| Properties | Image |
|---|
| MNX_ID | MNXM57139 |
 |
| reference | chebi:63132 |
| formula | C69H110N16O26 |
| global charge | 0 |
| mol weight | 1579.725 |
| InChIKey | CZVSYSLEONWENB-YKSBKMEDSA-N |
| InChI | InChI=1S/C69H110N16O26/c1-5-35(2)54(73)67(107)78-36(3)59(99)74-27-11-15-39(29-38-13-7-6-8-14-38)60(100)81-42(19-18-40(30-71)110-69-58(98)57(97)56(96)47(34-86)111-69)62(102)76-32-49(89)79-44(21-24-52(92)93)64(104)82-43(20-23-48(72)88)63(103)77-33-51(91)85-28-12-17-46(85)66(106)83-41(16-9-10-26-70)61(101)75-31-50(90)80-45(22-25-53(94)95)65(105)84-55(37(4)87)68(108)109/h6-8,11,13-15,35-37,39-47,54-58,69,86-87,96-98H,5,9-10,12,16-34,70-71,73H2,1-4H3,(H2,72,88)(H,74,99)(H,75,101)(H,76,102)(H,77,103)(H,78,107)(H,79,89)(H,80,90)(H,81,100)(H,82,104)(H,83,106)(H,84,105)(H,92,93)(H,94,95)(H,108,109)/b15-11+/t35-,36-,37+,39-,40+,41-,42-,43-,44-,45-,46-,47+,54-,55-,56-,57-,58+,69+/m0/s1 |
| SMILES | CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)NC/C=C/[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O |
MNX internals
| InChI (mnx) | InChI=1/C69H110N16O26/c1-5-35(2)54(73)67(107)78-36(3)59(99)74-27-11-15-39(29-38-13-7-6-8-14-38)60(100)81-42(19-18-40(30-71)110-69-58(98)57(97)56(96)47(34-86)111-69)62(102)76-32-49(89)79-44(21-24-52(92)93)64(104)82-43(20-23-48(72)88)63(103)77-33-51(91)85-28-12-17-46(85)66(106)83-41(16-9-10-26-70)61(101)75-31-50(90)80-45(22-25-53(94)95)65(105)84-55(37(4)87)68(108)109/h6-8,11,13-15,35-37,39-47,54-58,69,86-87,96-98H,5,9-10,12,16-34,70-71,73H2,1-4H3,(H2,72,88)(H,74,99)(H,75,101)(H,76,102)(H,77,103)(H,78,107)(H,79,89)(H,80,90)(H,81,100)(H,82,104)(H,83,106)(H,84,105)(H,92,93)(H,94,95)(H,108,109)/b15-11+/t35-,36-,37+,39-,40+,41-,42-,43-,44-,45-,46-,47+,54-,55-,56-,57-,58+,69+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:5][C@H:35]([CH3:2])[C@@H:54]([C:67](=[N:78][C@@H:36]([CH3:3])[C:59](=[N:74][CH2:27]/[CH:11]=[CH:15]/[C@@H:39]([CH2:29][C:38]1=[CH:13][CH:7]=[CH:6][CH:8]=[CH:14]1)[C:60](=[N:81][C@@H:42]([CH2:19][CH2:18][C@H:40]([CH2:30][NH2:71])[O:110][C@H:69]1[C@H:58]([OH:98])[C@@H:57]([OH:97])[C@@H:56]([OH:96])[C@@H:47]([CH2:34][OH:86])[O:111]1)[C:62](=[N:76][CH2:32][C:49](=[N:79][C@@H:44]([CH2:21][CH2:24][C:52](=[O:92])[OH:93])[C:64](=[N:82][C@@H:43]([CH2:20][CH2:23][C:48](=[NH:72])[OH:88])[C:63](=[N:77][CH2:33][C:51]([N:85]1[CH2:28][CH2:12][CH2:17][C@H:46]1[C:66](=[N:83][C@@H:41]([CH2:16][CH2:9][CH2:10][CH2:26][NH2:70])[C:61](=[N:75][CH2:31][C:50](=[N:80][C@@H:45]([CH2:22][CH2:25][C:53](=[O:94])[OH:95])[C:65](=[N:84][C@@H:55]([C@@H:37]([CH3:4])[OH:87])[C:68](=[O:108])[OH:109])[OH:105])[OH:90])[OH:101])[OH:106])=[O:91])[OH:103])[OH:104])[OH:89])[OH:102])[OH:100])[OH:99])[OH:107])[NH2:73] |
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