LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα2-3GlcNAcβ1-6GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0502BH02

Formula

C₇₆H₁₃₇N₃O₃₂

Exact Mass

Calculate m/z

1603.918527

Sum Composition

Hex(3)-HexNAc(2)-Fuc-Cer 36:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

FDVCGKNROPHSFA-YZNIVCSNSA-N

InChi (Click to copy)

InChI=1S/C76H137N3O32/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(87)79-45(46(86)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)40-100-74-63(96)61(94)66(49(38-82)105-74)109-75-64(97)62(95)67(50(39-83)106-75)110-76-65(98)69(58(91)48(37-81)104-76)111-73-53(77-43(4)84)59(92)56(89)51(107-73)41-101-72-54(78-44(5)85)68(57(90)47(36-80)103-72)108-70-60(93)55(88)42(3)102-71(70)99/h32,34,42,45-51,53-76,80-83,86,88-99H,6-31,33,35-41H2,1-5H3,(H,77,84)(H,78,85)(H,79,87)/b34-32+/t42-,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]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]4[C@@H]([C@@H](O)[C@@H](O)[C@@H](CO[C@H]5[C@@H]([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)NC(=O)C)O4)NC(C)=O)[C@@H](O)[C@@H](CO)O3)[C@@H](CO)O2)[C@@H](CO)O1)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC