Structure Database (LMSD)

Common Name
Fuc-GD1b(d18:1/24:1(15Z))
Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601BI07
Formula
Exact Mass
Calculate m/z
2065.108241
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
JIFRXALPJMVPQE-BXQXIXJTSA-N
InChi (Click to copy)
InChI=1S/C96H168N4O43/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(114)100-56(57(110)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-130-89-79(124)77(122)81(64(49-105)134-89)136-91-80(125)86(143-96(94(128)129)44-59(112)68(98-54(5)108)85(142-96)74(119)63(48-104)140-95(93(126)127)43-58(111)67(97-53(4)107)84(141-95)71(116)60(113)45-101)82(65(50-106)135-91)137-88-69(99-55(6)109)83(73(118)62(47-103)132-88)138-92-87(76(121)72(117)61(46-102)133-92)139-90-78(123)75(120)70(115)52(3)131-90/h21-22,39,41,52,56-65,67-92,101-106,110-113,115-125H,7-20,23-38,40,42-51H2,1-6H3,(H,97,107)(H,98,108)(H,99,109)(H,100,114)(H,126,127)(H,128,129)/b22-21-,41-39+/t52-,56-,57+,58-,59-,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71+,72-,73-,74+,75+,76-,77+,78-,79+,80+,81+,82-,83+,84+,85+,86+,87+,88-,89+,90+,91-,92-,95+,96-/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]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O4)[C@@H](O)[C@@H](O)[C@@H](CO)O3)O)CO)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 143
Rings 7
Aromatic Rings 0
Rotatable Bonds 66
Van der Waals Molecular Volume 1983.69
Topological Polar Surface Area 759.54
Hydrogen Bond Donors 27
Hydrogen Bond Acceptors 47
logP 10.26
Molar Refractivity 522.01

Admin

Created at
-
Updated at
26th Aug 2021