LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-4(NeuAcα2-3)Galβ1-4GlcNAcβ1-3(GalNAcβ1-4)Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601CX05

Formula

C₉₅H₁₆₉N₅O₄₁

Exact Mass

Calculate m/z

2036.12931

Sum Composition

Hex(3)-HexNAc(3)-NeuAc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

GTUPXBAVQRLZGT-IWYUMIEJSA-N

InChi (Click to copy)

InChI=1S/C95H169N5O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-66(115)100-56(57(112)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)51-128-91-78(123)77(122)82(63(48-105)132-91)136-92-79(124)86(83(64(49-106)133-92)137-88-68(97-53(4)109)74(119)72(117)60(45-102)129-88)139-90-70(99-55(6)111)76(121)81(62(47-104)131-90)135-93-80(125)87(84(65(50-107)134-93)138-89-69(98-54(5)110)75(120)73(118)61(46-103)130-89)141-95(94(126)127)43-58(113)67(96-52(3)108)85(140-95)71(116)59(114)44-101/h39,41,56-65,67-93,101-107,112-114,116-125H,7-38,40,42-51H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,115)(H,126,127)/b41-39+/t56-,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-,93-,95-/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]3NC(=O)C)[C@H](O[C@@H]3O[C@H](CO)[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](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC