LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601CM02

Formula

C₉₆H₁₆₈N₄O₄₈

Exact Mass

Calculate m/z

2145.082816

Sum Composition

Hex(4)-HexNAc-Fuc-NeuAc(2)-Cer 36:1;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)

DNAFDPGJZARPDW-WCOJJHGJSA-N

InChi (Click to copy)

InChI=1S/C96H168N4O48/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-62(115)100-51(52(111)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)46-133-88-77(127)74(124)79(60(44-106)138-88)140-91-78(128)85(148-96(94(131)132)38-54(113)64(98-49(5)109)83(147-96)71(121)59(43-105)145-95(93(129)130)37-53(112)63(97-48(4)108)82(146-95)67(117)55(114)39-101)80(61(45-107)139-91)141-87-65(99-50(6)110)81(69(119)57(41-103)135-87)142-92-86(144-89-75(125)72(122)66(116)47(3)134-89)84(70(120)58(42-104)137-92)143-90-76(126)73(123)68(118)56(40-102)136-90/h33,35,47,51-61,63-92,101-107,111-114,116-128H,7-32,34,36-46H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,115)(H,129,130)(H,131,132)/b35-33+/t47-,51-,52+,53-,54-,55+,56+,57+,58+,59+,60+,61+,63+,64+,65+,66+,67+,68-,69-,70-,71+,72+,73-,74+,75-,76+,77+,78+,79+,80-,81+,82+,83+,84-,85+,86+,87-,88+,89+,90-,91-,92-,95+,96-/m0/s1

SMILES (Click to copy)

[C@](CO[C@@H]1O[C@H](CO)[C@H]([C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2NC(C)=O)O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@@H](O)[C@@H](CO)O2)O)CO)[C@H](O[C@]2(O[C@@]([H])([C@H](O)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C2)C(O)=O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC