LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα2-3GlcNAcβ1-6GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0502BH04

Formula

C₈₀H₁₄₅N₃O₃₂

Exact Mass

Calculate m/z

1659.981127

Sum Composition

Hex(3)-HexNAc(2)-Fuc-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

BVQQMNHBHDQLKP-XVKLVPTBSA-N

InChi (Click to copy)

InChI=1S/C80H145N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-56(91)83-49(50(90)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)44-104-78-67(100)65(98)70(53(42-86)109-78)113-79-68(101)66(99)71(54(43-87)110-79)114-80-69(102)73(62(95)52(41-85)108-80)115-77-57(81-47(4)88)63(96)60(93)55(111-77)45-105-76-58(82-48(5)89)72(61(94)51(40-84)107-76)112-74-64(97)59(92)46(3)106-75(74)103/h36,38,46,49-55,57-80,84-87,90,92-103H,6-35,37,39-45H2,1-5H3,(H,81,88)(H,82,89)(H,83,91)/b38-36+/t46-,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)

[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC