EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:153796 - CID 91851466
| Formula | C115H190N8O84 |
| Net Charge | 0 |
| Average Mass | 3028.757 |
| Monoisotopic Mass | 3027.08418 |
| 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](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[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]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[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@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H]1O |
| WURCS | WURCS=2.0/7,15,14/[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][Aad21122h-2a_2-6_5*NCC/3=O][a1221m-1a_1-5]/1-2-3-4-2-5-6-2-5-6-4-2-5-6-7/a4-b1_a6-o1_b4-c1_c3-d1_c6-k1_d2-e1_d6-h1_e4-f1_f3-g2_h4-i1_i6-j2_k2-l1_l4-m1_m6-n2 |
| InChI | InChI=1S/C115H190N8O84/c1-28-62(149)77(164)82(169)103(185-28)180-23-44(148)87(63(150)37(13-124)116-29(2)134)196-100-59(121-34(7)139)74(161)90(49(21-132)189-100)199-106-85(172)95(72(159)52(192-106)25-182-108-97(80(167)67(154)45(17-128)187-108)202-101-60(122-35(8)140)75(162)89(48(20-131)190-101)198-105-84(171)79(166)69(156)54(194-105)27-184-114(111(176)177)11-39(143)56(118-31(4)136)93(205-114)65(152)42(146)15-126)201-109-98(203-102-61(123-36(9)141)76(163)91(50(22-133)191-102)200-107-86(173)96(71(158)46(18-129)186-107)207-115(112(178)179)12-40(144)57(119-32(5)137)94(206-115)66(153)43(147)16-127)81(168)70(157)51(195-109)24-181-99-58(120-33(6)138)73(160)88(47(19-130)188-99)197-104-83(170)78(165)68(155)53(193-104)26-183-113(110(174)175)10-38(142)55(117-30(3)135)92(204-113)64(151)41(145)14-125/h28,37-109,124-133,142-173H,10-27H2,1-9H3,(H,116,134)(H,117,135)(H,118,136)(H,119,137)(H,120,138)(H,121,139)(H,122,140)(H,123,141)(H,174,175)(H,176,177)(H,178,179)/t28-,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+,113+,114+,115-/m0/s1 |
| InChIKey | CLESLBLLGNZBMN-NVPMUJAJSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| CID 91851466 (CHEBI:153796) is a polysaccharide (CHEBI:18154) |