Structure Database (LMSD)

Systematic Name
NeuAcα2-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0601FR06
Formula
Exact Mass
Calculate m/z
2550.319085
Sum Composition
Status
Active (generated by computational methods)

Classification

String Representations

InChiKey (Click to copy)
DFGUMSBSYCQBKF-ARKHRLIFSA-N
InChi (Click to copy)
InChI=1S/C115H203N5O56/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-74(137)120-61(62(134)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-157-108-91(150)89(148)99(72(54-129)166-108)171-111-92(151)101(81(140)66(48-123)161-111)172-106-77(118-59(5)132)86(145)97(70(52-127)164-106)169-112-94(153)103(84(143)73(167-112)56-158-105-76(117-58(4)131)85(144)96(69(51-126)163-105)168-110-93(152)102(82(141)67(49-124)160-110)174-109-90(149)88(147)80(139)65(47-122)159-109)173-107-78(119-60(6)133)87(146)98(71(53-128)165-107)170-113-95(154)104(83(142)68(50-125)162-113)176-115(114(155)156)45-63(135)75(116-57(3)130)100(175-115)79(138)64(136)46-121/h41,43,61-73,75-113,121-129,134-136,138-154H,7-40,42,44-56H2,1-6H3,(H,116,130)(H,117,131)(H,118,132)(H,119,133)(H,120,137)(H,155,156)/b43-41+/t61-,62+,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,75+,76+,77+,78+,79+,80-,81-,82-,83-,84-,85+,86+,87+,88-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101-,102-,103-,104-,105+,106-,107-,108+,109+,110-,111-,112-,113-,115-/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]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](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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 176
Rings 10
Aromatic Rings 0
Rotatable Bonds 77
Van der Waals Molecular Volume 2403.22
Topological Polar Surface Area 974.77
Hydrogen Bond Donors 35
Hydrogen Bond Acceptors 56
logP 9.80
Molar Refractivity 634.18

Admin

Created at
-
Updated at
26th Jul 2021