LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-3GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0504AX03

Formula

C₉₂H₁₆₄N₄O₄₂

Exact Mass

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1997.082026

Sum Composition

Hex(4)-HexNAc(3)-Fuc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JCCOQBDPEGUAKM-LQTMQIDRSA-N

InChi (Click to copy)

InChI=1S/C92H164N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-60(107)96-51(52(106)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)45-123-88-76(120)74(118)79(58(44-102)131-88)133-90-77(121)82(69(113)57(43-101)129-90)136-86-62(94-49(5)104)80(67(111)55(41-99)127-86)134-91-78(122)83(70(114)59(132-91)46-124-85-61(93-48(4)103)71(115)65(109)53(39-97)126-85)137-87-63(95-50(6)105)81(68(112)56(42-100)128-87)135-92-84(73(117)66(110)54(40-98)130-92)138-89-75(119)72(116)64(108)47(3)125-89/h35,37,47,51-59,61-92,97-102,106,108-122H,7-34,36,38-46H2,1-6H3,(H,93,103)(H,94,104)(H,95,105)(H,96,107)/b37-35+/t47-,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+,87+,88-,89-,90+,91+,92+/m1/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](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC