In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0505AG03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1574.928363
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]
String Representations
InChiKey (Click to copy)
BURQVJDCTFQZMK-YYCQHPQESA-N
InChi (Click to copy)
InChI=1S/C76H138N2O31/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-52(85)78-46(47(84)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)42-98-72-64(96)61(93)66(50(40-81)104-72)105-75-65(97)69(57(89)49(39-80)101-75)108-71-53(77-45(5)83)68(107-73-62(94)58(90)54(86)43(3)99-73)67(51(41-82)103-71)106-76-70(60(92)56(88)48(38-79)102-76)109-74-63(95)59(91)55(87)44(4)100-74/h34,36,43-44,46-51,53-76,79-82,84,86-97H,6-33,35,37-42H2,1-5H3,(H,77,83)(H,78,85)/b36-34+/t43?,44?,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)
CC(=O)NC1[C@@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
109
Rings
6
Aromatic Rings
0
Rotatable Bonds
51
Van der Waals Molecular Volume
1535.77
Topological Polar Surface Area
525.29
Hydrogen Bond Donors
19
Hydrogen Bond Acceptors
31
logP
10.86
Molar Refractivity
407.43