LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-6Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601ER01

Formula

C₉₉H₁₇₃N₅O₅₁

Exact Mass

Calculate m/z

2248.10976

Sum Composition

Hex(5)-HexNAc(3)-NeuAc-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)

RCIKPQPEFXBWBV-WQVHASQJSA-N

InChi (Click to copy)

InChI=1S/C99H173N5O51/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(116)50(104-62(119)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)43-138-93-80(133)77(130)86(59(42-111)146-93)152-96-81(134)88(70(123)55(38-107)142-96)153-91-66(103-49(6)115)74(127)85(58(41-110)145-91)151-97-82(135)89(71(124)60(147-97)44-139-90-64(101-47(4)113)72(125)83(56(39-108)143-90)149-94-78(131)75(128)68(121)54(37-106)141-94)154-92-65(102-48(5)114)73(126)84(57(40-109)144-92)150-95-79(132)76(129)69(122)61(148-95)45-140-99(98(136)137)35-52(117)63(100-46(3)112)87(155-99)67(120)53(118)36-105/h31,33,50-61,63-97,105-111,116-118,120-135H,7-30,32,34-45H2,1-6H3,(H,100,112)(H,101,113)(H,102,114)(H,103,115)(H,104,119)(H,136,137)/b33-31+/t50-,51+,52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,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@]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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC