| Properties | Image |
|---|
| MNX_ID | MNXM114055 |
 |
| reference | chebi:67811 |
| formula | C55H85N19O21S2 |
| global charge | 0 |
| mol weight | 1412.531 |
| InChIKey | UJKRUPHWCPAJIL-CPLCKGKLSA-N |
| InChI | InChI=1S/C55H85N19O21S2/c1-19-32(71-45(74-43(19)60)24(12-30(59)77)66-13-22(56)44(61)83)48(86)72-33(39(25-14-63-18-67-25)93-53-41(37(81)35(79)21(3)91-53)94-52-38(82)40(95-54(62)89)36(80)28(15-76)92-52)49(87)69-23(8-11-75)34(78)20(2)46(84)73-42(55(4,5)90)50(88)65-10-7-31-68-27(17-96-31)51-70-26(16-97-51)47(85)64-9-6-29(57)58/h14,16,18,20-24,27-28,33-42,52-53,66,75-76,78-82,90H,6-13,15,17,56H2,1-5H3,(H3,57,58)(H2,59,77)(H2,61,83)(H2,62,89)(H,63,67)(H,64,85)(H,65,88)(H,69,87)(H,72,86)(H,73,84)(H2,60,71,74)/t20-,21-,22-,23+,24-,27+,28+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,52+,53-/m0/s1 |
| SMILES | CC1=C(C(=O)N[C@H](C(=O)N[C@H](CCO)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCC2=N[C@@H](C3=NC(C(=O)NCCC(=N)N)=CS3)CS2)C(C)(C)O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]2O)C2=CNC=N2)N=C([C@H](CC(N)=O)NC[C@H](N)C(N)=O)N=C1N |
MNX internals
| InChI (mnx) | InChI=1/C55H85N19O21S2/c1-19-32(71-45(74-43(19)60)24(12-30(59)77)66-13-22(56)44(61)83)48(86)72-33(39(25-14-63-18-67-25)93-53-41(37(81)35(79)21(3)91-53)94-52-38(82)40(95-54(62)89)36(80)28(15-76)92-52)49(87)69-23(8-11-75)34(78)20(2)46(84)73-42(55(4,5)90)50(88)65-10-7-31-68-27(17-96-31)51-70-26(16-97-51)47(85)64-9-6-29(57)58/h14,16,18,20-24,27-28,33-42,52-53,66,75-76,78-82,90H,6-13,15,17,56H2,1-5H3,(H3,57,58)(H2,59,77)(H2,61,83)(H2,62,89)(H,63,67)(H,64,85)(H,65,88)(H,69,87)(H,72,86)(H,73,84)(H2,60,71,74)/t20-,21-,22-,23+,24-,27+,28+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,52+,53-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:19]1=[C:32]([C:48](=[N:72][C@@H:33]([C@H:39]([C:25]2=[CH:14][N:63]=[CH:18][NH:67]2)[O:93][C@H:53]2[C@@H:41]([O:94][C@@H:52]3[C@@H:38]([OH:82])[C@@H:40]([O:95][C:54](=[NH:62])[OH:89])[C@H:36]([OH:80])[C@@H:28]([CH2:15][OH:76])[O:92]3)[C@@H:37]([OH:81])[C@H:35]([OH:79])[C@H:21]([CH3:3])[O:91]2)[C:49](=[N:69][C@H:23]([CH2:8][CH2:11][OH:75])[C@H:34]([C@H:20]([CH3:2])[C:46](=[N:73][C@H:42]([C:50](=[N:65][CH2:10][CH2:7][C:31]2=[N:68][C@@H:27]([C:51]3=[N:70][C:26]([C:47](=[N:64][CH2:9][CH2:6][C:29](=[NH:57])[NH2:58])[OH:85])=[CH:16][S:97]3)[CH2:17][S:96]2)[OH:88])[C:55]([CH3:4])([CH3:5])[OH:90])[OH:84])[OH:78])[OH:87])[OH:86])[N:71]=[C:45]([C@H:24]([CH2:12][C:30](=[NH:59])[OH:77])[NH:66][CH2:13][C@@H:22]([C:44](=[NH:61])[OH:83])[NH2:56])[NH:74][C:43]1=[NH:60] |
|