LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601CM07

Formula

C₁₀₂H₁₇₈N₄O₄₈

Exact Mass

Calculate m/z

2227.161066

Sum Composition

Hex(4)-HexNAc-Fuc-NeuAc(2)-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

XDDZIUPCOZBCNJ-QJQIYZKGSA-N

InChi (Click to copy)

InChI=1S/C102H178N4O48/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(121)106-57(58(117)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-139-94-83(133)80(130)85(66(50-112)144-94)146-97-84(134)91(154-102(100(137)138)44-60(119)70(104-55(5)115)89(153-102)77(127)65(49-111)151-101(99(135)136)43-59(118)69(103-54(4)114)88(152-101)73(123)61(120)45-107)86(67(51-113)145-97)147-93-71(105-56(6)116)87(75(125)63(47-109)141-93)148-98-92(150-95-81(131)78(128)72(122)53(3)140-95)90(76(126)64(48-110)143-98)149-96-82(132)79(129)74(124)62(46-108)142-96/h21-22,39,41,53,57-67,69-98,107-113,117-120,122-134H,7-20,23-38,40,42-52H2,1-6H3,(H,103,114)(H,104,115)(H,105,116)(H,106,121)(H,135,136)(H,137,138)/b22-21-,41-39+/t53-,57-,58+,59-,60-,61+,62+,63+,64+,65+,66+,67+,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-,101+,102-/m0/s1

SMILES (Click to copy)

[C@](CO[C@@H]1O[C@H](CO)[C@H]([C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2NC(C)=O)O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@@H](O)[C@@H](CO)O2)O)CO)[C@H](O[C@]2(O[C@@]([H])([C@H](O)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C2)C(O)=O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC