LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0506AM02

Formula

C₇₆H₁₃₇N₃O₃₃

Exact Mass

Calculate m/z

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

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

GGRUYVIBAOGSKJ-YNRFZHLISA-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)69(49(38-83)106-73)111-76-66(100)70(112-74-63(97)60(94)56(90)47(36-81)104-74)57(91)51(108-76)41-102-71-54(78-43(4)86)59(93)67(48(37-82)105-71)110-75-65(99)62(96)68(50(39-84)107-75)109-72-53(77-42(3)85)58(92)55(89)46(35-80)103-72/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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC