LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3(NeuAcα2-8NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601CS03

Formula

C₉₇H₁₆₉N₅O₄₇

Exact Mass

Calculate m/z

2156.0988

Sum Composition

Hex(3)-HexNAc-NeuAc(3)-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

GCBAOZFXMQKLOW-FXXRRTAKSA-N

InChi (Click to copy)

InChI=1S/C97H169N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-66(119)102-54(55(113)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)48-136-89-78(127)76(125)82(63(46-107)139-89)143-90-79(128)77(126)81(64(47-108)140-90)142-88-70(101-53(6)112)83(144-91-80(129)87(73(122)61(44-105)138-91)149-97(94(134)135)41-58(116)68(99-51(4)110)85(148-97)72(121)60(118)43-104)75(124)65(141-88)49-137-95(92(130)131)39-56(114)69(100-52(5)111)86(146-95)74(123)62(45-106)145-96(93(132)133)40-57(115)67(98-50(3)109)84(147-96)71(120)59(117)42-103/h35,37,54-65,67-91,103-108,113-118,120-129H,7-34,36,38-49H2,1-6H3,(H,98,109)(H,99,110)(H,100,111)(H,101,112)(H,102,119)(H,130,131)(H,132,133)(H,134,135)/b37-35+/t54-,55+,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-,95+,96+,97-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC