| Properties | Image |
|---|
| MNX_ID | MNXM47515 |
 |
| reference | chebi:59667 |
| formula | C57H103N16O28S5 |
| global charge | -5 |
| mol weight | 1620.87 |
| InChIKey | DFSJNVZGJOIDRT-BJISPZADSA-I |
| InChI | InChI=1S/C57H108N16O28S5/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)/p-5/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+/m1/s1 |
| SMILES | CC(C)CCCCC(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@H](C(=O)N[C@@H](CCNCS(=O)(=O)[O-])C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC1=O)[C@@H](C)O |
MNX internals
| InChI (mnx) | InChI=1/C57H108N16O28S5/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH:32]([CH3:2])[CH2:11][CH2:9][CH2:10][CH2:12][C:45](=[N:64][C@@H:37]([CH2:13][CH2:19][NH:58][CH2:27][S:102]([OH:87])(=[O:88])=[O:89])[C:52](=[N:73][C@@H:47]([C@@H:36]([CH3:8])[OH:75])[C:57](=[N:69][C@@H:40]([CH2:16][CH2:22][NH:61][CH2:30][S:105]([OH:96])(=[O:97])=[O:98])[C:49](=[N:67][C@H:42]1[CH2:18][CH2:24][N:63]=[C:56]([OH:85])[C@H:46]([C@@H:35]([CH3:7])[OH:74])[N:72]=[C:53]([OH:82])[C@H:41]([CH2:17][CH2:23][NH:62][CH2:31][S:106]([OH:99])(=[O:100])=[O:101])[N:66]=[C:48]([OH:77])[C@H:38]([CH2:14][CH2:20][NH:59][CH2:28][S:103]([OH:90])(=[O:91])=[O:92])[N:68]=[C:54]([OH:83])[C@H:43]([CH2:25][CH:33]([CH3:3])[CH3:4])[N:71]=[C:55]([OH:84])[C@@H:44]([CH2:26][CH:34]([CH3:5])[CH3:6])[N:70]=[C:51]([OH:80])[C@H:39]([CH2:15][CH2:21][NH:60][CH2:29][S:104]([OH:93])(=[O:94])=[O:95])[N:65]=[C:50]1[OH:79])[OH:78])[OH:86])[OH:81])[OH:76] |
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