LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601EQ02

Formula

C₁₀₁H₁₇₇N₅O₅₂

Exact Mass

Calculate m/z

2292.135975

Sum Composition

Hex(5)-HexNAc(3)-NeuGc-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

QIAXTOOFOLRFDP-OHOJWOTRSA-N

InChi (Click to copy)

InChI=1S/C101H177N5O52/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-63(122)105-51(52(119)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)46-141-95-80(135)78(133)87(61(44-114)149-95)154-97-81(136)89(71(126)56(39-109)144-97)155-93-67(103-49(4)117)75(130)85(59(42-112)147-93)152-98-82(137)90(73(128)62(150-98)47-142-92-66(102-48(3)116)74(129)84(58(41-111)146-92)151-96-79(134)77(132)70(125)55(38-108)143-96)156-94-68(104-50(5)118)76(131)86(60(43-113)148-94)153-99-83(138)91(72(127)57(40-110)145-99)158-101(100(139)140)36-53(120)65(106-64(123)45-115)88(157-101)69(124)54(121)37-107/h32,34,51-62,65-99,107-115,119-121,124-138H,6-31,33,35-47H2,1-5H3,(H,102,116)(H,103,117)(H,104,118)(H,105,122)(H,106,123)(H,139,140)/b34-32+/t51-,52+,53-,54+,55+,56+,57+,58+,59+,60+,61+,62+,65+,66+,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-,101-/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@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](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC