LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3Galβ1-3GlcNAcβ1-3(Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0504BI05

Formula

C₁₀₄H₁₈₅N₅O₄₈

Exact Mass

Calculate m/z

2272.218915

Sum Composition

Hex(5)-HexNAc(4)-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

OGDRFDOYNQKSMW-BSBLTVBLSA-N

InChi (Click to copy)

InChI=1S/C104H185N5O48/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(123)109-57(58(122)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-140-100-85(136)83(134)89(66(50-117)149-100)151-102-86(137)94(79(130)64(48-115)147-102)156-98-72(108-56(6)121)92(77(128)63(47-114)144-98)154-104-88(139)95(80(131)67(150-104)52-141-96-70(106-54(4)119)90(75(126)61(45-112)142-96)152-101-84(135)82(133)74(125)60(44-111)146-101)157-99-71(107-55(5)120)91(76(127)62(46-113)145-99)153-103-87(138)93(78(129)65(49-116)148-103)155-97-69(105-53(3)118)81(132)73(124)59(43-110)143-97/h39,41,57-67,69-104,110-117,122,124-139H,7-38,40,42-52H2,1-6H3,(H,105,118)(H,106,119)(H,107,120)(H,108,121)(H,109,123)/b41-39+/t57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,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-,103-,104-/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](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]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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC