Structure Database (LMSD)
Systematic Name
Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0505BQ07
Formula
Exact Mass
Calculate m/z
2594.308915
Sum Composition
Status
Active (generated by computational methods)
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
VDRXLXAPZZWFTI-ZSSJYFFGSA-N
InChi (Click to copy)
InChI=1S/C116H203N5O58/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-72(137)121-59(60(136)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-158-110-92(153)89(150)101(70(52-131)169-110)175-115-94(155)103(80(141)64(46-125)164-115)177-108-75(119-57(5)134)86(147)100(69(51-130)167-108)174-116-96(157)105(82(143)71(170-116)54-159-106-73(117-55(3)132)83(144)97(66(48-127)165-106)172-114-95(156)104(81(142)65(47-126)163-114)179-112-91(152)88(149)78(139)62(44-123)161-112)178-109-76(120-58(6)135)85(146)99(68(50-129)168-109)173-113-93(154)102(79(140)63(45-124)162-113)176-107-74(118-56(4)133)84(145)98(67(49-128)166-107)171-111-90(151)87(148)77(138)61(43-122)160-111/h21-22,39,41,59-71,73-116,122-131,136,138-157H,7-20,23-38,40,42-54H2,1-6H3,(H,117,132)(H,118,133)(H,119,134)(H,120,135)(H,121,137)/b22-21-,41-39+/t59-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,73+,74+,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-,114-,115-,116-/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@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
179
Rings
11
Aromatic Rings
0
Rotatable Bonds
74
Van der Waals Molecular Volume
2425.74
Topological Polar Surface Area
998.46
Hydrogen Bond Donors
36
Hydrogen Bond Acceptors
58
logP
8.84
Molar Refractivity
642.82
Admin
Created at
-
Updated at
26th Jul 2021