LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-8NeuAcα2-8NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601ET08

Formula

C₁₀₃H₁₇₉N₅O₄₇

Exact Mass

Calculate m/z

2238.17705

Sum Composition

Hex(3)-HexNAc-NeuAc(3)-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

OJJAENVHCBUTFZ-XJCFOAHWSA-N

InChi (Click to copy)

InChI=1S/C103H179N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-72(125)108-60(61(120)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)55-142-95-84(133)83(132)88(71(54-115)146-95)148-96-85(134)92(78(127)66(49-110)143-96)149-94-76(107-59(6)119)82(131)87(70(53-114)145-94)147-97-86(135)93(79(128)67(50-111)144-97)155-103(100(140)141)47-64(123)75(106-58(5)118)91(154-103)81(130)69(52-113)151-102(99(138)139)46-63(122)74(105-57(4)117)90(153-102)80(129)68(51-112)150-101(98(136)137)45-62(121)73(104-56(3)116)89(152-101)77(126)65(124)48-109/h21-22,41,43,60-71,73-97,109-115,120-124,126-135H,7-20,23-40,42,44-55H2,1-6H3,(H,104,116)(H,105,117)(H,106,118)(H,107,119)(H,108,125)(H,136,137)(H,138,139)(H,140,141)/b22-21-,43-41+/t60-,61+,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,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-,101+,102+,103-/m0/s1

SMILES (Click to copy)

[C@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@H]1[C@H](NC(C)=O)[C@@H](O)[C@H]([C@@H](CO)O1)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]1(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O[C@]2(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@H](O[C@]3(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O)O)(O3)[H])NC(C)=O)O)CO)O)(O2)[H])NC(C)=O)O)O)(O1)[H])NC(C)=O)O)O)CO)O)O)O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC