EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:151179 - CID 91846259
| Formula | C94H159N5O71 |
| Net Charge | 0 |
| Average Mass | 2495.270 |
| Monoisotopic Mass | 2493.89849 |
| SMILES | CC(=O)N[C@@H]1[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]([C@H](O)[C@H](CO)NC(C)=O)[C@H](O)CO)O[C@@H]4CO)O[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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[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]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O |
| WURCS | WURCS=2.0/5,14,13/[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]/1-2-3-4-2-5-5-4-2-5-5-2-5-5/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f3-g1_h2-i1_h6-l1_i4-j1_j3-k1_l4-m1_m3-n1 |
| InChI | InChI=1S/C94H159N5O71/c1-21(113)95-26(6-100)45(119)71(27(118)7-101)160-83-42(97-23(3)115)56(130)75(36(16-110)155-83)164-92-70(144)79(168-94-81(62(136)49(123)31(11-105)153-94)170-85-44(99-25(5)117)58(132)74(38(18-112)157-85)163-91-69(143)78(53(127)34(14-108)152-91)167-88-66(140)61(135)48(122)30(10-104)149-88)54(128)40(158-92)20-146-93-80(169-84-43(98-24(4)116)57(131)73(37(17-111)156-84)162-90-68(142)77(52(126)33(13-107)151-90)166-87-65(139)60(134)47(121)29(9-103)148-87)63(137)50(124)39(159-93)19-145-82-41(96-22(2)114)55(129)72(35(15-109)154-82)161-89-67(141)76(51(125)32(12-106)150-89)165-86-64(138)59(133)46(120)28(8-102)147-86/h26-94,100-112,118-144H,6-20H2,1-5H3,(H,95,113)(H,96,114)(H,97,115)(H,98,116)(H,99,117)/t26-,27+,28+,29+,30+,31+,32+,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+/m0/s1 |
| InChIKey | LGEWBDFAAKTLDS-FDDYZLOISA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| CID 91846259 (CHEBI:151179) is a carbohydrates and carbohydrate derivatives (CHEBI:78616) |