In-Silico Structure Database (LMISSD)
Systematic Name
GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0505CG04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1659.981127
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)
UFZUVFJWUBAOJM-PYHFIBTJSA-N
InChi (Click to copy)
InChI=1S/C80H145N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-56(92)83-49(50(91)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)45-104-77-67(101)65(99)70(54(43-87)110-77)111-79-68(102)74(62(96)52(41-85)107-79)115-76-58(82-48(5)90)72(113-78-66(100)64(98)59(93)46(3)105-78)71(55(44-88)109-76)112-80-69(103)73(61(95)53(42-86)108-80)114-75-57(81-47(4)89)63(97)60(94)51(40-84)106-75/h36,38,46,49-55,57-80,84-88,91,93-103H,6-35,37,39-45H2,1-5H3,(H,81,89)(H,82,90)(H,83,92)/b38-36+/t46?,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-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](O[C@@H]2[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O[C@H]4OC(CO)[C@H](O)[C@@H](O)C4NC(C)=O)C3O)C(CO)O[C@H](O[C@@H]3[C@H](O)C(CO)O[C@H](O[C@H]4C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]4O)C3O)C2NC(C)=O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
115
Rings
6
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1622.12
Topological Polar Surface Area
554.39
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
11.04
Molar Refractivity
430.16