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
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
Other Databases
PubChem CID
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