Structure Database (LMSD)
Systematic Name
Fucα2-3Galβ1-3GalNAcβ1-4Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0502BM01
Formula
Exact Mass
Calculate m/z
1534.860678
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)
FNNBSHFNUIBYFC-PFUJFDJGSA-N
InChi (Click to copy)
InChI=1S/C72H130N2O32/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(81)41(74-48(82)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-95-69-57(90)54(87)62(45(35-77)99-69)104-71-59(92)56(89)63(47(37-79)101-71)105-70-58(91)55(88)61(46(36-78)100-70)103-68-49(73-40(4)80)64(51(84)43(33-75)97-68)106-72-60(93)65(52(85)44(34-76)98-72)102-66-53(86)50(83)39(3)96-67(66)94/h29,31,39,41-47,49-72,75-79,81,83-94H,5-28,30,32-38H2,1-4H3,(H,73,80)(H,74,82)/b31-29+/t39-,41-,42+,43+,44+,45+,46+,47+,49+,50+,51-,52-,53+,54+,55+,56+,57+,58+,59+,60+,61-,62+,63-,64+,65-,66-,67+,68-,69+,70+,71-,72-/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](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)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
106
Rings
6
Aromatic Rings
0
Rotatable Bonds
48
Van der Waals Molecular Volume
1475.36
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
34
logP
8.55
Molar Refractivity
390.86
Admin
Created at
-
Updated at
4th Aug 2021