Ganglioside gt2 (d18:0/12:0)

Structural Information

Molecular Formula

C₈₄H₁₄₆N₄O₄₂

SMILES

CCCCCCCCCCCCCCC[C@H]([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)CC(=O)C)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[C@@]6(C[C@@H]([C@H](C(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)NC(=O)CCCCCCCCCCC)O

InChI

InChI=1S/C84H146N4O42/c1-7-9-11-13-15-17-18-19-20-22-23-25-27-29-48(99)47(88-58(104)30-28-26-24-21-16-14-12-10-8-2)41-119-77-68(111)67(110)70(56(39-93)121-77)123-78-69(112)75(71(57(40-94)122-78)124-76-46(31-42(3)95)62(105)64(107)53(36-90)120-76)130-84(81(117)118)34-51(102)61(87-45(6)98)74(129-84)66(109)55(38-92)126-83(80(115)116)33-50(101)60(86-44(5)97)73(128-83)65(108)54(37-91)125-82(79(113)114)32-49(100)59(85-43(4)96)72(127-82)63(106)52(103)35-89/h46-57,59-78,89-94,99-103,105-112H,7-41H2,1-6H3,(H,85,96)(H,86,97)(H,87,98)(H,88,104)(H,113,114)(H,115,116)(H,117,118)/t46-,47+,48-,49+,50+,51+,52-,53-,54-,55-,56-,57-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-,71+,72?,73?,74?,75-,76+,77-,78+,82-,83-,84+/m1/s1

InChIKey

QHXLAHDJWZFEDC-POYNKJEFSA-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,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadecoxy]-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 53481298