| Properties | Image |
|---|
| MNX_ID | MNXM1103404 |
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| reference | keggC:C16108 |
| formula | C44H69N15O9S |
| global charge | 0 |
| mol weight | 984.199 |
| InChIKey | XJOQRTJDYAHKPY-YVWIMRNGSA-N |
| InChI | InChI=1S/C44H69N15O9S/c1-25(2)36(37(46)63)59-41(67)31(12-8-19-52-44(49)50)57-39(65)30(11-7-18-51-43(47)48)56-40(66)32(17-20-69-3)58-42(68)33(22-26-9-5-4-6-10-26)55-35(62)24-53-34(61)23-54-38(64)29(45)21-27-13-15-28(60)16-14-27/h4-6,9-10,13-16,25,29-33,36,60H,7-8,11-12,17-24,45H2,1-3H3,(H2,46,63)(H,53,61)(H,54,64)(H,55,62)(H,56,66)(H,57,65)(H,58,68)(H,59,67)(H4,47,48,51)(H4,49,50,52)/t29-,30-,31+,32-,33-,36-/m0/s1 |
| SMILES | CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)C(C)C |
MNX internals
| InChI (mnx) | InChI=1/C44H69N15O9S/c1-25(2)36(37(46)63)59-41(67)31(12-8-19-52-44(49)50)57-39(65)30(11-7-18-51-43(47)48)56-40(66)32(17-20-69-3)58-42(68)33(22-26-9-5-4-6-10-26)55-35(62)24-53-34(61)23-54-38(64)29(45)21-27-13-15-28(60)16-14-27/h4-6,9-10,13-16,25,29-33,36,60H,7-8,11-12,17-24,45H2,1-3H3,(H2,46,63)(H,53,61)(H,54,64)(H,55,62)(H,56,66)(H,57,65)(H,58,68)(H,59,67)(H4,47,48,51)(H4,49,50,52)/t29-,30-,31+,32-,33-,36-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH:25]([CH3:2])[C@@H:36]([C:37](=[NH:46])[OH:63])[N:59]=[C:41]([C@@H:31]([CH2:12][CH2:8][CH2:19][NH:52][C:44](=[NH:49])[NH2:50])[N:57]=[C:39]([C@H:30]([CH2:11][CH2:7][CH2:18][NH:51][C:43](=[NH:47])[NH2:48])[N:56]=[C:40]([C@H:32]([CH2:17][CH2:20][S:69][CH3:3])[N:58]=[C:42]([C@H:33]([CH2:22][C:26]1=[CH:9][CH:5]=[CH:4][CH:6]=[CH:10]1)[N:55]=[C:35]([CH2:24][N:53]=[C:34]([CH2:23][N:54]=[C:38]([C@H:29]([CH2:21][C:27]1=[CH:14][CH:16]=[C:28]([OH:60])[CH:15]=[CH:13]1)[NH2:45])[OH:64])[OH:61])[OH:62])[OH:68])[OH:66])[OH:65])[OH:67] |
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