LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

KDN-(2-6)-neolactotetraosylceramide/sialyl-(2-6)-paragloboside(d18:1/22:0)

Systematic Name

KDNα2-6Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601GG04

Formula

C₇₅H₁₃₆N₂O₃₁

Exact Mass

Calculate m/z

1560.912713

Sum Composition

Hex(3)-HexNAc-KDN-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

KKZPPEVYMZJHML-QQZJFSFSSA-N

InChi (Click to copy)

InChI=1S/C75H136N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-54(86)77-46(47(83)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)43-99-71-64(95)62(93)67(52(42-81)103-71)106-73-65(96)68(59(90)50(40-79)101-73)107-70-55(76-45(3)82)60(91)66(51(41-80)102-70)105-72-63(94)61(92)58(89)53(104-72)44-100-75(74(97)98)38-48(84)56(87)69(108-75)57(88)49(85)39-78/h34,36,46-53,55-73,78-81,83-85,87-96H,4-33,35,37-44H2,1-3H3,(H,76,82)(H,77,86)(H,97,98)/b36-34+/t46-,47+,48-,49+,50+,51+,52+,53+,55+,56+,57+,58-,59-,60+,61-,62+,63+,64+,65+,66+,67+,68-,69+,70-,71+,72-,73-,75+/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@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C5)C(O)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC