LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0505BV06

Formula

C₁₀₄H₁₈₆N₄O₄₈

Exact Mass

Calculate m/z

2259.223666

Sum Composition

Hex(6)-HexNAc(3)-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

PGBKQMTWNDVLGO-UYFALASASA-N

InChi (Click to copy)

InChI=1S/C104H186N4O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(122)108-57(58(121)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-139-99-83(134)81(132)91(67(52-117)148-99)152-104-86(137)94(75(126)62(47-112)144-104)155-98-70(106-55(4)119)78(129)89(65(50-115)146-98)150-102-84(135)92(73(124)60(45-110)142-102)153-96-69(105-54(3)118)77(128)88(64(49-114)145-96)149-101-85(136)93(74(125)61(46-111)141-101)154-97-71(107-56(5)120)79(130)90(66(51-116)147-97)151-103-87(138)95(76(127)63(48-113)143-103)156-100-82(133)80(131)72(123)59(44-109)140-100/h40,42,57-67,69-104,109-117,121,123-138H,6-39,41,43-53H2,1-5H3,(H,105,118)(H,106,119)(H,107,120)(H,108,122)/b42-40+/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]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]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC