LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601BQ04

Formula

C₁₀₂H₁₇₉N₅O₅₁

Exact Mass

Calculate m/z

2290.15671

Sum Composition

Hex(4)-HexNAc(2)-NeuGc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

PTMJODSZNOAEHJ-SDGXQCAASA-N

InChi (Click to copy)

InChI=1S/C102H179N5O51/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-66(125)105-54(55(120)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)51-143-95-80(135)79(134)85(64(47-114)148-95)151-98-83(138)92(158-102(100(141)142)40-57(122)70(107-68(127)50-117)89(156-102)74(129)59(124)42-109)86(65(48-115)149-98)152-94-72(104-53(4)119)87(75(130)60(43-110)144-94)153-96-81(136)90(76(131)61(44-111)145-96)154-93-71(103-52(3)118)78(133)84(63(46-113)147-93)150-97-82(137)91(77(132)62(45-112)146-97)157-101(99(139)140)39-56(121)69(106-67(126)49-116)88(155-101)73(128)58(123)41-108/h35,37,54-65,69-98,108-117,120-124,128-138H,5-34,36,38-51H2,1-4H3,(H,103,118)(H,104,119)(H,105,125)(H,106,126)(H,107,127)(H,139,140)(H,141,142)/b37-35+/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,64+,65+,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-,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]3O[C@H](CO)[C@H](O)[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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC