LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-8NeuAcα2-8NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601ET03

Formula

C₉₇H₁₆₉N₅O₄₇

Exact Mass

Calculate m/z

2156.0988

Sum Composition

Hex(3)-HexNAc-NeuAc(3)-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)

SUNJXCXXRJLORT-RNDPIWPNSA-N

InChi (Click to copy)

InChI=1S/C97H169N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-66(119)102-54(55(114)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)49-136-89-78(127)77(126)82(65(48-109)140-89)142-90-79(128)86(72(121)60(43-104)137-90)143-88-70(101-53(6)113)76(125)81(64(47-108)139-88)141-91-80(129)87(73(122)61(44-105)138-91)149-97(94(134)135)41-58(117)69(100-52(5)112)85(148-97)75(124)63(46-107)145-96(93(132)133)40-57(116)68(99-51(4)111)84(147-96)74(123)62(45-106)144-95(92(130)131)39-56(115)67(98-50(3)110)83(146-95)71(120)59(118)42-103/h35,37,54-65,67-91,103-109,114-118,120-129H,7-34,36,38-49H2,1-6H3,(H,98,110)(H,99,111)(H,100,112)(H,101,113)(H,102,119)(H,130,131)(H,132,133)(H,134,135)/b37-35+/t54-,55+,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,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-,95+,96+,97-/m0/s1

SMILES (Click to copy)

[C@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@H]1[C@H](NC(C)=O)[C@@H](O)[C@H]([C@@H](CO)O1)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]1(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O[C@]2(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@H](O[C@]3(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O)O)(O3)[H])NC(C)=O)O)CO)O)(O2)[H])NC(C)=O)O)O)(O1)[H])NC(C)=O)O)O)CO)O)O)O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC