LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601BQ05

Formula

C₁₀₄H₁₈₃N₅O₅₁

Exact Mass

Calculate m/z

2318.18801

Sum Composition

Hex(4)-HexNAc(2)-NeuGc(2)-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

OPPVDFAYKXZRBP-MCSGTQOPSA-N

InChi (Click to copy)

InChI=1S/C104H183N5O51/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-68(127)107-56(57(122)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)53-145-97-82(137)81(136)87(66(49-116)150-97)153-100-85(140)94(160-104(102(143)144)42-59(124)72(109-70(129)52-119)91(158-104)76(131)61(126)44-111)88(67(50-117)151-100)154-96-74(106-55(4)121)89(77(132)62(45-112)146-96)155-98-83(138)92(78(133)63(46-113)147-98)156-95-73(105-54(3)120)80(135)86(65(48-115)149-95)152-99-84(139)93(79(134)64(47-114)148-99)159-103(101(141)142)41-58(123)71(108-69(128)51-118)90(157-103)75(130)60(125)43-110/h37,39,56-67,71-100,110-119,122-126,130-140H,5-36,38,40-53H2,1-4H3,(H,105,120)(H,106,121)(H,107,127)(H,108,128)(H,109,129)(H,141,142)(H,143,144)/b39-37+/t56-,57+,58-,59-,60+,61+,62+,63+,64+,65+,66+,67+,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-,100-,103-,104-/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@H](O)[C@H](O[C@@H]4O[C@H](CO)[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]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC