LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3(NeuAcα2-8NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601CS02

Formula

C₉₅H₁₆₅N₅O₄₇

Exact Mass

Calculate m/z

2128.0675

Sum Composition

Hex(3)-HexNAc-NeuAc(3)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

IPHJVURAXLFLHS-HSYKZSISSA-N

InChi (Click to copy)

InChI=1S/C95H165N5O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(117)100-52(53(111)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)46-134-87-76(125)74(123)80(61(44-105)137-87)141-88-77(126)75(124)79(62(45-106)138-88)140-86-68(99-51(6)110)81(142-89-78(127)85(71(120)59(42-103)136-89)147-95(92(132)133)39-56(114)66(97-49(4)108)83(146-95)70(119)58(116)41-102)73(122)63(139-86)47-135-93(90(128)129)37-54(112)67(98-50(5)109)84(144-93)72(121)60(43-104)143-94(91(130)131)38-55(113)65(96-48(3)107)82(145-94)69(118)57(115)40-101/h33,35,52-63,65-89,101-106,111-116,118-127H,7-32,34,36-47H2,1-6H3,(H,96,107)(H,97,108)(H,98,109)(H,99,110)(H,100,117)(H,128,129)(H,130,131)(H,132,133)/b35-33+/t52-,53+,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70+,71-,72+,73-,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84+,85-,86-,87+,88-,89-,93+,94+,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@]4(O[C@@]([H])([C@H](O)[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)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC