LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-4(NeuAcα2-3)Galβ1-3GlcNAcβ1-3(Galβ1-3GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601DR06

Formula

C₁₀₃H₁₈₃N₅O₄₆

Exact Mass

Calculate m/z

2226.213435

Sum Composition

Hex(4)-HexNAc(3)-NeuAc-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

VPUSTOWGABWXAI-XXTJCMEDSA-N

InChi (Click to copy)

InChI=1S/C103H183N5O46/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-70(124)108-59(60(121)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-139-98-84(134)82(132)87(67(51-114)144-98)147-100-85(135)93(88(68(52-115)145-100)148-96-73(106-57(5)119)90(78(128)65(49-112)141-96)150-99-83(133)81(131)77(127)64(48-111)143-99)152-97-74(107-58(6)120)91(79(129)66(50-113)142-97)151-101-86(136)94(89(69(53-116)146-101)149-95-72(105-56(4)118)80(130)76(126)63(47-110)140-95)154-103(102(137)138)45-61(122)71(104-55(3)117)92(153-103)75(125)62(123)46-109/h41,43,59-69,71-101,109-116,121-123,125-136H,7-40,42,44-54H2,1-6H3,(H,104,117)(H,105,118)(H,106,119)(H,107,120)(H,108,124)(H,137,138)/b43-41+/t59-,60+,61-,62+,63+,64+,65+,66+,67+,68+,69+,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-,103-/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]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC