LIPID MAPS

Structure Database (LMSD)

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Common Name

sialosylparagloboside(d18:1/22:0)

Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601EF04

Formula

C₇₇H₁₃₉N₃O₃₁

Exact Mass

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1601.939262

Sum Composition

Hex(3)-HexNAc-NeuAc-Cer 40:1;O2

Status

Active (generated by computational methods)

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Classification

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String Representations

InChiKey (Click to copy)

KKIHQZRWTWWTDX-JBUSVAQKSA-N

InChi (Click to copy)

InChI=1S/C77H139N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(91)80-48(49(88)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)45-102-73-64(97)63(96)68(55(44-85)106-73)108-74-65(98)70(60(93)52(41-82)103-74)109-72-58(79-47(4)87)62(95)67(54(43-84)105-72)107-75-66(99)71(61(94)53(42-83)104-75)111-77(76(100)101)39-50(89)57(78-46(3)86)69(110-77)59(92)51(90)40-81/h35,37,48-55,57-75,81-85,88-90,92-99H,5-34,36,38-45H2,1-4H3,(H,78,86)(H,79,87)(H,80,91)(H,100,101)/b37-35+/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@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](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC