| Properties | Image |
|---|
| MNX_ID | MNXM161448 |
 |
| reference | keggD:D03816 |
| formula | C50H78CaO12 |
| global charge | 0 |
| mol weight | 911.24 |
| InChIKey | FGHWDPOUOIKHKK-XQOMDNQHSA-L |
| InChI | InChI=1S/2C25H40O6.Ca/c2*1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29;/h2*7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29);/q;;+2/p-2/t2*15-,16-,18+,19+,20-,21-,23-;/m00./s1 |
| SMILES | CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Ca+2] |
MNX internals
| InChI (mnx) | InChI=1/2C25H40O6.Ca/c2*1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29;/h2*7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29);/q;;+2/t2*15-,16-,18+,19+,20-,21-,23-;/m00./s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:6][C:25]([CH3:4])([CH3:5])[C:24](=[O:30])[O:31][C@H:21]1[CH2:12][C@@H:15]([CH3:2])[CH:11]=[C:17]2[CH:8]=[CH:7][C@H:16]([CH3:3])[C@H:20]([CH2:10][CH2:9][C@H:18]([CH2:13][C@H:19]([CH2:14][C:22](=[O:28])[OH:29])[OH:27])[OH:26])[C@H:23]21.[CH3:32][CH2:37][C:56]([CH3:35])([CH3:36])[C:55](=[O:61])[O:62][C@H:52]1[CH2:43][C@@H:46]([CH3:33])[CH:42]=[C:48]2[CH:39]=[CH:38][C@H:47]([CH3:34])[C@H:51]([CH2:41][CH2:40][C@H:49]([CH2:44][C@H:50]([CH2:45][C:53](=[O:59])[OH:60])[OH:58])[OH:57])[C@H:54]21.[Ca+2:63] |
|