| Properties | Image |
|---|
| MNX_ID | MNXM149116 |
 |
| reference | metacycM:CPD-18044 |
| formula | C70H116N18O22 |
| global charge | 0 |
| mol weight | 1561.802 |
| InChIKey | GHLHOGCZZCNBNR-BTDMIFMPSA-N |
| InChI | InChI=1S/C70H116N18O22/c1-4-5-6-7-8-9-10-11-12-13-14-24-55(96)76-51(69(107)108)29-30-56(97)77-52(37-44-25-27-45(95)28-26-44)59-73-34-31-50(78-59)63(101)84-54(39-90)65(103)81-47(21-17-33-75-70(71)72)62(100)83-53(38-89)66(104)82-48(22-18-35-87(109)40-91)61(99)79-46-20-15-16-32-74-67(105)57(42(2)93)86-68(106)58(43(3)94)85-64(102)49(80-60(46)98)23-19-36-88(110)41-92/h25-28,40-43,46-54,57-58,89-90,93-95,109-110H,4-24,29-39H2,1-3H3,(H,73,78)(H,74,105)(H,76,96)(H,77,97)(H,79,99)(H,80,98)(H,81,103)(H,82,104)(H,83,100)(H,84,101)(H,85,102)(H,86,106)(H,107,108)(H4,71,72,75)/t42?,43?,46-,47-,48-,49-,50-,51-,52?,53-,54-,57-,58-/m0/s1 |
| SMILES | CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NC(CC1=CC=C(O)C=C1)C1=NCC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN(O)C=O)C(=O)N[C@H]2CCCCNC(=O)[C@H](C(C)O)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCCN(O)C=O)NC2=O)N1)C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C70H116N18O22/c1-4-5-6-7-8-9-10-11-12-13-14-24-55(96)76-51(69(107)108)29-30-56(97)77-52(37-44-25-27-45(95)28-26-44)59-73-34-31-50(78-59)63(101)84-54(39-90)65(103)81-47(21-17-33-75-70(71)72)62(100)83-53(38-89)66(104)82-48(22-18-35-87(109)40-91)61(99)79-46-20-15-16-32-74-67(105)57(42(2)93)86-68(106)58(43(3)94)85-64(102)49(80-60(46)98)23-19-36-88(110)41-92/h25-28,40-43,46-54,57-58,89-90,93-95,109-110H,4-24,29-39H2,1-3H3,(H,73,78)(H,74,105)(H,76,96)(H,77,97)(H,79,99)(H,80,98)(H,81,103)(H,82,104)(H,83,100)(H,84,101)(H,85,102)(H,86,106)(H,107,108)(H4,71,72,75)/t42?,43?,46-,47-,48-,49-,50-,51-,52?,53-,54-,57-,58-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:24][C:55](=[N:76][C@@H:51]([CH2:29][CH2:30][C:56](=[N:77][CH:52]([CH2:37][C:44]1=[CH:26][CH:28]=[C:45]([OH:95])[CH:27]=[CH:25]1)[C:59]1=[N:73][CH2:34][CH2:31][C@@H:50]([C:63](=[N:84][C@@H:54]([CH2:39][OH:90])[C:65](=[N:81][C@@H:47]([CH2:21][CH2:17][CH2:33][NH:75][C:70](=[NH:71])[NH2:72])[C:62](=[N:83][C@@H:53]([CH2:38][OH:89])[C:66](=[N:82][C@@H:48]([CH2:22][CH2:18][CH2:35][N:87]([CH:40]=[O:91])[OH:109])[C:61](=[N:79][C@H:46]2[CH2:20][CH2:15][CH2:16][CH2:32][N:74]=[C:67]([OH:105])[C@H:57]([CH:42]([CH3:2])[OH:93])[N:86]=[C:68]([OH:106])[C@H:58]([CH:43]([CH3:3])[OH:94])[N:85]=[C:64]([OH:102])[C@H:49]([CH2:23][CH2:19][CH2:36][N:88]([CH:41]=[O:92])[OH:110])[N:80]=[C:60]2[OH:98])[OH:99])[OH:104])[OH:100])[OH:103])[OH:101])[NH:78]1)[OH:97])[C:69](=[O:107])[OH:108])[OH:96] |
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