| Properties | Image |
|---|
| MNX_ID | MNXM148106 |
 |
| reference | metacycM:CPD-17892 |
| formula | C67H111O15P |
| global charge | -2 |
| mol weight | 1187.584 |
| InChIKey | VLMMSEFJPXMEJS-LTWRTUFVSA-L |
| InChI | InChI=1S/C67H113O15P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-78-83(76,77)82-67-62(73)60(71)63(57(45-68)79-67)80-66-61(72)58(69)59(70)64(81-66)65(74)75/h25,27,29,31,33,35,37,39,41,46,56-64,66-73H,13-24,26,28,30,32,34,36,38,40,42-45H2,1-12H3,(H,74,75)(H,76,77)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56?,57-,58+,59+,60-,61-,62-,63-,64+,66-,67-/m1/s1 |
| SMILES | C/C(=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CCC(C)CCOP(=O)([O-])O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCCC(C)C |
MNX internals
| InChI (mnx) | InChI=1/C67H113O15P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-78-83(76,77)82-67-62(73)60(71)63(57(45-68)79-67)80-66-61(72)58(69)59(70)64(81-66)65(74)75/h25,27,29,31,33,35,37,39,41,46,56-64,66-73H,13-24,26,28,30,32,34,36,38,40,42-45H2,1-12H3,(H,74,75)(H,76,77)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56?,57-,58+,59+,60-,61-,62-,63-,64+,66-,67-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:46]([CH3:2])[CH2:23][CH2:13][CH2:24]/[C:47]([CH3:3])=[CH:25]/[CH2:14][CH2:26]/[C:48]([CH3:4])=[CH:27]/[CH2:15][CH2:28]/[C:49]([CH3:5])=[CH:29]\[CH2:16][CH2:30]/[C:50]([CH3:6])=[CH:31]\[CH2:17][CH2:32]/[C:51]([CH3:7])=[CH:33]\[CH2:18][CH2:34]/[C:52]([CH3:8])=[CH:35]\[CH2:19][CH2:36]/[C:53]([CH3:9])=[CH:37]\[CH2:20][CH2:38]/[C:54]([CH3:10])=[CH:39]\[CH2:21][CH2:40]/[C:55]([CH3:11])=[CH:41]\[CH2:22][CH2:42][CH:56]([CH3:12])[CH2:43][CH2:44][O:78][P:83]([OH:76])(=[O:77])[O:82][C@@H:67]1[C@H:62]([OH:73])[C@@H:60]([OH:71])[C@H:63]([O:80][C@H:66]2[C@H:61]([OH:72])[C@@H:58]([OH:69])[C@H:59]([OH:70])[C@@H:64]([C:65](=[O:74])[OH:75])[O:81]2)[C@@H:57]([CH2:45][OH:68])[O:79]1 |
|