In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-3(Galβ1-4GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0502AG01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1753.934967
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)
VPYMJJKUYUVKRT-MHWOQNFOSA-N
InChi (Click to copy)
InChI=1S/C80H143N3O38/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(92)43(83-52(93)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-108-76-66(105)62(101)70(49(37-88)114-76)118-79-67(106)63(102)71(50(38-89)115-79)119-80-68(107)73(57(96)47(35-86)112-80)121-75-54(82-42(4)91)72(120-78-65(104)61(100)56(95)46(34-85)111-78)58(97)51(116-75)40-109-74-53(81-41(3)90)59(98)69(48(36-87)113-74)117-77-64(103)60(99)55(94)45(33-84)110-77/h29,31,43-51,53-80,84-89,92,94-107H,5-28,30,32-40H2,1-4H3,(H,81,90)(H,82,91)(H,83,93)/b31-29+/t43-,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)
CCCCCCCCCCCCCCCC(=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
121
Rings
7
Aromatic Rings
0
Rotatable Bonds
53
Van der Waals Molecular Volume
1662.50
Topological Polar Surface Area
655.84
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
7.49
Molar Refractivity
440.05