LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-6Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601ER03

Formula

C₁₀₃H₁₈₁N₅O₅₁

Exact Mass

Calculate m/z

2304.17236

Sum Composition

Hex(5)-HexNAc(3)-NeuAc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

VQLUGMYQKNTWCV-MFUQQBIDSA-N

InChi (Click to copy)

InChI=1S/C103H181N5O51/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-66(123)108-54(55(120)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)47-142-97-84(137)81(134)90(63(46-115)150-97)156-100-85(138)92(74(127)59(42-111)146-100)157-95-70(107-53(6)119)78(131)89(62(45-114)149-95)155-101-86(139)93(75(128)64(151-101)48-143-94-68(105-51(4)117)76(129)87(60(43-112)147-94)153-98-82(135)79(132)72(125)58(41-110)145-98)158-96-69(106-52(5)118)77(130)88(61(44-113)148-96)154-99-83(136)80(133)73(126)65(152-99)49-144-103(102(140)141)39-56(121)67(104-50(3)116)91(159-103)71(124)57(122)40-109/h35,37,54-65,67-101,109-115,120-122,124-139H,7-34,36,38-49H2,1-6H3,(H,104,116)(H,105,117)(H,106,118)(H,107,119)(H,108,123)(H,140,141)/b37-35+/t54-,55+,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,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-,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](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]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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H](O)[C@H](O)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC