LIPID MAPS

Structure Database (LMSD)

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Common Name

KDN-(2-6)-neolactotetraosylceramide/sialyl-(2-6)-paragloboside(d18:1/24:0)

Systematic Name

KDNα2-6Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601GG05

Formula

C₇₇H₁₄₀N₂O₃₁

Exact Mass

Calculate m/z

1588.944013

Sum Composition

Hex(3)-HexNAc-KDN-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

QMLDTIMNYVJZGE-AGXMRLDLSA-N

InChi (Click to copy)

InChI=1S/C77H140N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-56(88)79-48(49(85)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-101-73-66(97)64(95)69(54(44-83)105-73)108-75-67(98)70(61(92)52(42-81)103-75)109-72-57(78-47(3)84)62(93)68(53(43-82)104-72)107-74-65(96)63(94)60(91)55(106-74)46-102-77(76(99)100)40-50(86)58(89)71(110-77)59(90)51(87)41-80/h36,38,48-55,57-75,80-83,85-87,89-98H,4-35,37,39-46H2,1-3H3,(H,78,84)(H,79,88)(H,99,100)/b38-36+/t48-,49+,50-,51+,52+,53+,54+,55+,57+,58+,59+,60-,61-,62+,63-,64+,65+,66+,67+,68+,69+,70-,71+,72-,73+,74-,75-,77+/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC