LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galβ1-3(GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0502AF02

Formula

C₇₆H₁₃₇N₃O₃₃

Exact Mass

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1619.913442

Sum Composition

Hex(4)-HexNAc(2)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

Reactions

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String Representations

InChiKey (Click to copy)

LMOCBTQRNUIKIO-JGGFUDNRSA-N

InChi (Click to copy)

InChI=1S/C76H137N3O33/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(88)79-44(45(87)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-101-73-64(98)61(95)67(49(38-83)106-73)109-75-65(99)62(96)68(50(39-84)107-75)110-76-66(100)70(57(91)48(37-82)105-76)112-72-54(78-43(4)86)69(111-74-63(97)60(94)56(90)47(36-81)104-74)58(92)51(108-72)41-102-71-53(77-42(3)85)59(93)55(89)46(35-80)103-71/h31,33,44-51,53-76,80-84,87,89-100H,5-30,32,34-41H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b33-31+/t44-,45+,46+,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60-,61+,62+,63+,64+,65+,66+,67+,68-,69+,70-,71+,72-,73+,74-,75-,76+/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@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC