| Properties | Image |
|---|
| MNX_ID | MNXM191204 |
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| reference | slm:000451973 |
| formula | C45H81O16P2 |
| global charge | -3 |
| mol weight | 940.075 |
| InChIKey | IHEXVGPFYLLGHY-SHEDFMIQSA-K |
| InChI | InChI=1S/C45H84O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h13,15,24,26,37,40-45,48-51H,3-12,14,16-23,25,27-36H2,1-2H3,(H,55,56)(H2,52,53,54)/p-3/b15-13+,26-24-/t37-,40+,41+,42-,43-,44-,45+/m1/s1 |
| SMILES | CCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCC/C=C\CCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C45H84O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h13,15,24,26,37,40-45,48-51H,3-12,14,16-23,25,27-36H2,1-2H3,(H,55,56)(H2,52,53,54)/b15-13+,26-24-/t37-,40+,41+,42-,43-,44-,45+/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:3][CH2:5][CH2:7][CH2:9][CH2:11]/[CH:13]=[CH:15]/[CH2:17][CH2:19][CH2:21][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][CH2:33][C:38](=[O:46])[O:57][CH2:35][C@H:37]([CH2:36][O:58][P:63]([OH:55])(=[O:56])[O:61][C@H:45]1[C@H:42]([OH:50])[C@@H:40]([OH:48])[C@H:41]([OH:49])[C@@H:44]([O:60][P:62]([OH:52])([OH:53])=[O:54])[C@H:43]1[OH:51])[O:59][C:39]([CH2:34][CH2:32][CH2:30][CH2:28]/[CH:26]=[CH:24]\[CH2:22][CH2:20][CH2:18][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH3:2])=[O:47] |
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