| Properties | Image |
|---|
| MNX_ID | MNXM61159 |
 |
| reference | keggD:D09929 |
| formula | C72H120N20O21S3 |
| global charge | 0 |
| mol weight | 1698.072 |
| InChIKey | OTOMOKKNHNZSBB-ZHQNANIESA-N |
| InChI | InChI=1S/C72H120N20O21S3/c1-45(91-108)71(3,4)82-26-21-47(22-27-83-72(5,6)46(2)92-109)20-25-77-58(95)19-12-18-57(94)76-23-11-10-16-50-65(103)89-54-42-115-116-43-55(90-67(105)52(37-62(99)100)85-59(96)38-81-63(101)49(86-68(54)106)17-13-24-80-70(74)75)69(107)87-51(36-48-14-8-7-9-15-48)66(104)88-53(41-114-44-61(98)84-50)64(102)79-29-31-111-33-35-112-34-32-110-30-28-78-60(97)40-113-39-56(73)93/h7-9,14-15,47,49-55,82-83,108-109H,10-13,16-44H2,1-6H3,(H2,73,93)(H,76,94)(H,77,95)(H,78,97)(H,79,102)(H,81,101)(H,84,98)(H,85,96)(H,86,106)(H,87,107)(H,88,104)(H,89,103)(H,90,105)(H,99,100)(H4,74,75,80)/b91-45+,92-46+/t49-,50-,51-,52-,53-,54-,55-/m0/s1 |
| SMILES | C/C(=N\O)C(C)(C)NCCC(CCNC(=O)CCCC(=O)NCCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)NCCOCCOCCOCCNC(=O)COCC(N)=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2)CCNC(C)(C)/C(C)=N/O |
MNX internals
| InChI (mnx) | InChI=1/C72H120N20O21S3/c1-45(91-108)71(3,4)82-26-21-47(22-27-83-72(5,6)46(2)92-109)20-25-77-58(95)19-12-18-57(94)76-23-11-10-16-50-65(103)89-54-42-115-116-43-55(90-67(105)52(37-62(99)100)85-59(96)38-81-63(101)49(86-68(54)106)17-13-24-80-70(74)75)69(107)87-51(36-48-14-8-7-9-15-48)66(104)88-53(41-114-44-61(98)84-50)64(102)79-29-31-111-33-35-112-34-32-110-30-28-78-60(97)40-113-39-56(73)93/h7-9,14-15,47,49-55,82-83,108-109H,10-13,16-44H2,1-6H3,(H2,73,93)(H,76,94)(H,77,95)(H,78,97)(H,79,102)(H,81,101)(H,84,98)(H,85,96)(H,86,106)(H,87,107)(H,88,104)(H,89,103)(H,90,105)(H,99,100)(H4,74,75,80)/b91-45+,92-46+/t49-,50-,51-,52-,53-,54-,55-/m0/s1 |
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| SMILES (mnx) | [CH3:1]/[C:45]([C:71]([CH3:3])([CH3:4])[NH:82][CH2:26][CH2:21][CH:47]([CH2:20][CH2:25][N:77]=[C:58]([CH2:19][CH2:12][CH2:18][C:57](=[N:76][CH2:23][CH2:11][CH2:10][CH2:16][C@H:50]1[C:65]([OH:103])=[N:89][C@H:54]2[CH2:42][S:115][S:116][CH2:43][C@@H:55]([C:69]([OH:107])=[N:87][C@@H:51]([CH2:36][C:48]3=[CH:14][CH:8]=[CH:7][CH:9]=[CH:15]3)[C:66]([OH:104])=[N:88][C@H:53]([C:64](=[N:79][CH2:29][CH2:31][O:111][CH2:33][CH2:35][O:112][CH2:34][CH2:32][O:110][CH2:30][CH2:28][N:78]=[C:60]([CH2:40][O:113][CH2:39][C:56](=[NH:73])[OH:93])[OH:97])[OH:102])[CH2:41][S:114][CH2:44][C:61]([OH:98])=[N:84]1)[N:90]=[C:67]([OH:105])[C@H:52]([CH2:37][C:62](=[O:99])[OH:100])[N:85]=[C:59]([OH:96])[CH2:38][N:81]=[C:63]([OH:101])[C@H:49]([CH2:17][CH2:13][CH2:24][NH:80][C:70](=[NH:74])[NH2:75])[N:86]=[C:68]2[OH:106])[OH:94])[OH:95])[CH2:22][CH2:27][NH:83][C:72]([CH3:5])([CH3:6])/[C:46]([CH3:2])=[N:92]/[OH:109])=[N:91]\[OH:108] |
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