LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Fuc-GD1b(d18:1/18:0)

Systematic Name

Fucα1-2Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601BI02

Formula

C₉₀H₁₅₈N₄O₄₃

Exact Mass

Calculate m/z

1983.029991

Sum Composition

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

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

KQQQVEHFAPCMGS-ZGNXLXNHSA-N

InChi (Click to copy)

InChI=1S/C90H158N4O43/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(108)94-50(51(104)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-124-83-73(118)71(116)75(58(43-99)128-83)130-85-74(119)80(137-90(88(122)123)38-53(106)62(92-48(5)102)79(136-90)68(113)57(42-98)134-89(87(120)121)37-52(105)61(91-47(4)101)78(135-89)65(110)54(107)39-95)76(59(44-100)129-85)131-82-63(93-49(6)103)77(67(112)56(41-97)126-82)132-86-81(70(115)66(111)55(40-96)127-86)133-84-72(117)69(114)64(109)46(3)125-84/h33,35,46,50-59,61-86,95-100,104-107,109-119H,7-32,34,36-45H2,1-6H3,(H,91,101)(H,92,102)(H,93,103)(H,94,108)(H,120,121)(H,122,123)/b35-33+/t46-,50-,51+,52-,53-,54+,55+,56+,57+,58+,59+,61+,62+,63+,64+,65+,66-,67-,68+,69+,70-,71+,72-,73+,74+,75+,76-,77+,78+,79+,80+,81+,82-,83+,84+,85-,86-,89+,90-/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]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O4)[C@@H](O)[C@@H](O)[C@@H](CO)O3)O)CO)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC