| Properties | Image |
|---|
| MNX_ID | MNXM166801 |
 |
| reference | metacycM:CPD-18808 |
| formula | C92H147N7O27P2 |
| global charge | -4 |
| mol weight | 1845.158 |
| InChIKey | ZJUCBLJPWMJPPP-FBTIMHPGSA-J |
| InChI | InChI=1S/C92H151N7O27P2/c1-57(2)29-18-30-58(3)31-19-32-59(4)33-20-34-60(5)35-21-36-61(6)37-22-38-62(7)39-23-40-63(8)41-24-42-64(9)43-25-44-65(10)45-26-46-66(11)47-27-48-67(12)53-54-120-127(116,117)126-128(118,119)125-92-80(97-72(17)103)84(83(77(56-101)123-92)124-91-79(96-71(16)102)82(106)81(105)76(55-100)122-91)121-70(15)86(108)94-68(13)85(107)99-75(90(114)115)51-52-78(104)98-74(50-28-49-73(93)89(112)113)87(109)95-69(14)88(110)111/h29,31,33,35,37,39,41,43,45,47,53,68-70,73-77,79-84,91-92,100-101,105-106H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-56,93H2,1-17H3,(H,94,108)(H,95,109)(H,96,102)(H,97,103)(H,98,104)(H,99,107)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-4/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-53-/t68-,69+,70+,73+,74-,75+,76+,77+,79+,80+,81+,82+,83+,84+,91-,92+/m0/s1 |
| SMILES | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[C@@H](NC(C)=O)[C@@H](OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C92H151N7O27P2/c1-57(2)29-18-30-58(3)31-19-32-59(4)33-20-34-60(5)35-21-36-61(6)37-22-38-62(7)39-23-40-63(8)41-24-42-64(9)43-25-44-65(10)45-26-46-66(11)47-27-48-67(12)53-54-120-127(116,117)126-128(118,119)125-92-80(97-72(17)103)84(83(77(56-101)123-92)124-91-79(96-71(16)102)82(106)81(105)76(55-100)122-91)121-70(15)86(108)94-68(13)85(107)99-75(90(114)115)51-52-78(104)98-74(50-28-49-73(93)89(112)113)87(109)95-69(14)88(110)111/h29,31,33,35,37,39,41,43,45,47,53,68-70,73-77,79-84,91-92,100-101,105-106H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-56,93H2,1-17H3,(H,94,108)(H,95,109)(H,96,102)(H,97,103)(H,98,104)(H,99,107)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-53-/t68-,69+,70+,73+,74-,75+,76+,77+,79+,80+,81+,82+,83+,84+,91-,92+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:57]([CH3:2])=[CH:29][CH2:18][CH2:30]/[C:58]([CH3:3])=[CH:31]/[CH2:19][CH2:32]/[C:59]([CH3:4])=[CH:33]/[CH2:20][CH2:34]/[C:60]([CH3:5])=[CH:35]\[CH2:21][CH2:36]/[C:61]([CH3:6])=[CH:37]\[CH2:22][CH2:38]/[C:62]([CH3:7])=[CH:39]\[CH2:23][CH2:40]/[C:63]([CH3:8])=[CH:41]\[CH2:24][CH2:42]/[C:64]([CH3:9])=[CH:43]\[CH2:25][CH2:44]/[C:65]([CH3:10])=[CH:45]\[CH2:26][CH2:46]/[C:66]([CH3:11])=[CH:47]\[CH2:27][CH2:48]/[C:67]([CH3:12])=[CH:53]\[CH2:54][O:120][P:127]([OH:116])(=[O:117])[O:126][P:128]([OH:118])(=[O:119])[O:125][C@@H:92]1[C@H:80]([N:97]=[C:72]([CH3:17])[OH:103])[C@@H:84]([O:121][C@H:70]([CH3:15])[C:86](=[N:94][C@@H:68]([CH3:13])[C:85](=[N:99][C@H:75]([CH2:51][CH2:52][C:78](=[N:98][C@@H:74]([CH2:50][CH2:28][CH2:49][C@H:73]([C:89](=[O:112])[OH:113])[NH2:93])[C:87](=[N:95][C@H:69]([CH3:14])[C:88](=[O:110])[OH:111])[OH:109])[OH:104])[C:90](=[O:114])[OH:115])[OH:107])[OH:108])[C@H:83]([O:124][C@H:91]2[C@H:79]([N:96]=[C:71]([CH3:16])[OH:102])[C@@H:82]([OH:106])[C@H:81]([OH:105])[C@@H:76]([CH2:55][OH:100])[O:122]2)[C@@H:77]([CH2:56][OH:101])[O:123]1 |
|