| Properties | Image |
|---|
| MNX_ID | MNXM148602 |
 |
| reference | metacycM:CPD-15786 |
| formula | C40H52NO14 |
| global charge | 1 |
| mol weight | 770.849 |
| InChIKey | OQDCVONZQOVIMP-HERTZNLPSA-O |
| InChI | InChI=1S/C40H51NO14/c1-7-40(49)16-27(32-22(39(40)48)13-21-33(36(32)47)35(46)31-20(34(21)45)9-8-10-25(31)43)53-29-14-23(41(5)6)37(18(3)51-29)55-30-15-26(44)38(19(4)52-30)54-28-12-11-24(42)17(2)50-28/h8-10,13,17-19,23,26-30,37-39,43-44,47-49H,7,11-12,14-16H2,1-6H3/p+1/t17-,18-,19-,23-,26-,27-,28-,29-,30-,37+,38+,39?,40+/m0/s1 |
| SMILES | CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)C2=C(C=C3C(=O)C4=C(C(=O)C3=C2O)C(O)=CC=C4)C1O |
MNX internals
| InChI (mnx) | InChI=1/C40H51NO14/c1-7-40(49)16-27(32-22(39(40)48)13-21-33(36(32)47)35(46)31-20(34(21)45)9-8-10-25(31)43)53-29-14-23(41(5)6)37(18(3)51-29)55-30-15-26(44)38(19(4)52-30)54-28-12-11-24(42)17(2)50-28/h8-10,13,17-19,23,26-30,37-39,43-44,47-49H,7,11-12,14-16H2,1-6H3/t17-,18-,19-,23-,26-,27-,28-,29-,30-,37+,38+,39?,40+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:7][C@@:40]1([OH:49])[CH2:16][C@H:27]([O:53][C@H:29]2[CH2:14][C@H:23]([N:41]([CH3:5])[CH3:6])[C@H:37]([O:55][C@H:30]3[CH2:15][C@H:26]([OH:44])[C@H:38]([O:54][C@H:28]4[CH2:12][CH2:11][C:24](=[O:42])[C@H:17]([CH3:2])[O:50]4)[C@H:19]([CH3:4])[O:52]3)[C@H:18]([CH3:3])[O:51]2)[C:32]2=[C:22]([CH:13]=[C:21]3[C:33](=[C:36]2[OH:47])[C:35](=[O:46])[C:31]2=[C:20]([CH:9]=[CH:8][CH:10]=[C:25]2[OH:43])[C:34]3=[O:45])[CH:39]1[OH:48] |
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