LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3(NeuAcα2-8NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601CS08

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)

NDBRUMCYAJFZPW-RRDJPIBOSA-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(119)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)54-142-95-84(133)82(131)88(69(52-113)145-95)149-96-85(134)83(132)87(70(53-114)146-96)148-94-76(107-59(6)118)89(150-97-86(135)93(79(128)67(50-111)144-97)155-103(100(140)141)47-64(122)74(105-57(4)116)91(154-103)78(127)66(124)49-110)81(130)71(147-94)55-143-101(98(136)137)45-62(120)75(106-58(5)117)92(152-101)80(129)68(51-112)151-102(99(138)139)46-63(121)73(104-56(3)115)90(153-102)77(126)65(123)48-109/h21-22,41,43,60-71,73-97,109-114,119-124,126-135H,7-20,23-40,42,44-55H2,1-6H3,(H,104,115)(H,105,116)(H,106,117)(H,107,118)(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]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO[C@]4(O[C@@]([H])([C@H](O)[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)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[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](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC