Beta-galnac-(1->4)-[alpha-neu5ac-(2->8)-alpha-neu5ac-(2->8)-alpha-neu5ac-(2->3)]-beta-gal-(1->4)-beta-glc-(1->1')-cer(d18:1/16:0)

Structural Information

Molecular Formula

C₈₇H₁₅₁N₅O₄₂

SMILES

CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C87H151N5O42/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(103)49(92-60(108)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)44-123-80-71(115)70(114)73(58(42-97)125-80)127-81-72(116)78(74(59(43-98)126-81)128-79-64(91-48(6)102)69(113)66(110)55(39-94)124-79)134-87(84(121)122)37-53(106)63(90-47(5)101)77(133-87)68(112)57(41-96)130-86(83(119)120)36-52(105)62(89-46(4)100)76(132-86)67(111)56(40-95)129-85(82(117)118)35-51(104)61(88-45(3)99)75(131-85)65(109)54(107)38-93/h31,33,49-59,61-81,93-98,103-107,109-116H,7-30,32,34-44H2,1-6H3,(H,88,99)(H,89,100)(H,90,101)(H,91,102)(H,92,108)(H,117,118)(H,119,120)(H,121,122)/b33-31+/t49-,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-,85+,86+,87-/m0/s1

InChIKey

VEQIRBNQLSOJBN-WQAKHMPDSA-N

Compound name

(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid

Related CIDs

• CID 90659787