Morphine-3-glucuronide
PubChem CID: 5484731
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| Compound Synonyms | Morphine-3-glucuronide, 20290-09-9, Morphine-3-beta-D-glucuronide, O27Z9CH39A, CHEBI:80631, DTXSID80174157, (2S,3S,4S,5R,6S)-6-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, MORPHINE 3-O-.BETA.-D-GLUCURONIDE, .beta.-D-Glucopyranosiduronic acid, (5.alpha.,6.alpha.)-7,8-didehydro-4,5-epoxy-6-hydroxy-17-methylmorphinan-3-yl, beta-D-Glucopyranosiduronic acid, (5alpha,6alpha)-7,8-didehydro-4,5-epoxy-6-hydroxy-17-methylmorphinan-3-yl, Morphine 3-beta-D-glucuronide, GLUCOPYRANOSIDURONIC ACID, MORPHINE-3, .BETA.-D-, (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-14-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-10-yl]oxy}oxane-2-carboxylic acid, morphine-3beta-D-glucuronide, UNII-O27Z9CH39A, Morphine 3-b-D-Glucuronide (0.1 mg/mL in Methanol/Water 1:1), Morphine 3-b-D-Glucuronide (1.0 mg/mL in Methanol w/0.05% NaOH), Morphine-3G, (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(((1S,5R,13R,14S,17R)-14-hydroxy-4-methyl-12-oxa-4-azapentacyclo(9.6.1.0^(1,13).0^(5,17).0^(7,18))octadeca-7(18),8,10,15-tetraen-10-yl)oxy)oxane-2-carboxylic acid, (2S,3S,4S,5R,6S)-6-(((4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro(3,2-e)isoquinolin-9-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid, morphin-3-glucuronid, CHEMBL1329, Morphine 3-?-D-Glucuronide, (-)-Morphine 3-glucuronide, Morfina 3beta- D-Glucuronide, SCHEMBL3843209, DTXCID5096648, BDBM224029, MORPHINE 3-GLUCURONIDE(MINOR), MORPHINE 3-O-BETA-D-GLUCURONIDE, NS00007611, GLUCOPYRANOSIDURONIC ACID, MORPHINE-3, BETA-D-, Q65707098, Morphine-3-Beta-D-glucuronide, 1mg/ml in Methanol/Water : 1/1, (5?,6?)-7,8-Didehydro-4,5-epoxy-6-hydroxy-17-methylmorphinan-3-yl ?-d-Glucopyranosiduronic Acid, 3-Glucuronosidomorphine, Morphine 3-O-Glucuronide, |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3S,4S,5R,6S)-6-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Is Pains | False |
| Molecular Formula | C23H27NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WAEXKFONHRHFBZ-ZXDZBKESSA-N |
| Fcsp3 | 0.6086956521739131 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Morphine-3-glucuronide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 461.169 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 461.169 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 461.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7350408545454548 |
| Inchi | InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22+,23-/m0/s1 |
| Smiles | CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O[C@H]3[C@H](C=C4)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients