Structure Database (LMSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3(Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0505AT03
Formula
Exact Mass
Calculate m/z
2629.298411
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)
RLGVILRESPRFGT-WLZBZXOOSA-N
InChi (Click to copy)
InChI=1S/C116H204N4O61/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(134)120-56(57(133)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)49-158-108-92(155)87(150)98(66(48-129)170-108)173-113-93(156)99(76(139)60(42-123)164-113)176-106-70(118-54(6)131)81(144)95(64(46-127)168-106)172-114-94(157)100(177-107-71(119-55(7)132)82(145)97(65(47-128)169-107)175-116-104(181-110-89(152)84(147)73(136)52(4)161-110)102(78(141)62(44-125)166-116)179-112-91(154)86(149)75(138)59(41-122)163-112)79(142)67(171-114)50-159-105-69(117-53(5)130)80(143)96(63(45-126)167-105)174-115-103(180-109-88(151)83(146)72(135)51(3)160-109)101(77(140)61(43-124)165-115)178-111-90(153)85(148)74(137)58(40-121)162-111/h36,38,51-52,56-67,69-116,121-129,133,135-157H,8-35,37,39-50H2,1-7H3,(H,117,130)(H,118,131)(H,119,132)(H,120,134)/b38-36+/t51-,52-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,69-,70-,71-,72-,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+/m1/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]6O[C@H](C)[C@@H](O)[C@@H](O)[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](O)[C@H]7O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
181
Rings
12
Aromatic Rings
0
Rotatable Bonds
71
Van der Waals Molecular Volume
2434.03
Topological Polar Surface Area
1030.35
Hydrogen Bond Donors
37
Hydrogen Bond Acceptors
61
logP
8.39
Molar Refractivity
644.73
Admin
Created at
-
Updated at
26th Jul 2021