| Properties | Image |
|---|
| MNX_ID | MNXM13291 |
 |
| reference | metacycM:CPD-12768 |
| formula | C67H110O17P2 |
| global charge | -2 |
| mol weight | 1249.548 |
| InChIKey | PISUQUAXARITNN-JRSQUVJUSA-L |
| InChI | InChI=1S/C67H112O17P2/c1-13-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)46-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(45-69)81-67)82-66-63(73)61(71)60(70)58(44-68)80-66/h13,25,27,29,31,33,35,37,39,41,43,58-74H,14-24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b47-13-,48-25-,49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39+,56-41+,57-43+/t58-,59-,60-,61+,62-,63-,64-,65-,66+,67-/m1/s1 |
| SMILES | C/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)CC/C=C(\C)COP(=O)([O-])OP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C67H112O17P2/c1-13-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)46-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(45-69)81-67)82-66-63(73)61(71)60(70)58(44-68)80-66/h13,25,27,29,31,33,35,37,39,41,43,58-74H,14-24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/b47-13-,48-25-,49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39+,56-41+,57-43+/t58-,59-,60-,61+,62-,63-,64-,65-,66+,67-/m1/s1 |
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| SMILES (mnx) | [CH3:1]/[CH:13]=[C:47](/[CH3:2])[CH2:24][CH2:14]/[CH:25]=[C:48](/[CH3:3])[CH2:26][CH2:15]/[CH:27]=[C:49](/[CH3:4])[CH2:28][CH2:16]/[CH:29]=[C:50](/[CH3:5])[CH2:30][CH2:17]/[CH:31]=[C:51](/[CH3:6])[CH2:32][CH2:18]/[CH:33]=[C:52](/[CH3:7])[CH2:34][CH2:19]/[CH:35]=[C:53](/[CH3:8])[CH2:36][CH2:20]/[CH:37]=[C:54](/[CH3:9])[CH2:38][CH2:21]/[CH:39]=[C:55](\[CH3:10])[CH2:40][CH2:22]/[CH:41]=[C:56](\[CH3:11])[CH2:42][CH2:23]/[CH:43]=[C:57](\[CH3:12])[CH2:46][O:79][P:85]([OH:75])(=[O:76])[O:84][P:86]([OH:77])(=[O:78])[O:83][C@@H:67]1[C@H:64]([OH:74])[C@@H:62]([OH:72])[C@H:65]([O:82][C@H:66]2[C@H:63]([OH:73])[C@@H:61]([OH:71])[C@H:60]([OH:70])[C@@H:58]([CH2:44][OH:68])[O:80]2)[C@@H:59]([CH2:45][OH:69])[O:81]1 |
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