Ganglioside gt3 (d18:1/16:0)

Structural Information

Molecular Formula

C₇₉H₁₃₈N₄O₃₇

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)O[C@@]3(C[C@@H]([C@H](C(O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H](C(O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H](C(O5)[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/C79H138N4O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-47(92)46(83-56(97)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)42-111-72-65(103)64(102)67(55(41-88)113-72)114-73-66(104)71(61(99)52(38-85)112-73)120-79(76(109)110)36-50(95)59(82-45(5)91)70(119-79)63(101)54(40-87)116-78(75(107)108)35-49(94)58(81-44(4)90)69(118-78)62(100)53(39-86)115-77(74(105)106)34-48(93)57(80-43(3)89)68(117-77)60(98)51(96)37-84/h30,32,46-55,57-73,84-88,92-96,98-104H,6-29,31,33-42H2,1-5H3,(H,80,89)(H,81,90)(H,82,91)(H,83,97)(H,105,106)(H,107,108)(H,109,110)/b32-30+/t46-,47+,48-,49-,50-,51+,52+,53+,54+,55+,57+,58+,59+,60+,61-,62+,63+,64+,65+,66+,67+,68?,69?,70?,71-,72+,73-,77+,78+,79-/m0/s1

InChIKey

PAPKCVKEZBFVFL-BBAOINFDSA-N

Compound name

(2S,4S,5R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R)-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,4S,5S,6R)-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid

Related CIDs

• CID 53481345