Structure Database (LMSD)

Systematic Name
Fucα1-2Galβ1-3GlcNAcβ1-3(Fucα1-2Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0504AZ01
Formula
C100H176N4O51
Exact Mass
Calculate m/z
2249.130161
Sum Composition
Hex(5)-HexNAc(3)-Fuc(2)-Cer 34:1;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]
Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504]

String Representations

InChiKey (Click to copy)
MNHXHSNKCNABIL-OZCIMWGTSA-N
InChi (Click to copy)
InChI=1S/C100H176N4O51/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(115)50(104-60(116)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)43-136-94-80(133)77(130)83(58(42-111)146-94)148-97-81(134)87(71(124)57(41-110)143-97)152-92-62(102-48(6)113)85(69(122)55(39-108)141-92)149-98-82(135)88(153-93-63(103-49(7)114)86(70(123)56(40-109)142-93)151-100-90(76(129)67(120)53(37-106)145-100)155-96-79(132)74(127)65(118)46(4)139-96)72(125)59(147-98)44-137-91-61(101-47(5)112)84(68(121)54(38-107)140-91)150-99-89(75(128)66(119)52(36-105)144-99)154-95-78(131)73(126)64(117)45(3)138-95/h32,34,45-46,50-59,61-100,105-111,115,117-135H,8-31,33,35-44H2,1-7H3,(H,101,112)(H,102,113)(H,103,114)(H,104,116)/b34-32+/t45-,46-,50+,51-,52-,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65-,66+,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+/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](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260812

Calculated Physicochemical Properties

Heavy Atoms 155
Rings 10
Aromatic Rings 0
Rotatable Bonds 61
Van der Waals Molecular Volume 2094.05
Topological Polar Surface Area 867.91
Hydrogen Bond Donors 31
Hydrogen Bond Acceptors 51
logP 7.75
Molar Refractivity 554.89

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Created at
-
Updated at
26th Jul 2021