| Properties | Image |
|---|
| MNX_ID | MNXM155721 |
 |
| reference | chebi:86312 |
| formula | C91H140N26O23 |
| global charge | 0 |
| mol weight | 1966.28 |
| InChIKey | BMKXEMHSYYYJQD-DJNJOZNYSA-N |
| InChI | InChI=1S/C91H140N26O23/c1-10-48(6)71(86(135)111-70(47(4)5)85(134)114-73(51(9)119)88(137)116-37-21-30-64(116)83(132)104-57(28-19-35-100-91(97)98)77(126)113-72(50(8)118)89(138)117-38-22-31-65(117)90(139)140)112-81(130)61(42-67(95)121)107-76(125)56(27-17-18-34-92)103-78(127)58(39-52-23-13-11-14-24-52)105-79(128)59(40-53-25-15-12-16-26-53)106-80(129)60(41-54-44-99-45-101-54)108-84(133)69(46(2)3)110-74(123)49(7)102-82(131)63-29-20-36-115(63)87(136)62(43-68(96)122)109-75(124)55(93)32-33-66(94)120/h11-16,23-26,44-51,55-65,69-73,118-119H,10,17-22,27-43,92-93H2,1-9H3,(H2,94,120)(H2,95,121)(H2,96,122)(H,99,101)(H,102,131)(H,103,127)(H,104,132)(H,105,128)(H,106,129)(H,107,125)(H,108,133)(H,109,124)(H,110,123)(H,111,135)(H,112,130)(H,113,126)(H,114,134)(H,139,140)(H4,97,98,100)/t48?,49-,50?,51?,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,69-,70-,71-,72-,73-/m0/s1 |
| SMILES | CCC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)O)C(C)O)C(C)C |
MNX internals
| InChI (mnx) | InChI=1/C91H140N26O23/c1-10-48(6)71(86(135)111-70(47(4)5)85(134)114-73(51(9)119)88(137)116-37-21-30-64(116)83(132)104-57(28-19-35-100-91(97)98)77(126)113-72(50(8)118)89(138)117-38-22-31-65(117)90(139)140)112-81(130)61(42-67(95)121)107-76(125)56(27-17-18-34-92)103-78(127)58(39-52-23-13-11-14-24-52)105-79(128)59(40-53-25-15-12-16-26-53)106-80(129)60(41-54-44-99-45-101-54)108-84(133)69(46(2)3)110-74(123)49(7)102-82(131)63-29-20-36-115(63)87(136)62(43-68(96)122)109-75(124)55(93)32-33-66(94)120/h11-16,23-26,44-51,55-65,69-73,118-119H,10,17-22,27-43,92-93H2,1-9H3,(H2,94,120)(H2,95,121)(H2,96,122)(H,99,101)(H,102,131)(H,103,127)(H,104,132)(H,105,128)(H,106,129)(H,107,125)(H,108,133)(H,109,124)(H,110,123)(H,111,135)(H,112,130)(H,113,126)(H,114,134)(H,139,140)(H4,97,98,100)/t48?,49-,50?,51?,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,69-,70-,71-,72-,73-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:10][CH:48]([CH3:6])[C@@H:71]([C:86](=[N:111][C@@H:70]([CH:47]([CH3:4])[CH3:5])[C:85](=[N:114][C@@H:73]([CH:51]([CH3:9])[OH:119])[C:88]([N:116]1[CH2:37][CH2:21][CH2:30][C@H:64]1[C:83](=[N:104][C@@H:57]([CH2:28][CH2:19][CH2:35][NH:100][C:91](=[NH:97])[NH2:98])[C:77](=[N:113][C@@H:72]([CH:50]([CH3:8])[OH:118])[C:89]([N:117]1[CH2:38][CH2:22][CH2:31][C@H:65]1[C:90](=[O:139])[OH:140])=[O:138])[OH:126])[OH:132])=[O:137])[OH:134])[OH:135])[N:112]=[C:81]([C@H:61]([CH2:42][C:67](=[NH:95])[OH:121])[N:107]=[C:76]([C@H:56]([CH2:27][CH2:17][CH2:18][CH2:34][NH2:92])[N:103]=[C:78]([C@H:58]([CH2:39][C:52]1=[CH:23][CH:13]=[CH:11][CH:14]=[CH:24]1)[N:105]=[C:79]([C@H:59]([CH2:40][C:53]1=[CH:25][CH:15]=[CH:12][CH:16]=[CH:26]1)[N:106]=[C:80]([C@H:60]([CH2:41][C:54]1=[CH:44][N:99]=[CH:45][NH:101]1)[N:108]=[C:84]([C@H:69]([CH:46]([CH3:2])[CH3:3])[N:110]=[C:74]([C@H:49]([CH3:7])[N:102]=[C:82]([C@@H:63]1[CH2:29][CH2:20][CH2:36][N:115]1[C:87]([C@H:62]([CH2:43][C:68](=[NH:96])[OH:122])[N:109]=[C:75]([C@H:55]([CH2:32][CH2:33][C:66](=[NH:94])[OH:120])[NH2:93])[OH:124])=[O:136])[OH:131])[OH:123])[OH:133])[OH:129])[OH:128])[OH:127])[OH:125])[OH:130] |
|