LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0502AW02

Formula

C₇₈H₁₄₁NO₃₈

Exact Mass

Calculate m/z

1699.913169

Sum Composition

Hex(7)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

VKTJEOOUGZCOQO-IRSGJGGTSA-N

InChi (Click to copy)

InChI=1S/C78H141NO38/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-50(88)79-41(42(87)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)40-104-72-60(98)57(95)66(48(38-85)110-72)112-74-61(99)58(96)67(49(39-86)111-74)113-75-62(100)69(53(91)44(34-81)106-75)115-77-64(102)71(55(93)46(36-83)108-77)117-78-65(103)70(54(92)47(37-84)109-78)116-76-63(101)68(52(90)45(35-82)107-76)114-73-59(97)56(94)51(89)43(33-80)105-73/h29,31,41-49,51-78,80-87,89-103H,3-28,30,32-40H2,1-2H3,(H,79,88)/b31-29+/t41-,42+,43+,44+,45+,46+,47+,48+,49+,51-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74-,75+,76+,77+,78+/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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC