LIPID MAPS

Structure Database (LMSD)

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Common Name

GT1a(d18:1/22:0)

Systematic Name

NeuAcα2-8NeuAcα2-3Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601AW04

Formula

C₉₉H₁₇₃N₅O₄₇

Exact Mass

Calculate m/z

2184.1301

Sum Composition

Hex(3)-HexNAc-NeuAc(3)-Cer 40:1;O2

Status

Active (generated by computational methods)

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Classification

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String Representations

InChiKey (Click to copy)

CVGZAWQEAYNRQS-IJWWCBJPSA-N

InChi (Click to copy)

InChI=1S/C99H173N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(122)104-56(57(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)51-138-91-79(129)78(128)82(66(49-110)141-91)143-93-81(131)89(151-99(96(136)137)43-59(118)70(101-53(4)113)86(148-99)74(124)62(121)45-106)83(67(50-111)142-93)144-90-72(103-55(6)115)84(75(125)63(46-107)139-90)145-92-80(130)88(76(126)64(47-108)140-92)150-98(95(134)135)42-60(119)71(102-54(5)114)87(149-98)77(127)65(48-109)146-97(94(132)133)41-58(117)69(100-52(3)112)85(147-97)73(123)61(120)44-105/h37,39,56-67,69-93,105-111,116-121,123-131H,7-36,38,40-51H2,1-6H3,(H,100,112)(H,101,113)(H,102,114)(H,103,115)(H,104,122)(H,132,133)(H,134,135)(H,136,137)/b39-37+/t56-,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-,97+,98-,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]3O[C@@H]([C@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O[C@@]6(C(=O)O)O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C6)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@@H](O)[C@@H](CO)O4)[C@H]3NC(=O)C)CO)[C@H](O[C@@]3(C(=O)O)O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC