EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:146818 - CID 91851971
| Formula | C109H180N8O80 |
| Net Charge | 0 |
| Average Mass | 2882.615 |
| Monoisotopic Mass | 2881.02627 |
| 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]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@]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](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=2.0/6,14,13/[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][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-6-4-2-5-6-2-5-6/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e4-f1_f6-g2_h2-i1_h6-l1_i4-j1_j6-k2_l4-m1_m6-n2 |
| InChI | InChI=1S/C109H180N8O80/c1-27(128)110-35(12-118)60(143)83(42(142)16-122)187-95-57(115-32(6)133)71(154)87(47(21-127)179-95)191-101-82(165)91(192-103-93(77(160)64(147)43(17-123)177-103)194-97-59(117-34(8)135)73(156)86(46(20-126)181-97)190-100-81(164)76(159)67(150)52(185-100)26-176-109(106(170)171)11-38(138)55(113-30(4)131)90(197-109)63(146)41(141)15-121)69(152)49(182-101)23-173-102-92(193-96-58(116-33(7)134)72(155)85(45(19-125)180-96)189-99-80(163)75(158)66(149)51(184-99)25-175-108(105(168)169)10-37(137)54(112-29(3)130)89(196-108)62(145)40(140)14-120)78(161)68(151)48(186-102)22-172-94-56(114-31(5)132)70(153)84(44(18-124)178-94)188-98-79(162)74(157)65(148)50(183-98)24-174-107(104(166)167)9-36(136)53(111-28(2)129)88(195-107)61(144)39(139)13-119/h35-103,118-127,136-165H,9-26H2,1-8H3,(H,110,128)(H,111,129)(H,112,130)(H,113,131)(H,114,132)(H,115,133)(H,116,134)(H,117,135)(H,166,167)(H,168,169)(H,170,171)/t35-,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+,107+,108+,109+/m0/s1 |
| InChIKey | GHIGEKVZJXLKID-OUKCBJRISA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| CID 91851971 (CHEBI:146818) is a polysaccharide (CHEBI:18154) |