| Properties | Image |
|---|
| MNX_ID | MNXM12378 |
 |
| reference | metacycM:CPD-12303 |
| formula | C83H135N6O20P2 |
| global charge | -3 |
| mol weight | 1598.963 |
| InChIKey | KCROFJGXXSCHGA-YGMFIXCYSA-K |
| InChI | InChI=1S/C83H138N6O20P2/c1-56(2)29-19-30-57(3)31-20-32-58(4)33-21-34-59(5)35-22-36-60(6)37-23-38-61(7)39-24-40-62(8)41-25-42-63(9)43-26-44-64(10)45-27-46-65(11)47-28-48-66(12)52-54-105-110(101,102)109-111(103,104)108-83-75(87-70(16)91)77(76(93)73(55-90)107-83)106-69(15)79(95)85-67(13)78(94)89-72(82(99)100)50-51-74(92)88-71(49-17-18-53-84)80(96)86-68(14)81(97)98/h29,31,33,35,37,39,41,43,45,47,52,67-69,71-73,75-77,83,90,93H,17-28,30,32,34,36,38,40,42,44,46,48-51,53-55,84H2,1-16H3,(H,85,95)(H,86,96)(H,87,91)(H,88,92)(H,89,94)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/p-3/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-52-/t67-,68+,69+,71-,72+,73+,75+,76+,77+,83+/m0/s1 |
| SMILES | CC(=O)N[C@H]1[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](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C83H138N6O20P2/c1-56(2)29-19-30-57(3)31-20-32-58(4)33-21-34-59(5)35-22-36-60(6)37-23-38-61(7)39-24-40-62(8)41-25-42-63(9)43-26-44-64(10)45-27-46-65(11)47-28-48-66(12)52-54-105-110(101,102)109-111(103,104)108-83-75(87-70(16)91)77(76(93)73(55-90)107-83)106-69(15)79(95)85-67(13)78(94)89-72(82(99)100)50-51-74(92)88-71(49-17-18-53-84)80(96)86-68(14)81(97)98/h29,31,33,35,37,39,41,43,45,47,52,67-69,71-73,75-77,83,90,93H,17-28,30,32,34,36,38,40,42,44,46,48-51,53-55,84H2,1-16H3,(H,85,95)(H,86,96)(H,87,91)(H,88,92)(H,89,94)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-52-/t67-,68+,69+,71-,72+,73+,75+,76+,77+,83+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:56]([CH3:2])=[CH:29][CH2:19][CH2:30]/[C:57]([CH3:3])=[CH:31]/[CH2:20][CH2:32]/[C:58]([CH3:4])=[CH:33]/[CH2:21][CH2:34]/[C:59]([CH3:5])=[CH:35]\[CH2:22][CH2:36]/[C:60]([CH3:6])=[CH:37]\[CH2:23][CH2:38]/[C:61]([CH3:7])=[CH:39]\[CH2:24][CH2:40]/[C:62]([CH3:8])=[CH:41]\[CH2:25][CH2:42]/[C:63]([CH3:9])=[CH:43]\[CH2:26][CH2:44]/[C:64]([CH3:10])=[CH:45]\[CH2:27][CH2:46]/[C:65]([CH3:11])=[CH:47]\[CH2:28][CH2:48]/[C:66]([CH3:12])=[CH:52]\[CH2:54][O:105][P:110]([OH:101])(=[O:102])[O:109][P:111]([OH:103])(=[O:104])[O:108][C@@H:83]1[C@H:75]([N:87]=[C:70]([CH3:16])[OH:91])[C@@H:77]([O:106][C@H:69]([CH3:15])[C:79](=[N:85][C@@H:67]([CH3:13])[C:78](=[N:89][C@H:72]([CH2:50][CH2:51][C:74](=[N:88][C@@H:71]([CH2:49][CH2:17][CH2:18][CH2:53][NH2:84])[C:80](=[N:86][C@H:68]([CH3:14])[C:81](=[O:97])[OH:98])[OH:96])[OH:92])[C:82](=[O:99])[OH:100])[OH:94])[OH:95])[C@H:76]([OH:93])[C@@H:73]([CH2:55][OH:90])[O:107]1 |
|