LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601BB08

Formula

C₉₅H₁₆₈N₄O₄₁

Exact Mass

Calculate m/z

2021.118411

Sum Composition

Hex(4)-HexNAc(2)-NeuAc-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

MBUANEQTXGLJKD-LITFUCNFSA-N

InChi (Click to copy)

InChI=1S/C95H168N4O41/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-66(113)99-56(57(110)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)52-127-90-78(122)75(119)82(63(49-104)131-90)135-92-79(123)76(120)81(64(50-105)132-92)134-88-68(97-54(4)108)85(73(117)61(47-102)128-88)138-93-80(124)87(140-95(94(125)126)44-58(111)67(96-53(3)107)86(139-95)70(114)59(112)45-100)83(65(51-106)133-93)136-89-69(98-55(5)109)84(72(116)62(48-103)129-89)137-91-77(121)74(118)71(115)60(46-101)130-91/h20-21,40,42,56-65,67-93,100-106,110-112,114-124H,6-19,22-39,41,43-52H2,1-5H3,(H,96,107)(H,97,108)(H,98,109)(H,99,113)(H,125,126)/b21-20-,42-40+/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]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[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@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC