LIPID MAPS

Structure Database (LMSD)

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Common Name

GalNAc-GD1a(d18:1/22:0)

Systematic Name

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

Synonyms

LM ID

LMSP0601BG04

Formula

C₉₆H₁₆₉N₅O₄₄

Exact Mass

Calculate m/z

2096.114055

Sum Composition

Hex(3)-HexNAc(2)-NeuAc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

YJZNPRPGAVJIBJ-ICRJGYQRSA-N

InChi (Click to copy)

InChI=1S/C96H169N5O44/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-66(118)101-55(56(113)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)50-132-90-77(125)76(124)80(63(47-106)135-90)138-91-78(126)86(144-95(93(128)129)41-57(114)67(97-51(3)109)84(142-95)71(119)59(116)43-102)82(65(49-108)136-91)140-89-70(100-54(6)112)83(74(122)62(46-105)134-89)141-92-79(127)87(81(64(48-107)137-92)139-88-69(99-53(5)111)75(123)73(121)61(45-104)133-88)145-96(94(130)131)42-58(115)68(98-52(4)110)85(143-96)72(120)60(117)44-103/h37,39,55-65,67-92,102-108,113-117,119-127H,7-36,38,40-50H2,1-6H3,(H,97,109)(H,98,110)(H,99,111)(H,100,112)(H,101,118)(H,128,129)(H,130,131)/b39-37+/t55-,56+,57-,58-,59+,60+,61+,62+,63+,64+,65+,67+,68+,69+,70+,71+,72+,73-,74-,75+,76+,77+,78+,79+,80+,81-,82-,83+,84+,85+,86+,87+,88-,89-,90+,91-,92-,95-,96-/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC