| Properties | Image |
|---|
| MNX_ID | MNXM13873 |
 |
| reference | metacycM:CPD-8162 |
| formula | C49H86O15 |
| global charge | 0 |
| mol weight | 915.212 |
| InChIKey | IJEZFJFCQWYKEM-HZDSJJKASA-N |
| InChI | InChI=1S/C49H86O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5,7,11,13,17-18,37-39,42-50,53-58H,3-4,6,8-10,12,14-16,19-36H2,1-2H3/b7-5-,13-11-,18-17-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49-/m1/s1 |
| SMILES | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C49H86O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5,7,11,13,17-18,37-39,42-50,53-58H,3-4,6,8-10,12,14-16,19-36H2,1-2H3/b7-5-,13-11-,18-17-/t37-,38-,39-,42+,43+,44+,45+,46-,47-,48-,49-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:3]/[CH:5]=[CH:7]\[CH2:9]/[CH:11]=[CH:13]\[CH2:15]/[CH:17]=[CH:18]\[CH2:20][CH2:21][CH2:23][CH2:25][CH2:27][CH2:29][CH2:31][C:40](=[O:51])[O:59][CH2:34][C@H:37]([CH2:35][O:60][C@H:48]1[C@H:47]([OH:58])[C@@H:45]([OH:56])[C@@H:43]([OH:54])[C@@H:39]([CH2:36][O:61][C@H:49]2[C@H:46]([OH:57])[C@@H:44]([OH:55])[C@@H:42]([OH:53])[C@@H:38]([CH2:33][OH:50])[O:63]2)[O:64]1)[O:62][C:41]([CH2:32][CH2:30][CH2:28][CH2:26][CH2:24][CH2:22][CH2:19][CH2:16][CH2:14][CH2:12][CH2:10][CH2:8][CH2:6][CH2:4][CH3:2])=[O:52] |
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