LIPID MAPS

Structure Database (LMSD)

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Common Name

9-O-acetyl GTb1(d18:1/18:0)

Systematic Name

NeuAcα2-3Galβ1-3GalNAcβ1-4(9-OAc-NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601BL02

Formula

C₉₇H₁₆₇N₅O₄₈

Exact Mass

Calculate m/z

2170.078065

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

RJRKCWXQTBEUNE-PYNAMTCNSA-N

InChi (Click to copy)

InChI=1S/C97H167N5O48/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-66(120)102-54(55(114)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)47-137-89-77(127)76(126)80(64(45-107)140-89)142-91-79(129)87(150-97(94(134)135)40-58(117)69(100-51(5)111)85(148-97)75(125)63(44-106)145-95(92(130)131)38-56(115)68(99-50(4)110)84(146-95)72(122)60(119)48-136-53(7)113)81(65(46-108)141-91)143-88-70(101-52(6)112)82(73(123)61(42-104)138-88)144-90-78(128)86(74(124)62(43-105)139-90)149-96(93(132)133)39-57(116)67(98-49(3)109)83(147-96)71(121)59(118)41-103/h34,36,54-65,67-91,103-108,114-119,121-129H,8-33,35,37-48H2,1-7H3,(H,98,109)(H,99,110)(H,100,111)(H,101,112)(H,102,120)(H,130,131)(H,132,133)(H,134,135)/b36-34+/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]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](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)[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)COC(=O)C)[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