In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/20:0)
LM ID
LMSP0505EJ03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1647.944742
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]
String Representations
InChiKey (Click to copy)
SVSKRWDNZLUBOJ-MWICCOHDSA-N
InChi (Click to copy)
InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(90)81-46(47(89)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-103-75-67(101)64(98)71(52(41-86)109-75)113-78-68(102)72(114-74-56(80-45(4)88)61(95)70(51(40-85)108-74)112-77-66(100)63(97)58(92)49(38-83)106-77)59(93)53(110-78)43-104-73-55(79-44(3)87)60(94)69(50(39-84)107-73)111-76-65(99)62(96)57(91)48(37-82)105-76/h33,35,46-53,55-78,82-86,89,91-102H,5-32,34,36-43H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b35-33+/t46-,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)
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
114
Rings
6
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1596.31
Topological Polar Surface Area
574.62
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
9.51
Molar Refractivity
422.83