LIPID MAPS

Structure Database (LMSD)

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Common Name

KDN(2-6)lactotetraosylceramide(d18:1/26:1(17Z))

Systematic Name

KDNα2-6Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601EC08

Formula

C₇₉H₁₄₂N₂O₃₁

Exact Mass

Calculate m/z

1614.959663

Sum Composition

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

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JSATUTCOILCVKM-NIZGZDOJSA-N

InChi (Click to copy)

InChI=1S/C79H142N2O31/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-58(90)81-50(51(87)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-103-75-68(99)66(97)70(56(46-85)107-75)109-77-69(100)72(64(95)55(45-84)106-77)111-74-59(80-49(3)86)71(63(94)54(44-83)105-74)110-76-67(98)65(96)62(93)57(108-76)48-104-79(78(101)102)42-52(88)60(91)73(112-79)61(92)53(89)43-82/h18-19,38,40,50-57,59-77,82-85,87-89,91-100H,4-17,20-37,39,41-48H2,1-3H3,(H,80,86)(H,81,90)(H,101,102)/b19-18-,40-38+/t50-,51+,52-,53+,54+,55+,56+,57+,59+,60+,61+,62-,63+,64-,65-,66+,67+,68+,69+,70+,71+,72-,73+,74-,75+,76-,77-,79+/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](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]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC