LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

(KDN,Neu5Ac)GD1a 2(d18:1/26:1(17Z))

Systematic Name

KDNα2-3Galβ1-3(NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601CD08

Formula

C₉₀H₁₅₉N₃O₃₉

Exact Mass

Calculate m/z

1906.055082

Sum Composition

Hex(3)-HexNAc-NeuAc-KDN-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

DUBVPYFMYPBHPP-ZJPBBISQSA-N

InChi (Click to copy)

InChI=1S/C90H159N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-64(106)93-54(55(101)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)50-121-84-74(114)72(112)78(61(48-97)124-84)128-85-75(115)73(113)77(62(49-98)125-85)127-83-66(92-53(4)100)79(71(111)63(126-83)51-122-89(87(117)118)43-56(102)65(91-52(3)99)80(130-89)68(108)58(104)45-94)129-86-76(116)82(70(110)60(47-96)123-86)132-90(88(119)120)44-57(103)67(107)81(131-90)69(109)59(105)46-95/h19-20,39,41,54-63,65-86,94-98,101-105,107-116H,5-18,21-38,40,42-51H2,1-4H3,(H,91,99)(H,92,100)(H,93,106)(H,117,118)(H,119,120)/b20-19-,41-39+/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70-,71-,72+,73+,74+,75+,76+,77-,78+,79+,80+,81+,82-,83-,84+,85-,86-,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]3O[C@H](CO[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC