Structure Database (LMSD)
Systematic Name
Fucα2-3(Galβ1-4)GlcNAcβ1-6GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0502BI01
Formula
Exact Mass
Calculate m/z
1737.940052
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)
ZBEPZZLXTOAJMA-PLDSTOMESA-N
InChi (Click to copy)
InChI=1S/C80H143N3O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(91)44(83-52(92)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-107-77-65(103)62(100)68(48(36-86)113-77)117-79-66(104)63(101)69(49(37-87)114-79)118-80-67(105)72(58(96)47(35-85)111-80)120-76-53(81-42(4)89)59(97)57(95)51(115-76)40-108-75-54(82-43(5)90)71(116-73-61(99)55(93)41(3)109-74(73)106)70(50(38-88)112-75)119-78-64(102)60(98)56(94)46(34-84)110-78/h30,32,41,44-51,53-80,84-88,91,93-106H,6-29,31,33-40H2,1-5H3,(H,81,89)(H,82,90)(H,83,92)/b32-30+/t41-,44-,45+,46+,47+,48+,49+,50+,51+,53+,54+,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+/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](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]6[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O6)[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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
120
Rings
7
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
1653.71
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
40
logP
8.24
Molar Refractivity
438.15
Admin
Created at
-
Updated at
4th Aug 2021