tallysomycin S10B

Properties Image MNX_ID MNXM109153 reference chebi:67810 formula C59H91N19O26S2 global charge 0 mol weight 1546.618 InChIKey MCUABSGWIRKSSZ-IZQRLZLVSA-N InChI InChI=1S/C59H91N19O26S2/c1-18-33(75-48(77-46(18)64)23(9-30(62)83)69-11-22(61)47(65)92)50(94)76-35(43(24-12-67-17-70-24)101-58-45(39(88)36(85)28(13-79)100-58)102-57-41(90)44(103-59(66)97)37(86)29(14-80)99-57)52(96)71-19(2)27(82)10-31(84)74-34(20(3)81)51(95)78-53(104-56-40(89)38(87)32(63)21(4)98-56)42(91)55-73-26(16-106-55)54-72-25(15-105-54)49(93)68-8-6-5-7-60/h12,15-17,19-23,27-29,32,34-45,53,56-58,69,79-82,85-91H,5-11,13-14,60-61,63H2,1-4H3,(H2,62,83)(H2,65,92)(H2,66,97)(H,67,70)(H,68,93)(H,71,96)(H,74,84)(H,76,94)(H,78,95)(H2,64,75,77)/t19-,20-,21+,22+,23+,27+,28+,29-,32-,34+,35+,36-,37-,38-,39+,40-,41+,42?,43+,44+,45+,53?,56+,57-,58+/m1/s1 SMILES CC1=C(N)N=C([C@H](CC(N)=O)NC[C@H](N)C(N)=O)N=C1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)CC(=O)N[C@H](C(=O)NC(O[C@@H]1O[C@@H](C)[C@@H](N)[C@@H](O)[C@H]1O)C(O)C1=NC(C2=NC(C(=O)NCCCCN)=CS2)=CS1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)C1=CNC=N1 MNX internals InChI (mnx) InChI=1/C59H91N19O26S2/c1-18-33(75-48(77-46(18)64)23(9-30(62)83)69-11-22(61)47(65)92)50(94)76-35(43(24-12-67-17-70-24)101-58-45(39(88)36(85)28(13-79)100-58)102-57-41(90)44(103-59(66)97)37(86)29(14-80)99-57)52(96)71-19(2)27(82)10-31(84)74-34(20(3)81)51(95)78-53(104-56-40(89)38(87)32(63)21(4)98-56)42(91)55-73-26(16-106-55)54-72-25(15-105-54)49(93)68-8-6-5-7-60/h12,15-17,19-23,27-29,32,34-45,53,56-58,69,79-82,85-91H,5-11,13-14,60-61,63H2,1-4H3,(H2,62,83)(H2,65,92)(H2,66,97)(H,67,70)(H,68,93)(H,71,96)(H,74,84)(H,76,94)(H,78,95)(H2,64,75,77)/t19-,20-,21+,22+,23+,27+,28+,29-,32-,34+,35+,36-,37-,38-,39+,40-,41+,42?,43+,44+,45+,53?,56+,57-,58+/m1/s1 SMILES (mnx) [CH3:1][C:18]1=[C:33]([C:50](=[N:76][C@@H:35]([C@H:43]([C:24]2=[CH:12][N:67]=[CH:17][NH:70]2)[O:101][C@H:58]2[C@@H:45]([O:102][C@@H:57]3[C@@H:41]([OH:90])[C@@H:44]([O:103][C:59](=[NH:66])[OH:97])[C@H:37]([OH:86])[C@@H:29]([CH2:14][OH:80])[O:99]3)[C@@H:39]([OH:88])[C@H:36]([OH:85])[C@H:28]([CH2:13][OH:79])[O:100]2)[C:52](=[N:71][C@H:19]([CH3:2])[C@H:27]([CH2:10][C:31](=[N:74][C@@H:34]([C@@H:20]([CH3:3])[OH:81])[C:51](=[N:78][CH:53]([CH:42]([C:55]2=[N:73][C:26]([C:54]3=[N:72][C:25]([C:49](=[N:68][CH2:8][CH2:6][CH2:5][CH2:7][NH2:60])[OH:93])=[CH:15][S:105]3)=[CH:16][S:106]2)[OH:91])[O:104][C@H:56]2[C@H:40]([OH:89])[C@H:38]([OH:87])[C@H:32]([NH2:63])[C@H:21]([CH3:4])[O:98]2)[OH:95])[OH:84])[OH:82])[OH:96])[OH:94])[N:75]=[C:48]([C@H:23]([CH2:9][C:30](=[NH:62])[OH:83])[NH:69][CH2:11][C@@H:22]([C:47](=[NH:65])[OH:92])[NH2:61])[NH:77][C:46]1=[NH:64]

Parent-child relations graph

Occurences in reactions #reac in my sandbox 0 in MNXref (generic) 0 in models (compartimentalized) 0