LIPID MAPS

Structure Database (LMSD)

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Common Name

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

Systematic Name

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

Synonyms

LM ID

LMSP0601DI08

Formula

C₈₈H₁₅₆N₂O₃₉

Exact Mass

Calculate m/z

1865.028533

Sum Composition

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

NRBYFEGEPXZRLB-ZUFUWIDESA-N

InChi (Click to copy)

InChI=1S/C88H156N2O39/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-62(102)90-52(53(97)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)49-118-82-72(111)70(109)76(59(47-94)121-82)125-83-73(112)71(110)75(60(48-95)122-83)124-81-63(89-51(3)96)77(69(108)61(123-81)50-119-87(85(114)115)42-54(98)64(103)78(127-87)66(105)56(100)44-91)126-84-74(113)80(68(107)58(46-93)120-84)129-88(86(116)117)43-55(99)65(104)79(128-88)67(106)57(101)45-92/h18-19,38,40,52-61,63-84,91-95,97-101,103-113H,4-17,20-37,39,41-50H2,1-3H3,(H,89,96)(H,90,102)(H,114,115)(H,116,117)/b19-18-,40-38+/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](O)[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