LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcβ1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0502AZ02

Formula

C₉₂H₁₆₄N₂O₄₈

Exact Mass

Calculate m/z

2065.045368

Sum Composition

Hex(8)-HexNAc-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

QUHQPLQVKQAGRM-GGKOQAQXSA-N

InChi (Click to copy)

InChI=1S/C92H164N2O48/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-56(106)94-45(46(105)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)43-125-85-68(117)66(115)76(54(41-102)133-85)135-86-69(118)67(116)77(55(42-103)134-86)136-87-71(120)79(60(109)49(36-97)127-87)138-89-73(122)81(62(111)51(38-99)129-89)140-91-75(124)83(64(113)53(40-101)131-91)142-92-74(123)82(63(112)52(39-100)132-92)141-90-72(121)80(61(110)50(37-98)130-90)139-88-70(119)78(59(108)48(35-96)128-88)137-84-57(93-44(3)104)65(114)58(107)47(34-95)126-84/h30,32,45-55,57-92,95-103,105,107-124H,4-29,31,33-43H2,1-3H3,(H,93,104)(H,94,106)/b32-30+/t45-,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,57+,58-,59-,60-,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+,92+/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](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]7O[C@H](CO)[C@H](O)[C@H](O[C@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O)[C@H]7O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC