| Properties | Image |
|---|
| MNX_ID | MNXM19664 |
 |
| reference | metacycM:CPD-13529 |
| formula | C19H29N3O12 |
| global charge | -2 |
| mol weight | 491.45 |
| InChIKey | ONWXTUROIDEFMO-UHFFFAOYSA-L |
| InChI | InChI=1S/C19H31N3O12/c1-7(16(28)22-10(18(30)31)4-5-12(25)26)20-17(29)8(2)33-15-13(21-9(3)24)19(32)34-11(6-23)14(15)27/h7-8,10-11,13-15,19,23,27,32H,4-6H2,1-3H3,(H,20,29)(H,21,24)(H,22,28)(H,25,26)(H,30,31)/p-2 |
| SMILES | CC(=O)NC1C(O)OC(CO)C(O)C1OC(C)C(=O)NC(C)C(=O)NC(CCC(=O)[O-])C(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C19H31N3O12/c1-7(16(28)22-10(18(30)31)4-5-12(25)26)20-17(29)8(2)33-15-13(21-9(3)24)19(32)34-11(6-23)14(15)27/h7-8,10-11,13-15,19,23,27,32H,4-6H2,1-3H3,(H,20,29)(H,21,24)(H,22,28)(H,25,26)(H,30,31)/t7?,8?,10?,11?,13?,14?,15?,19? |
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| SMILES (mnx) | [CH3:1][CH:7]([C:16](=[N:22][CH:10]([CH2:4][CH2:5][C:12](=[O:25])[OH:26])[C:18](=[O:30])[OH:31])[OH:28])[N:20]=[C:17]([CH:8]([CH3:2])[O:33][CH:15]1[CH:13]([N:21]=[C:9]([CH3:3])[OH:24])[CH:19]([OH:32])[O:34][CH:11]([CH2:6][OH:23])[CH:14]1[OH:27])[OH:29] |
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