Structure Database (LMSD)
Systematic Name
Fucα1-2(Galα1-3)Galβ1-4GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0505EB04
Formula
Exact Mass
Calculate m/z
2495.276886
Sum Composition
Status
Active (generated by computational methods)
No other lipid differing only in stereochemistry/bond geometry found
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
DDWLEPZGCBPOBR-XKLWWEAZSA-N
InChi (Click to copy)
InChI=1S/C112H198N4O56/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-68(129)116-57(58(128)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)50-151-105-90(148)86(144)96(66(49-124)162-105)165-109-91(149)97(76(134)61(44-119)156-109)168-103-70(114-55(6)126)80(138)93(64(47-122)160-103)164-110-92(150)98(78(136)67(163-110)51-152-102-69(113-54(5)125)79(137)94(63(46-121)159-102)166-111-100(85(143)75(133)60(43-118)157-111)171-106-87(145)82(140)72(130)52(3)153-106)169-104-71(115-56(7)127)81(139)95(65(48-123)161-104)167-112-101(172-107-88(146)83(141)73(131)53(4)154-107)99(77(135)62(45-120)158-112)170-108-89(147)84(142)74(132)59(42-117)155-108/h38,40,52-53,57-67,69-112,117-124,128,130-150H,8-37,39,41-51H2,1-7H3,(H,113,125)(H,114,126)(H,115,127)(H,116,129)/b40-38+/t52-,53-,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+/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]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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
172
Rings
11
Aromatic Rings
0
Rotatable Bonds
70
Van der Waals Molecular Volume
2333.24
Topological Polar Surface Area
949.13
Hydrogen Bond Donors
34
Hydrogen Bond Acceptors
56
logP
9.63
Molar Refractivity
618.28
Admin
Created at
-
Updated at
26th Jul 2021