| Properties | Image |
|---|
| MNX_ID | MNXM106196 |
 |
| reference | chebi:68551 |
| formula | C59H79N15O21S6 |
| global charge | 0 |
| mol weight | 1526.767 |
| InChIKey | KXGCNMMJRFDFNR-WDRJZQOASA-N |
| InChI | InChI=1S/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1 |
| SMILES | C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)O)CSSC[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2 |
MNX internals
| InChI (mnx) | InChI=1/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95)/t26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1 |
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| SMILES (mnx) | [CH3:1][C@H:26]1[C:47]([OH:82])=[N:69][C@H:41]2[CH2:25][S:101][S:99][CH2:22][C@H:38]3[C:52]([OH:87])=[N:65][C@@H:33]([CH2:13][CH2:14][C:45](=[O:80])[OH:81])[C:49]([OH:84])=[N:66][C@@H:34]([CH2:16][C:28]4=[CH:6][CH:10]=[C:30]([OH:76])[CH:9]=[CH:5]4)[C:50]([OH:85])=[N:71][C@@H:40]([CH2:24][S:100][S:98][CH2:21][C@@H:37]([C:51](=[N:68][C@@H:36]([CH2:17][C:29]4=[CH:8][CH:12]=[C:31]([OH:77])[CH:11]=[CH:7]4)[C:59](=[O:94])[OH:95])[OH:86])[N:64]=[C:44]([OH:79])[CH2:19][N:62]=[C:57]([OH:92])[C@H:46]([C@@H:27]([CH3:2])[OH:75])[N:73]=[C:55]2[OH:90])[C:54]([OH:89])=[N:72][C@@H:39]([CH2:23][S:97][S:96][CH2:20][C@H:32]([NH2:60])[C:48]([OH:83])=[N:70]3)[C:53]([OH:88])=[N:67][C@@H:35]([CH2:18][C:43](=[NH:61])[OH:78])[C:58](=[O:93])[N:74]2[CH2:15][CH2:3][CH2:4][C@H:42]2[C:56]([OH:91])=[N:63]1 |
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