LIPID MAPS

Structure Database (LMSD)

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Common Name

GalNAc-GD1a(Neu5Ac/Neu5Gc)(d18:1/24:1(15Z))

Systematic Name

GalNAcβ1-4(NeuAcα2-3)Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601BX07

Formula

C₉₈H₁₇₁N₅O₄₅

Exact Mass

Calculate m/z

2138.12462

Sum Composition

Hex(3)-HexNAc(2)-NeuAc-NeuGc-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)

PZXAPBJEQSCOGU-QFFJVMBFSA-N

InChi (Click to copy)

InChI=1S/C98H171N5O45/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-67(120)102-56(57(115)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)52-135-92-79(128)78(127)82(64(48-108)138-92)141-93-80(129)88(147-98(96(133)134)43-59(117)70(103-68(121)51-111)87(146-98)74(123)61(119)45-105)84(66(50-110)139-93)143-91-72(101-55(5)114)85(76(125)63(47-107)137-91)144-94-81(130)89(83(65(49-109)140-94)142-90-71(100-54(4)113)77(126)75(124)62(46-106)136-90)148-97(95(131)132)42-58(116)69(99-53(3)112)86(145-97)73(122)60(118)44-104/h20-21,38,40,56-66,69-94,104-111,115-119,122-130H,6-19,22-37,39,41-52H2,1-5H3,(H,99,112)(H,100,113)(H,101,114)(H,102,120)(H,103,121)(H,131,132)(H,133,134)/b21-20-,40-38+/t56-,57+,58-,59-,60+,61+,62+,63+,64+,65+,66+,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)CO)[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