LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601EP01

Formula

C₉₃H₁₆₃N₅O₄₇

Exact Mass

Calculate m/z

2102.05185

Sum Composition

Hex(4)-HexNAc(3)-NeuGc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

OCMRNKQNBLCVCP-LKKPNKAXSA-N

InChi (Click to copy)

InChI=1S/C93H163N5O47/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-49(110)48(97-59(113)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)43-130-88-74(124)73(123)80(57(41-105)137-88)141-89-75(125)82(67(117)53(37-101)133-89)142-86-63(95-46(4)108)71(121)78(55(39-103)135-86)139-90-76(126)83(69(119)58(138-90)44-131-85-62(94-45(3)107)70(120)66(116)52(36-100)132-85)143-87-64(96-47(5)109)72(122)79(56(40-104)136-87)140-91-77(127)84(68(118)54(38-102)134-91)145-93(92(128)129)34-50(111)61(98-60(114)42-106)81(144-93)65(115)51(112)35-99/h30,32,48-58,61-91,99-106,110-112,115-127H,6-29,31,33-44H2,1-5H3,(H,94,107)(H,95,108)(H,96,109)(H,97,113)(H,98,114)(H,128,129)/b32-30+/t48-,49+,50-,51+,52+,53+,54+,55+,56+,57+,58+,61+,62+,63+,64+,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-,90-,91-,93-/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C7)C(O)=O)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC