EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:147132 - CID 91859022
| Formula | C104H175N7O76 |
| Net Charge | 0 |
| Average Mass | 2739.517 |
| Monoisotopic Mass | 2738.00441 |
| 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@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=2.0/5,15,14/[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]/1-2-3-4-2-5-2-5-2-5-4-2-5-2-5/a4-b1_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/C104H175N7O76/c1-24(126)105-31(8-112)53(134)79(32(133)9-113)176-92-48(107-26(3)128)62(143)85(42(19-123)168-92)183-102-78(159)88(60(141)46(174-102)23-161-103-89(186-95-51(110-29(6)131)65(146)83(41(18-122)171-95)181-100-75(156)70(151)57(138)36(13-117)165-100)71(152)58(139)45(175-103)22-160-91-47(106-25(2)127)61(142)80(38(15-119)167-91)178-97-72(153)67(148)54(135)33(10-114)162-97)185-104-90(76(157)86(44(21-125)173-104)177-93-49(108-27(4)129)63(144)81(39(16-120)169-93)179-98-73(154)68(149)55(136)34(11-115)163-98)187-96-52(111-30(7)132)66(147)84(43(20-124)172-96)182-101-77(158)87(59(140)37(14-118)166-101)184-94-50(109-28(5)130)64(145)82(40(17-121)170-94)180-99-74(155)69(150)56(137)35(12-116)164-99/h31-104,112-125,133-159H,8-23H2,1-7H3,(H,105,126)(H,106,127)(H,107,128)(H,108,129)(H,109,130)(H,110,131)(H,111,132)/t31-,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-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104+/m0/s1 |
| InChIKey | XGLIRIVRTIFIPS-WMSQSGLYSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| CID 91859022 (CHEBI:147132) is a polysaccharide (CHEBI:18154) |