LIPID MAPS

In-Silico Structure Database (LMISSD)

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Systematic Name

Galβ1-3(GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)

LM ID

LMSP0502AF03

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

1647.944742

Formula

C₇₈H₁₄₁N₃O₃₃

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MDLMOL SDF CSV TSV PNG

MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)

AZUIMFPMQKGLJB-LEFYAWBISA-N

InChi (Click to copy)

InChI=1S/C78H141N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(90)81-46(47(89)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-103-75-66(100)63(97)69(51(40-85)108-75)111-77-67(101)64(98)70(52(41-86)109-77)112-78-68(102)72(59(93)50(39-84)107-78)114-74-56(80-45(4)88)71(113-76-65(99)62(96)58(92)49(38-83)106-76)60(94)53(110-74)43-104-73-55(79-44(3)87)61(95)57(91)48(37-82)105-73/h33,35,46-53,55-78,82-86,89,91-102H,5-32,34,36-43H2,1-4H3,(H,79,87)(H,80,88)(H,81,90)/b35-33+/t46-,47+,48?,49?,50?,51?,52?,53?,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)

CC(=O)NC1[C@@H](OC(CO)[C@@H](O)[C@@H]1O)OCC1O[C@@H](O[C@@H]2C(O)[C@H](O[C@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]4O)C(O)[C@H]3O)OC(CO)[C@@H]2O)C(NC(C)=O)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H]1O