Structure Database (LMSD)
Systematic Name
Fucα2-3Galβ1-3GalNAcβ1-4Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0502BM04
Formula
Exact Mass
Calculate m/z
1618.954578
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
OEZOVWVBTVJQBY-IINJQCLZSA-N
InChi (Click to copy)
InChI=1S/C78H142N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(88)80-47(48(87)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-101-75-63(96)60(93)68(51(41-83)105-75)110-77-65(98)62(95)69(53(43-85)107-77)111-76-64(97)61(94)67(52(42-84)106-76)109-74-55(79-46(4)86)70(57(90)49(39-81)103-74)112-78-66(99)71(58(91)50(40-82)104-78)108-72-59(92)56(89)45(3)102-73(72)100/h35,37,45,47-53,55-78,81-85,87,89-100H,5-34,36,38-44H2,1-4H3,(H,79,86)(H,80,88)/b37-35+/t45-,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-/m0/s1
SMILES (Click to copy)
O(C[C@]([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@@](O)([H])/C=C/CCCCCCCCCCCCC)[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](O[C@H]4[C@@H]([C@@H](O[C@H]5[C@H](O)[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)[C@@H](O)[C@@H](CO)O4)NC(=O)C)[C@@H](CO)O3)[C@@H](CO)O2)[C@@H](CO)O1
References
Calculated Physicochemical Properties
Heavy Atoms
112
Rings
6
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1579.16
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
34
logP
10.89
Molar Refractivity
418.57
Admin
Created at
-
Updated at
4th Aug 2021