LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0502AG01

Formula

C₈₀H₁₄₃N₃O₃₈

Exact Mass

Calculate m/z

1753.934967

Sum Composition

Hex(5)-HexNAc(2)-Cer 34:1;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)

VPYMJJKUYUVKRT-PWNHDCMOSA-N

InChi (Click to copy)

InChI=1S/C80H143N3O38/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-44(92)43(83-52(93)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)39-108-76-66(105)62(101)70(49(37-88)114-76)118-79-67(106)63(102)71(50(38-89)115-79)119-80-68(107)73(57(96)47(35-86)112-80)121-75-54(82-42(4)91)72(120-78-65(104)61(100)56(95)46(34-85)111-78)58(97)51(116-75)40-109-74-53(81-41(3)90)59(98)69(48(36-87)113-74)117-77-64(103)60(99)55(94)45(33-84)110-77/h29,31,43-51,53-80,84-89,92,94-107H,5-28,30,32-40H2,1-4H3,(H,81,90)(H,82,91)(H,83,93)/b31-29+/t43-,44+,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+,77-,78-,79-,80+/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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC