| Properties | Image |
|---|
| MNX_ID | MNXM125713 |
 |
| reference | chebi:72498 |
| formula | C54H63N11O20S |
| global charge | 0 |
| mol weight | 1218.222 |
| InChIKey | RUVMGUQBIFUPMM-VENZBCCWSA-N |
| InChI | InChI=1S/C54H63N11O20S/c55-37(5-1-3-19-58-54(86)60-29-7-11-33(36(23-29)52(75)76)48-34-12-9-31(66)25-43(34)85-44-26-32(67)10-13-35(44)48)50(73)63-40(15-16-47(70)71)51(74)57-18-4-2-6-39(49(56)72)62-45(68)17-20-83-21-22-84-28-46(69)59-27-41(53(77)78)61-38-14-8-30(64(79)80)24-42(38)65(81)82/h7-14,23-26,37,39-41,61,66H,1-6,15-22,27-28,55H2,(H2,56,72)(H,57,74)(H,59,69)(H,62,68)(H,63,73)(H,70,71)(H,75,76)(H,77,78)(H2,58,60,86)/t37-,39-,40-,41-/m0/s1 |
| SMILES | NC(=O)[C@H](CCCCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCNC(=S)NC1=CC(C(=O)O)=C(C2=C3C=CC(=O)C=C3OC3=C2C=CC(O)=C3)C=C1)NC(=O)CCOCCOCC(=O)NC[C@H](NC1=C([N+](=O)[O-])C=C([N+](=O)[O-])C=C1)C(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C54H63N11O20S/c55-37(5-1-3-19-58-54(86)60-29-7-11-33(36(23-29)52(75)76)48-34-12-9-31(66)25-43(34)85-44-26-32(67)10-13-35(44)48)50(73)63-40(15-16-47(70)71)51(74)57-18-4-2-6-39(49(56)72)62-45(68)17-20-83-21-22-84-28-46(69)59-27-41(53(77)78)61-38-14-8-30(64(79)80)24-42(38)65(81)82/h7-14,23-26,37,39-41,61,66H,1-6,15-22,27-28,55H2,(H2,56,72)(H,57,74)(H,59,69)(H,62,68)(H,63,73)(H,70,71)(H,75,76)(H,77,78)(H2,58,60,86)/t37-,39-,40-,41-/m0/s1 |
 |
| SMILES (mnx) | [CH2:1]([CH2:3][CH2:19][N:58]=[C:54]([NH:60][C:29]1=[CH:23][C:36]([C:52](=[O:75])[OH:76])=[C:33]([C:48]2=[C:35]3[CH:13]=[CH:10][C:32](=[O:67])[CH:26]=[C:44]3[O:85][C:43]3=[C:34]2[CH:12]=[CH:9][C:31]([OH:66])=[CH:25]3)[CH:11]=[CH:7]1)[SH:86])[CH2:5][C@@H:37]([C:50](=[N:63][C@@H:40]([CH2:15][CH2:16][C:47](=[O:70])[OH:71])[C:51](=[N:57][CH2:18][CH2:4][CH2:2][CH2:6][C@@H:39]([C:49](=[NH:56])[OH:72])[N:62]=[C:45]([CH2:17][CH2:20][O:83][CH2:21][CH2:22][O:84][CH2:28][C:46](=[N:59][CH2:27][C@@H:41]([C:53](=[O:77])[OH:78])[NH:61][C:38]1=[C:42]([N+:65]([O-:81])=[O:82])[CH:24]=[C:30]([N+:64]([O-:79])=[O:80])[CH:8]=[CH:14]1)[OH:69])[OH:68])[OH:74])[OH:73])[NH2:55] |
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