,66+,67+,68-/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]3NC(=O)C)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 93
Rings 4
Aromatic Rings 0
Rotatable Bonds 51
Van der Waals Molecular Volume 1351.77
Topological Polar Surface Area 403.31
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 23
logP 11.85
Molar Refractivity 358.33

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Created at
-
Updated at
26th Jul 2021