LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601EQ01

Formula

C₉₉H₁₇₃N₅O₅₂

Exact Mass

Calculate m/z

2264.104675

Sum Composition

Hex(5)-HexNAc(3)-NeuGc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

DPAJFULSLSUXTA-IINYVWAASA-N

InChi (Click to copy)

InChI=1S/C99H173N5O52/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-50(117)49(103-61(120)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)44-139-93-78(133)76(131)85(59(42-112)147-93)152-95-79(134)87(69(124)54(37-107)142-95)153-91-65(101-47(4)115)73(128)83(57(40-110)145-91)150-96-80(135)88(71(126)60(148-96)45-140-90-64(100-46(3)114)72(127)82(56(39-109)144-90)149-94-77(132)75(130)68(123)53(36-106)141-94)154-92-66(102-48(5)116)74(129)84(58(41-111)146-92)151-97-81(136)89(70(125)55(38-108)143-97)156-99(98(137)138)34-51(118)63(104-62(121)43-113)86(155-99)67(122)52(119)35-105/h30,32,49-60,63-97,105-113,117-119,122-136H,6-29,31,33-45H2,1-5H3,(H,100,114)(H,101,115)(H,102,116)(H,103,120)(H,104,121)(H,137,138)/b32-30+/t49-,50+,51-,52+,53+,54+,55+,56+,57+,58+,59+,60+,63+,64+,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-,99-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC