LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0502AN04

Formula

C₇₆H₁₃₉NO₃₃

Exact Mass

Calculate m/z

1593.922944

Sum Composition

Hex(6)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

DBPDJYNQAGHLMG-KEVDHISWSA-N

InChi (Click to copy)

InChI=1S/C76H139NO33/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-52(85)77-44(45(84)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)43-99-71-61(94)58(91)66(50(41-82)104-71)106-73-62(95)59(92)67(51(42-83)105-73)107-74-63(96)69(55(88)47(38-79)101-74)109-76-65(98)70(56(89)49(40-81)103-76)110-75-64(97)68(54(87)48(39-80)102-75)108-72-60(93)57(90)53(86)46(37-78)100-72/h33,35,44-51,53-76,78-84,86-98H,3-32,34,36-43H2,1-2H3,(H,77,85)/b35-33+/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](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC