LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα2-3Galβ1-3GalNAcβ1-4Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0502BM05

Formula

C₈₀H₁₄₆N₂O₃₂

Exact Mass

Calculate m/z

1646.985878

Sum Composition

Hex(4)-HexNAc-Fuc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

WFUKWYAIEKGDRO-MDAMYSIMSA-N

InChi (Click to copy)

InChI=1S/C80H146N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(90)82-49(50(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-103-77-65(98)62(95)70(53(43-85)107-77)112-79-67(100)64(97)71(55(45-87)109-79)113-78-66(99)63(96)69(54(44-86)108-78)111-76-57(81-48(4)88)72(59(92)51(41-83)105-76)114-80-68(101)73(60(93)52(42-84)106-80)110-74-61(94)58(91)47(3)104-75(74)102/h37,39,47,49-55,57-80,83-87,89,91-102H,5-36,38,40-46H2,1-4H3,(H,81,88)(H,82,90)/b39-37+/t47-,49-,50+,51+,52+,53+,54+,55+,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)

O(C[C@]([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@@](O)([H])/C=C/CCCCCCCCCCCCC)[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@@H]([C@@H](O[C@H]5[C@H](O)[C@@H](O[C@@H]6[C@H](O)O[C@@H](C)[C@@H](O)[C@H]6O)[C@@H](O)[C@@H](CO)O5)[C@@H](O)[C@@H](CO)O4)NC(=O)C)[C@@H](CO)O3)[C@@H](CO)O2)[C@@H](CO)O1