| Properties | Image |
|---|
| MNX_ID | MNXM164049 |
 |
| reference | metacycM:CPD-19253 |
| formula | C22H24N2O9 |
| global charge | 0 |
| mol weight | 460.439 |
| InChIKey | BDCHTYUVFJJQAJ-VBHUKWEBSA-N |
| InChI | InChI=1S/C22H24N2O9/c1-19-8-5-4-6-10(25)12(8)16(27)21(31)11(19)7-9-14(24(2)3)15(26)13(18(23)29)17(28)20(9,30)22(21,32)33-19/h4-6,9,11,14,25-26,30-32H,7H2,1-3H3,(H2,23,29)/t9-,11+,14-,19+,20+,21-,22?/m0/s1 |
| SMILES | C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@]2(O)[C@H]1C[C@H]1[C@]3(O)C(=O)C4=C(C=CC=C4O)[C@@]1(C)OC32O |
MNX internals
| InChI (mnx) | InChI=1/C22H24N2O9/c1-19-8-5-4-6-10(25)12(8)16(27)21(31)11(19)7-9-14(24(2)3)15(26)13(18(23)29)17(28)20(9,30)22(21,32)33-19/h4-6,9,11,14,25-26,30-32H,7H2,1-3H3,(H2,23,29)/t9-,11+,14-,19+,20+,21-,22?/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@@:19]12[C:8]3=[C:12]([C:10]([OH:25])=[CH:6][CH:4]=[CH:5]3)[C:16](=[O:27])[C@@:21]3([OH:31])[C@@H:11]1[CH2:7][C@H:9]1[C@H:14]([N:24]([CH3:2])[CH3:3])[C:15]([OH:26])=[C:13]([C:18](=[NH:23])[OH:29])[C:17](=[O:28])[C@@:20]1([OH:30])[C:22]3([OH:32])[O:33]2 |
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