EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:154047 - CID 91862120
| Formula | C110H185N7O80 |
| Net Charge | 0 |
| Average Mass | 2885.659 |
| Monoisotopic Mass | 2884.06232 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O)[C@H](CO)NC(C)=O)[C@H](O)CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[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]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H]1O |
| WURCS | WURCS=2.0/6,16,15/[h2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5][a1221m-1a_1-5]/1-2-3-4-2-5-2-5-2-5-4-2-5-2-5-6/a4-b1_a6-p1_b4-c1_c3-d1_c6-k1_d2-e1_d4-i1_e4-f1_f3-g1_g4-h1_i4-j1_k2-l1_k6-n1_l4-m1_n4-o1 |
| InChI | InChI=1S/C110H185N7O80/c1-25-55(139)70(154)76(160)102(171-25)168-22-34(138)84(56(140)33(9-118)111-26(2)131)186-97-50(113-28(4)133)65(149)90(44(19-128)178-97)193-108-83(167)93(63(147)48(184-108)24-170-109-94(196-100-53(116-31(7)136)68(152)88(43(18-127)181-100)191-106-80(164)74(158)60(144)38(13-122)175-106)75(159)61(145)47(185-109)23-169-96-49(112-27(3)132)64(148)85(40(15-124)177-96)188-103-77(161)71(155)57(141)35(10-119)172-103)195-110-95(81(165)91(46(21-130)183-110)187-98-51(114-29(5)134)66(150)86(41(16-125)179-98)189-104-78(162)72(156)58(142)36(11-120)173-104)197-101-54(117-32(8)137)69(153)89(45(20-129)182-101)192-107-82(166)92(62(146)39(14-123)176-107)194-99-52(115-30(6)135)67(151)87(42(17-126)180-99)190-105-79(163)73(157)59(143)37(12-121)174-105/h25,33-110,118-130,138-167H,9-24H2,1-8H3,(H,111,131)(H,112,132)(H,113,133)(H,114,134)(H,115,135)(H,116,136)(H,117,137)/t25-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,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+/m0/s1 |
| InChIKey | VGUMHZIDPWOSSS-HZXKZNBGSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| CID 91862120 (CHEBI:154047) is a carbohydrates and carbohydrate derivatives (CHEBI:78616) |