LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3GalNAcβ1-3Galα1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0506AL01

Formula

C₇₆H₁₃₆N₄O₃₃

Exact Mass

Calculate m/z

1632.908691

Sum Composition

Hex(3)-HexNAc(3)-Cer 34:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

BZLFLNUAVZXXSQ-TUTWXVOTSA-N

InChi (Click to copy)

InChI=1S/C76H136N4O33/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(89)44(80-52(90)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-102-74-64(99)63(98)67(50(38-85)108-74)110-76-66(101)70(60(95)51(109-76)40-103-71-53(77-41(3)86)61(96)56(91)46(34-81)104-71)113-75-65(100)69(59(94)49(37-84)107-75)112-73-55(79-43(5)88)68(58(93)48(36-83)106-73)111-72-54(78-42(4)87)62(97)57(92)47(35-82)105-72/h30,32,44-51,53-76,81-85,89,91-101H,6-29,31,33-40H2,1-5H3,(H,77,86)(H,78,87)(H,79,88)(H,80,90)/b32-30+/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](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]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC