| Properties | Image |
|---|
| MNX_ID | MNXM147717 |
 |
| reference | metacycM:CPD-17864 |
| formula | C81H130N4O21P |
| global charge | -3 |
| mol weight | 1526.912 |
| InChIKey | YBSLOMKGQBVSPX-GGGIQCTQSA-K |
| InChI | InChI=1S/C81H133N4O21P/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-100-107(98,99)106-81-69(85-64(16)90)73(70(91)65(49-86)101-81)102-79-67(83-62(14)88)66(82-61(13)87)74(76(105-79)78(96)97)103-80-68(84-63(15)89)71(92)72(93)75(104-80)77(94)95/h29,31,33,35,37,39,41,43,45,50,60,65-76,79-81,86,91-93H,17-28,30,32,34,36,38,40,42,44,46-49H2,1-16H3,(H,82,87)(H,83,88)(H,84,89)(H,85,90)(H,94,95)(H,96,97)(H,98,99)/p-3/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60?,65-,66-,67-,68-,69-,70-,71-,72+,73-,74+,75+,76+,79-,80-,81-/m1/s1 |
| SMILES | CC(=O)N[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP(=O)([O-])OCCC(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)CCCC(C)C)[C@@H]2NC(C)=O)O[C@H](C(=O)[O-])[C@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1NC(C)=O |
MNX internals
| InChI (mnx) | InChI=1/C81H133N4O21P/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-100-107(98,99)106-81-69(85-64(16)90)73(70(91)65(49-86)101-81)102-79-67(83-62(14)88)66(82-61(13)87)74(76(105-79)78(96)97)103-80-68(84-63(15)89)71(92)72(93)75(104-80)77(94)95/h29,31,33,35,37,39,41,43,45,50,60,65-76,79-81,86,91-93H,17-28,30,32,34,36,38,40,42,44,46-49H2,1-16H3,(H,82,87)(H,83,88)(H,84,89)(H,85,90)(H,94,95)(H,96,97)(H,98,99)/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60?,65-,66-,67-,68-,69-,70-,71-,72+,73-,74+,75+,76+,79-,80-,81-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH:50]([CH3:2])[CH2:27][CH2:17][CH2:28]/[C:51]([CH3:3])=[CH:29]/[CH2:18][CH2:30]/[C:52]([CH3:4])=[CH:31]/[CH2:19][CH2:32]/[C:53]([CH3:5])=[CH:33]\[CH2:20][CH2:34]/[C:54]([CH3:6])=[CH:35]\[CH2:21][CH2:36]/[C:55]([CH3:7])=[CH:37]\[CH2:22][CH2:38]/[C:56]([CH3:8])=[CH:39]\[CH2:23][CH2:40]/[C:57]([CH3:9])=[CH:41]\[CH2:24][CH2:42]/[C:58]([CH3:10])=[CH:43]\[CH2:25][CH2:44]/[C:59]([CH3:11])=[CH:45]\[CH2:26][CH2:46][CH:60]([CH3:12])[CH2:47][CH2:48][O:100][P:107]([OH:98])(=[O:99])[O:106][C@@H:81]1[C@H:69]([N:85]=[C:64]([CH3:16])[OH:90])[C@@H:73]([O:102][C@H:79]2[C@H:67]([N:83]=[C:62]([CH3:14])[OH:88])[C@@H:66]([N:82]=[C:61]([CH3:13])[OH:87])[C@H:74]([O:103][C@H:80]3[C@H:68]([N:84]=[C:63]([CH3:15])[OH:89])[C@@H:71]([OH:92])[C@H:72]([OH:93])[C@@H:75]([C:77](=[O:94])[OH:95])[O:104]3)[C@@H:76]([C:78](=[O:96])[OH:97])[O:105]2)[C@H:70]([OH:91])[C@@H:65]([CH2:49][OH:86])[O:101]1 |
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