In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0505AG02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1546.897063
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)
HYVRYAZVHFWQGX-DGURMIPJSA-N
InChi (Click to copy)
InChI=1S/C74H134N2O31/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-50(83)76-44(45(82)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)40-96-70-62(94)59(91)64(48(38-79)102-70)103-73-63(95)67(55(87)47(37-78)99-73)106-69-51(75-43(5)81)66(105-71-60(92)56(88)52(84)41(3)97-71)65(49(39-80)101-69)104-74-68(58(90)54(86)46(36-77)100-74)107-72-61(93)57(89)53(85)42(4)98-72/h32,34,41-42,44-49,51-74,77-80,82,84-95H,6-31,33,35-40H2,1-5H3,(H,75,81)(H,76,83)/b34-32+/t41?,42?,44-,45+,46?,47?,48?,49?,51?,52+,53+,54-,55-,56?,57?,58-,59+,60-,61-,62?,63?,64+,65+,66+,67-,68?,69-,70+,71+,72+,73-,74-/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)C(CO)O[C@H]1O[C@@H]1C(O)[C@H](O[C@H]2[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC2CO)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
107
Rings
6
Aromatic Rings
0
Rotatable Bonds
49
Van der Waals Molecular Volume
1501.17
Topological Polar Surface Area
525.29
Hydrogen Bond Donors
19
Hydrogen Bond Acceptors
31
logP
10.08
Molar Refractivity
398.20