EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:147113 - CID 91845770
| 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)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](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[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]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[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@]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]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]/1-2-3-4-2-5-6-2-7-5-6-4-2-5-6/a4-b1_b4-c1_c3-d1_c6-l1_d2-e1_d4-h1_e4-f1_f6-g2_h3-i1_h4-j1_j3-k2_l2-m1_m4-n1_n6-o2 |
| InChI | InChI=1S/C115H190N8O84/c1-28-62(151)75(164)79(168)103(183-28)200-94-61(123-36(9)143)102(189-51(24-135)90(94)199-107-84(173)96(70(159)46(19-130)184-107)207-115(112(178)179)12-40(146)57(119-32(5)139)93(206-115)66(155)43(149)16-127)195-89-50(23-134)190-109(98(82(89)171)203-101-60(122-35(8)142)74(163)87(48(21-132)188-101)197-105-81(170)77(166)69(158)54(193-105)27-182-114(111(176)177)11-39(145)56(118-31(4)138)92(205-114)65(154)42(148)15-126)201-95-71(160)52(191-106(83(95)172)198-88-49(22-133)186-99(58(72(88)161)120-33(6)140)194-85(44(150)17-128)63(152)37(13-124)116-29(2)136)25-180-108-97(78(167)67(156)45(18-129)185-108)202-100-59(121-34(7)141)73(162)86(47(20-131)187-100)196-104-80(169)76(165)68(157)53(192-104)26-181-113(110(174)175)10-38(144)55(117-30(3)137)91(204-113)64(153)41(147)14-125/h28,37-109,124-135,144-173H,10-27H2,1-9H3,(H,116,136)(H,117,137)(H,118,138)(H,119,139)(H,120,140)(H,121,141)(H,122,142)(H,123,143)(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 | DOQQDGCJJCOORV-INWKHUJSSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| CID 91845770 (CHEBI:147113) is a polysaccharide (CHEBI:18154) |