Molecule ID: 90659787

IUPAC 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

Description: The molecule is a sialotriaosylceramide consisting of the hexasaccharide beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc attached to the primary hydroxy function of ceramide(d18:1/16:0). It has a role as a mouse metabolite. It derives from a hexadecanoic acid.

SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@@H](CO)O[C@]5(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O5)O4)O3)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCC

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][=N][=N][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][N][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@H1][Branch2][=Branch2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][#Branch1][#Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Branch1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][O][Ring2][Ring2][Branch2][O][Ring2][Branch1][N][C@H1][Ring2][#Branch1][Ring2][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch1][#C][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]

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

Molecular Properties:
- Polar Surface Area: 753.0 Ų
- LogP: -0.4