LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-3(Fucα1-4)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0504BT02

Formula

C₈₈H₁₅₇N₃O₄₁

Exact Mass

Calculate m/z

1912.029262

Sum Composition

Hex(4)-HexNAc(2)-Fuc(2)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

ACOJXDWKMOZYQS-LBBBRZSASA-N

InChi (Click to copy)

InChI=1S/C88H157N3O41/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-56(101)91-48(49(100)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)43-117-83-71(114)67(110)74(53(40-95)125-83)126-87-72(115)79(62(105)51(38-93)121-87)131-82-58(90-47(6)99)78(76(55(42-97)124-82)128-85-69(112)65(108)60(103)45(4)119-85)130-88-73(116)80(63(106)52(39-94)122-88)132-81-57(89-46(5)98)77(129-86-70(113)66(109)61(104)50(37-92)120-86)75(54(41-96)123-81)127-84-68(111)64(107)59(102)44(3)118-84/h33,35,44-45,48-55,57-88,92-97,100,102-116H,7-32,34,36-43H2,1-6H3,(H,89,98)(H,90,99)(H,91,101)/b35-33+/t44-,45-,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+/m1/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](C)[C@@H](O)[C@@H](O)[C@@H]4O)[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](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC