Structure Database (LMSD)
Systematic Name
Galβ1-3(Fucα2-3GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0502BJ02
Formula
Exact Mass
Calculate m/z
1765.971352
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
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
DYPQVILMYNWLFF-LYRDWQMESA-N
InChi (Click to copy)
InChI=1S/C82H147N3O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(94)85-46(47(93)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-109-79-67(105)64(102)70(51(39-89)115-79)119-81-68(106)65(103)71(52(40-90)116-81)120-82-69(107)74(60(98)50(38-88)114-82)122-78-56(84-45(5)92)73(121-80-66(104)62(100)58(96)48(36-86)113-80)61(99)53(117-78)42-110-77-55(83-44(4)91)72(59(97)49(37-87)112-77)118-75-63(101)57(95)43(3)111-76(75)108/h32,34,43,46-53,55-82,86-90,93,95-108H,6-31,33,35-42H2,1-5H3,(H,83,91)(H,84,92)(H,85,94)/b34-32+/t43-,46-,47+,48+,49+,50+,51+,52+,53+,55+,56+,57+,58-,59+,60-,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71-,72+,73+,74-,75-,76+,77+,78-,79+,80-,81-,82+/m0/s1
SMILES (Click to copy)
[C@](CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@H]4[C@@H]([C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O5)[C@@H](O)[C@@H](CO[C@H]5[C@@H]([C@@H](O[C@@H]6[C@H](O)O[C@@H](C)[C@@H](O)[C@H]6O)[C@H](O)[C@@H](CO)O5)NC(=O)C)O4)NC(C)=O)[C@@H](O)[C@@H](CO)O3)[C@@H](CO)O2)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
122
Rings
7
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1688.31
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
40
logP
9.02
Molar Refractivity
447.38
Admin
Created at
-
Updated at
4th Aug 2021