Structure Database (LMSD)

Systematic Name
GalNAcβ1-3Galα1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0506AK02
Formula
Exact Mass
Calculate m/z
1619.913442
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
POHTZEAMWRVSHU-VXVVOGQXSA-N
InChi (Click to copy)
InChI=1S/C76H137N3O33/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(88)79-44(45(87)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-101-73-64(98)62(96)68(50(39-84)107-73)110-76-66(100)70(112-75-65(99)69(57(91)48(37-82)105-75)111-72-53(77-42(3)85)59(93)55(89)46(35-80)103-72)58(92)51(108-76)41-102-71-54(78-43(4)86)60(94)67(49(38-83)106-71)109-74-63(97)61(95)56(90)47(36-81)104-74/h31,33,44-51,53-76,80-84,87,89-100H,5-30,32,34-41H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b33-31+/t44-,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-/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](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 112
Rings 6
Aromatic Rings 0
Rotatable Bonds 52
Van der Waals Molecular Volume 1561.71
Topological Polar Surface Area 574.62
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 33
logP 8.73
Molar Refractivity 413.60

Admin

Created at
-
Updated at
26th Jul 2021