| Properties | Image |
|---|
| MNX_ID | MNXM1100633 |
 |
| reference | metacycM:CPD-19533 |
| formula | C27H37N2O9 |
| global charge | 1 |
| mol weight | 533.598 |
| InChIKey | HZZMXWZOTXPILK-AWTFMMIESA-O |
| InChI | InChI=1S/C27H36N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h4-7,12-13,16,19-20,22-24,26-33H,3,8-11H2,1-2H3/p+1/t13-,16+,19+,20+,22+,23-,24+,26+,27-/m1/s1 |
| SMILES | CC[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1[NH2+]CCC2=C1NC1=CC=CC=C12 |
MNX internals
| InChI (mnx) | InChI=1/C27H36N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h4-7,12-13,16,19-20,22-24,26-33H,3,8-11H2,1-2H3/t13-,16+,19+,20+,22+,23-,24+,26+,27-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:3][C@@H:13]1[C@H:16]([CH2:10][C@H:19]2[C:21]3=[C:15]([CH2:8][CH2:9][NH:28]2)[C:14]2=[CH:6][CH:4]=[CH:5][CH:7]=[C:18]2[NH:29]3)[C:17]([C:25](=[O:34])[O:35][CH3:2])=[CH:12][O:36][C@H:26]1[O:38][C@@H:27]1[C@@H:24]([OH:33])[C@H:23]([OH:32])[C@@H:22]([OH:31])[C@H:20]([CH2:11][OH:30])[O:37]1 |
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