Molecule ID: 45266509

IUPAC Name: [(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5R,6R)-4-[(2R,3R,4S,5R,6R)-4-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[(2S,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6E,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] hydrogen phosphate

Description: The molecule is a dolichyl diphosphooligosaccharide compound consisting of a branched tetradecasaccharide attached to the dolichyl chain via a diphosphate linkage. It has a role as a mouse metabolite.

SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCC(C)CCOP(=O)(O)OP(=O)(O)O[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]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]5O)[C@@H](O)[C@H](O[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]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@H](O)[C@H]1N=C(C)O

SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch3][Ring1][C][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][P][Ring2][O][C@@H1][O][C@H1][Branch2][Branch2][=Branch2][C][O][C@H1][O][C@H1][Branch2][Ring2][O][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@@H1][Ring2][Branch1][=Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch2][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][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][=N][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][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][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Ring2][Ring1][S][O][C@@H1][Ring2][Ring2][O][O][C@@H1][Ring2][#Branch2][Ring1][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch2][=C][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][O][N][N][=C][Branch1][C][C][O]

InChI: InChI=1S/C113H192N2O77P2/c1-37(2)13-9-14-38(3)15-10-16-39(4)17-11-18-40(5)19-12-20-41(6)21-22-165-193(159,160)192-194(161,162)191-101-59(115-43(8)129)71(141)89(53(32-125)175-101)180-100-58(114-42(7)128)70(140)90(52(31-124)174-100)181-110-88(158)96(69(139)57(179-110)36-164-103-85(155)95(184-107-84(154)79(149)92(55(34-127)177-107)183-105-81(151)73(143)61(131)45(24-117)167-105)68(138)56(178-103)35-163-102-83(153)78(148)91(54(33-126)176-102)182-104-80(150)72(142)60(130)44(23-116)166-104)187-112-99(77(147)65(135)48(27-120)172-112)190-113-98(76(146)64(134)49(28-121)173-113)189-109-86(156)93(66(136)50(29-122)170-109)185-108-87(157)94(67(137)51(30-123)169-108)186-111-97(75(145)63(133)47(26-119)171-111)188-106-82(152)74(144)62(132)46(25-118)168-106/h13,15,17,19,41,44-113,116-127,130-158H,9-12,14,16,18,20-36H2,1-8H3,(H,114,128)(H,115,129)(H,159,160)(H,161,162)/b38-15+,39-17+,40-19+/t41?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76+,77+,78-,79-,80+,81+,82-,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-/m1/s1

Molecular Properties:
- Polar Surface Area: 1240.0 Ų
- LogP: -19.1