In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
LM ID
LMSP0504AF01
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1575.887227
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504]
String Representations
InChiKey (Click to copy)
JJEDAVUKWMIMHM-OYWUAOQSSA-N
InChi (Click to copy)
InChI=1S/C74H133N3O32/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-44(85)43(77-50(86)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-98-71-62(96)60(94)64(49(38-82)104-71)105-73-63(97)66(56(90)47(36-80)102-73)107-70-52(76-42(5)84)65(55(89)46(35-79)101-70)106-74-68(109-72-61(95)59(93)53(87)40(3)99-72)67(57(91)48(37-81)103-74)108-69-51(75-41(4)83)58(92)54(88)45(34-78)100-69/h30,32,40,43-49,51-74,78-82,85,87-97H,6-29,31,33-39H2,1-5H3,(H,75,83)(H,76,84)(H,77,86)/b32-30+/t40?,43-,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)
CC1O[C@@H](OC2[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3NC(C)=O)[C@H](O)C(CO)O[C@@H]2O[C@H]2C(NC(C)=O)[C@H](OC(CO)[C@@H]2O)O[C@H]2C(O)[C@H](OC(CO)[C@H]2O)O[C@H]2C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
109
Rings
6
Aromatic Rings
0
Rotatable Bonds
49
Van der Waals Molecular Volume
1518.32
Topological Polar Surface Area
554.39
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
8.70
Molar Refractivity
402.46