LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-3GlcNAcβ1-3(Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0504AY02

Formula

C₉₆H₁₇₀N₄O₄₇

Exact Mass

Calculate m/z

2131.103551

Sum Composition

Hex(5)-HexNAc(3)-Fuc-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)

NPACAEKAVWIYTC-XPKCHTJXSA-N

InChi (Click to copy)

InChI=1S/C96H170N4O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-60(112)100-50(51(111)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)44-130-91-78(127)75(124)81(58(43-107)139-91)141-94-79(128)85(70(119)57(42-106)137-94)145-89-62(98-48(5)109)83(68(117)55(40-104)134-89)143-95-80(129)86(71(120)59(140-95)45-131-88-61(97-47(4)108)82(67(116)54(39-103)133-88)142-93-77(126)73(122)65(114)52(37-101)136-93)146-90-63(99-49(6)110)84(69(118)56(41-105)135-90)144-96-87(74(123)66(115)53(38-102)138-96)147-92-76(125)72(121)64(113)46(3)132-92/h33,35,46,50-59,61-96,101-107,111,113-129H,7-32,34,36-45H2,1-6H3,(H,97,108)(H,98,109)(H,99,110)(H,100,112)/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+,87-,88-,89+,90+,91-,92-,93+,94+,95+,96+/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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC