In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-3(Galβ1-4GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0502AG03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1809.997567
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
String Representations
InChiKey (Click to copy)
MZIWPVQAIOULMS-MFMJGTBJSA-N
InChi (Click to copy)
InChI=1S/C84H151N3O38/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-56(97)87-47(48(96)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-112-80-70(109)66(105)74(53(41-92)118-80)122-83-71(110)67(106)75(54(42-93)119-83)123-84-72(111)77(61(100)51(39-90)116-84)125-79-58(86-46(4)95)76(124-82-69(108)65(104)60(99)50(38-89)115-82)62(101)55(120-79)44-113-78-57(85-45(3)94)63(102)73(52(40-91)117-78)121-81-68(107)64(103)59(98)49(37-88)114-81/h33,35,47-55,57-84,88-93,96,98-111H,5-32,34,36-44H2,1-4H3,(H,85,94)(H,86,95)(H,87,97)/b35-33+/t47-,48+,49?,50?,51?,52?,53?,54?,55?,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-,83-,84?/m0/s1
SMILES (Click to copy)
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C4NC(C)=O)C3O)[C@H](O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
125
Rings
7
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1731.70
Topological Polar Surface Area
655.84
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
9.06
Molar Refractivity
458.51