LIPID MAPS

Structure Database (LMSD)

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Common Name

KDN)GD1a(d18:1/24:1(15Z))

Systematic Name

NeuAcα2-3Galβ1-3GalNAcβ1-4(KDNα2-3)Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601CC07

Formula

C₈₈H₁₅₅N₃O₃₉

Exact Mass

Calculate m/z

1878.023782

Sum Composition

Hex(3)-HexNAc-NeuAc-KDN-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

RJYZBBRKCBOGIK-LNAXJYHRSA-N

InChi (Click to copy)

InChI=1S/C88H155N3O39/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-62(105)91-52(53(100)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)49-119-82-71(112)70(111)74(60(47-96)122-82)124-84-73(114)80(130-88(86(117)118)42-55(102)65(106)78(128-88)67(108)57(104)44-93)75(61(48-97)123-84)125-81-64(90-51(4)99)76(68(109)58(45-94)120-81)126-83-72(113)79(69(110)59(46-95)121-83)129-87(85(115)116)41-54(101)63(89-50(3)98)77(127-87)66(107)56(103)43-92/h19-20,37,39,52-61,63-84,92-97,100-104,106-114H,5-18,21-36,38,40-49H2,1-4H3,(H,89,98)(H,90,99)(H,91,105)(H,115,116)(H,117,118)/b20-19-,39-37+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67+,68-,69-,70+,71+,72+,73+,74+,75-,76+,77+,78+,79-,80+,81-,82+,83-,84-,87-,88-/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@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC