LIPID MAPS

Structure Database (LMSD)

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Common Name

9-O-acetyl GTb1(d18:1/16:0)

Systematic Name

NeuAcα2-3Galβ1-3GalNAcβ1-4(9-OAc-NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601BL01

Formula

C₉₅H₁₆₃N₅O₄₈

Exact Mass

Calculate m/z

2142.046765

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

FVTVEJKXQQWFAS-VBZNSBCESA-N

InChi (Click to copy)

InChI=1S/C95H163N5O48/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-53(112)52(100-64(118)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)45-135-87-75(125)74(124)78(62(43-105)138-87)140-89-77(127)85(148-95(92(132)133)38-56(115)67(98-49(5)109)83(146-95)73(123)61(42-104)143-93(90(128)129)36-54(113)66(97-48(4)108)82(144-93)70(120)58(117)46-134-51(7)111)79(63(44-106)139-89)141-86-68(99-50(6)110)80(71(121)59(40-102)136-86)142-88-76(126)84(72(122)60(41-103)137-88)147-94(91(130)131)37-55(114)65(96-47(3)107)81(145-94)69(119)57(116)39-101/h32,34,52-63,65-89,101-106,112-117,119-127H,8-31,33,35-46H2,1-7H3,(H,96,107)(H,97,108)(H,98,109)(H,99,110)(H,100,118)(H,128,129)(H,130,131)(H,132,133)/b34-32+/t52-,53+,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,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-,93+,94-,95-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC