LIPID MAPS

Structure Database (LMSD)

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Common Name

GalNAc-GD1a(d18:1/24:1(15Z))

Systematic Name

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

Synonyms

LM ID

LMSP0601BG07

Formula

C₉₈H₁₇₁N₅O₄₄

Exact Mass

Calculate m/z

2122.129705

Sum Composition

Hex(3)-HexNAc(2)-NeuAc(2)-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

YNJCMXZXDGFUCU-MVPVZGAZSA-N

InChi (Click to copy)

InChI=1S/C98H171N5O44/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(120)103-57(58(115)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-134-92-79(127)78(126)82(65(49-108)137-92)140-93-80(128)88(146-97(95(130)131)43-59(116)69(99-53(3)111)86(144-97)73(121)61(118)45-104)84(67(51-110)138-93)142-91-72(102-56(6)114)85(76(124)64(48-107)136-91)143-94-81(129)89(83(66(50-109)139-94)141-90-71(101-55(5)113)77(125)75(123)63(47-106)135-90)147-98(96(132)133)44-60(117)70(100-54(4)112)87(145-98)74(122)62(119)46-105/h21-22,39,41,57-67,69-94,104-110,115-119,121-129H,7-20,23-38,40,42-52H2,1-6H3,(H,99,111)(H,100,112)(H,101,113)(H,102,114)(H,103,120)(H,130,131)(H,132,133)/b22-21-,41-39+/t57-,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-,97-,98-/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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[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)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC