LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0505BE02

Formula

C₉₀H₁₆₀N₄O₄₃

Exact Mass

Calculate m/z

1985.045641

Sum Composition

Hex(5)-HexNAc(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)

ZLKJOEMQNMBQBY-PYBSJMGXSA-N

InChi (Click to copy)

InChI=1S/C90H160N4O43/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(107)94-48(49(106)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-122-86-72(118)70(116)79(57(43-102)130-86)134-90-75(121)82(65(111)53(39-98)126-90)137-85-61(93-47(5)105)68(114)78(56(42-101)129-85)133-89-74(120)81(64(110)52(38-97)125-89)136-84-60(92-46(4)104)67(113)77(55(41-100)128-84)132-88-73(119)80(63(109)51(37-96)124-88)135-83-59(91-45(3)103)66(112)76(54(40-99)127-83)131-87-71(117)69(115)62(108)50(36-95)123-87/h32,34,48-57,59-90,95-102,106,108-121H,6-31,33,35-44H2,1-5H3,(H,91,103)(H,92,104)(H,93,105)(H,94,107)/b34-32+/t48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,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-/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](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@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC