LIPID MAPS

Structure Database (LMSD)

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Common Name

(KDN,Neu5Ac)GD1a 2(d18:1/24:1(15Z))

Systematic Name

KDNα2-3Galβ1-3(NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601CD07

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

Classification

String Representations

InChiKey (Click to copy)

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