LIPID MAPS

Structure Database (LMSD)

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Common Name

GT1ba(d18:1/18:0)

Systematic Name

Galβ1-3(NeuAcα2-6)GalNAcβ1-4(NeuGcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601CF02

Formula

C₉₅H₁₆₅N₅O₄₈

Exact Mass

Calculate m/z

2144.062415

Sum Composition

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

MZJIGAHRKYKVHR-IZCAZPPQSA-N

InChi (Click to copy)

InChI=1S/C95H165N5O48/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-63(117)99-51(52(111)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)46-135-87-77(127)75(125)79(60(43-105)138-87)141-89-78(128)85(148-95(92(133)134)38-54(113)66(97-49(4)109)84(147-95)72(122)59(42-104)144-94(91(131)132)37-55(114)67(100-64(118)45-107)83(146-94)70(120)57(116)40-102)80(61(44-106)139-89)142-86-68(98-50(5)110)81(143-88-76(126)74(124)71(121)58(41-103)137-88)73(123)62(140-86)47-136-93(90(129)130)36-53(112)65(96-48(3)108)82(145-93)69(119)56(115)39-101/h32,34,51-62,65-89,101-107,111-116,119-128H,6-31,33,35-47H2,1-5H3,(H,96,108)(H,97,109)(H,98,110)(H,99,117)(H,100,118)(H,129,130)(H,131,132)(H,133,134)/b34-32+/t51-,52+,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,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]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)O)CO[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](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C4)C(O)=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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC