LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0505CA06

Formula

C₁₃₈H₂₄₂N₆O₇₃

Exact Mass

Calculate m/z

3151.540889

Sum Composition

Hex(9)-HexNAc(5)-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

YLMPSAPETAJOCM-PEJQXHLYSA-N

InChi (Click to copy)

InChI=1S/C138H242N6O73/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-82(163)144-66(67(162)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)58-190-130-108(184)104(180)119(79(57-156)204-130)212-136-109(185)120(91(167)71(49-148)198-136)213-127-85(141-63(5)159)99(175)117(77(55-154)201-127)210-137-113(189)124(94(170)80(205-137)59-191-125-83(139-61(3)157)96(172)114(74(52-151)199-125)207-131-105(181)101(177)88(164)68(46-145)193-131)215-129-87(143-65(7)161)100(176)118(78(56-155)203-129)211-138-112(188)123(214-128-86(142-64(6)160)98(174)116(76(54-153)202-128)209-135-111(187)122(93(169)73(51-150)197-135)217-133-107(183)103(179)90(166)70(48-147)195-133)95(171)81(206-138)60-192-126-84(140-62(4)158)97(173)115(75(53-152)200-126)208-134-110(186)121(92(168)72(50-149)196-134)216-132-106(182)102(178)89(165)69(47-146)194-132/h42,44,66-81,83-138,145-156,162,164-189H,8-41,43,45-60H2,1-7H3,(H,139,157)(H,140,158)(H,141,159)(H,142,160)(H,143,161)(H,144,163)/b44-42+/t66-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,83+,84+,85+,86+,87+,88-,89-,90-,91-,92-,93-,94-,95-,96+,97+,98+,99+,100+,101-,102-,103-,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120-,121-,122-,123-,124-,125+,126+,127-,128-,129-,130+,131-,132+,133+,134-,135-,136-,137-,138-/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[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]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC