Structure Database (LMSD)

Common Name
Lex-9(d18:1/24:1(15Z))
Systematic Name
Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0505BD07
Formula
C102H180N4O47
Exact Mass
Calculate m/z
2213.181801
Sum Composition
Hex(5)-HexNAc(3)-Fuc-Cer 42:2;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]

String Representations

InChiKey (Click to copy)
NTUWNZJUDFTCHS-ANFYVRFXSA-N
InChi (Click to copy)
InChI=1S/C102H180N4O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(119)106-56(57(118)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-136-97-82(132)79(129)88(64(49-113)145-97)148-102-84(134)92(73(123)60(45-109)141-102)152-95-68(104-54(5)116)75(125)86(62(47-111)143-95)146-100-83(133)91(72(122)59(44-108)139-100)151-94-67(103-53(4)115)76(126)87(63(48-112)142-94)147-101-85(135)93(74(124)61(46-110)140-101)153-96-69(105-55(6)117)90(150-98-80(130)77(127)70(120)52(3)137-98)89(65(50-114)144-96)149-99-81(131)78(128)71(121)58(43-107)138-99/h21-22,39,41,52,56-65,67-102,107-114,118,120-135H,7-20,23-38,40,42-51H2,1-6H3,(H,103,115)(H,104,116)(H,105,117)(H,106,119)/b22-21-,41-39+/t52-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76-,77-,78+,79-,80+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+,94+,95+,96+,97-,98-,99+,100+,101+,102+/m1/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44261210

Calculated Physicochemical Properties

Heavy Atoms 153
Rings 9
Aromatic Rings 0
Rotatable Bonds 66
Van der Waals Molecular Volume 2103.21
Topological Polar Surface Area 806.92
Hydrogen Bond Donors 29
Hydrogen Bond Acceptors 47
logP 10.36
Molar Refractivity 557.95

Admin

Created at
-
Updated at
26th Jul 2021