LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505BP01

Formula

C₁₀₂H₁₇₉N₅O₅₃

Exact Mass

Calculate m/z

2322.14654

Sum Composition

Hex(6)-HexNAc(4)-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

CKADEVRFGPKOIS-DGNJQFKDSA-N

InChi (Click to copy)

InChI=1S/C102H179N5O53/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(121)50(107-62(122)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-141-97-80(136)78(134)88(60(43-116)151-97)156-101-82(138)90(70(126)55(38-111)147-101)158-95-65(105-48(5)119)76(132)87(59(42-115)149-95)155-102-84(140)92(159-96-66(106-49(6)120)75(131)86(58(41-114)150-96)154-99-81(137)89(69(125)54(37-110)145-99)157-94-63(103-46(3)117)73(129)67(123)52(35-108)143-94)72(128)61(152-102)45-142-93-64(104-47(4)118)74(130)85(57(40-113)148-93)153-100-83(139)91(71(127)56(39-112)146-100)160-98-79(135)77(133)68(124)53(36-109)144-98/h31,33,50-61,63-102,108-116,121,123-140H,7-30,32,34-45H2,1-6H3,(H,103,117)(H,104,118)(H,105,119)(H,106,120)(H,107,122)/b33-31+/t50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,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-,101-,102-/m0/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]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](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[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](O)[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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC