| Properties | Image |
|---|
| MNX_ID | MNXM44532 |
 |
| reference | chebi:52693 |
| formula | C67H81BF2N12O15S2 |
| global charge | 0 |
| mol weight | 1407.396 |
| InChIKey | BNRJPVFISZSJFM-WDRGENJXSA-N |
| InChI | InChI=1S/C67H81BF2N12O15S2/c1-36(2)55-62(92)79-56(57(87)64(94)72-26-25-71-54(86)16-8-6-5-7-12-41(84)33-97-43-21-17-38(18-22-43)50-23-19-39-28-40-20-24-51(53-15-11-27-98-53)82(40)68(69,70)81(39)50)63(93)76-49-34-99-65-45(44-13-9-10-14-46(44)77-65)30-47(59(89)75-48(60(90)78-55)31-67(4,96)35-83)74-58(88)37(3)73-61(91)52-29-42(85)32-80(52)66(49)95/h9-11,13-15,17-24,27-28,36-37,42,47-49,52,55-57,77,83,85,87,96H,5-8,12,16,25-26,29-35H2,1-4H3,(H,71,86)(H,72,94)(H,73,91)(H,74,88)(H,75,89)(H,76,93)(H,78,90)(H,79,92)/t37-,42-,47-,48-,49-,52-,55?,56+,57+,67+/m0/s1 |
| SMILES | CC(C)[C@@H]1NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@@H]2CC3=C(NC4=CC=CC=C43)SC[C@H](NC(=O)[C@@H]([C@@H](O)C(=O)NCCNC(=O)CCCCCCC(=O)COC3=CC=C(C4=[N+]5C(=CC6=CC=C(C7=CC=CS7)N6[B-]5(F)F)C=C4)C=C3)NC1=O)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N[C@@H](C)C(=O)N2 |
MNX internals
| InChI (mnx) | InChI=1/C67H81BF2N12O15S2/c1-36(2)55-62(92)79-56(57(87)64(94)72-26-25-71-54(86)16-8-6-5-7-12-41(84)33-97-43-21-17-38(18-22-43)50-23-19-39-28-40-20-24-51(53-15-11-27-98-53)82(40)68(69,70)81(39)50)63(93)76-49-34-99-65-45(44-13-9-10-14-46(44)77-65)30-47(59(89)75-48(60(90)78-55)31-67(4,96)35-83)74-58(88)37(3)73-61(91)52-29-42(85)32-80(52)66(49)95/h9-11,13-15,17-24,27-28,36-37,42,47-49,52,55-57,77,83,85,87,96H,5-8,12,16,25-26,29-35H2,1-4H3,(H,71,86)(H,72,94)(H,73,91)(H,74,88)(H,75,89)(H,76,93)(H,78,90)(H,79,92)/t37-,42-,47-,48-,49-,52-,55?,56+,57+,67+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:36]([CH3:2])[CH:55]1[C:62]([OH:92])=[N:79][C@H:56]([C@H:57]([C:64](=[N:72][CH2:26][CH2:25][N:71]=[C:54]([CH2:16][CH2:8][CH2:6][CH2:5][CH2:7][CH2:12][C:41]([CH2:33][O+:97]=[C:43]2[CH:21]=[CH:17][C:38](=[C:50]3[CH:23]=[CH:19][C:39]4=[CH:28][C:40]5=[CH:20][CH:24]=[C:51]([C:53]6=[CH:15][CH:11]=[CH:27][S:98]6)[N:82]5[B-:68]([F:69])([F:70])[N:81]43)[CH:18]=[CH:22]2)=[O:84])[OH:86])[OH:94])[OH:87])[C:63]([OH:93])=[N:76][C@H:49]2[CH2:34][S:99][C:65]3=[C:45]([CH2:30][C@@H:47]([C:59]([OH:89])=[N:75][C@@H:48]([CH2:31][C@:67]([CH3:4])([CH2:35][OH:83])[OH:96])[C:60]([OH:90])=[N:78]1)[N:74]=[C:58]([OH:88])[C@H:37]([CH3:3])[N:73]=[C:61]([OH:91])[C@@H:52]1[CH2:29][C@H:42]([OH:85])[CH2:32][N:80]1[C:66]2=[O:95])[C:44]1=[CH:13][CH:9]=[CH:10][CH:14]=[C:46]1[NH:77]3 |
|