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Milnacipran carbamoyl O-glucuronide

PropertiesImage
MNX_IDMNXM1595439 Image of MNXM1595439
referencevmhM:milncarbog
vmhM:milncarbog
formulaC22H29N2O9
global charge-1
mol weight465.479
InChIKeyCJQUAXXSVBPRHH-BHNQXGFYSA-M
InChIInChI=1S/C22H30N2O9/c1-3-24(4-2)20(30)22(12-8-6-5-7-9-12)10-13(22)11-23-21(31)33-19-16(27)14(25)15(26)17(32-19)18(28)29/h5-9,13-17,19,25-27H,3-4,10-11H2,1-2H3,(H,23,31)(H,28,29)/p-1/t13-,14+,15+,16-,17+,19+,22+/m1/s1
SMILESCCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CNC(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
MNX internals
InChI (mnx)InChI=1/C22H30N2O9/c1-3-24(4-2)20(30)22(12-8-6-5-7-9-12)10-13(22)11-23-21(31)33-19-16(27)14(25)15(26)17(32-19)18(28)29/h5-9,13-17,19,25-27H,3-4,10-11H2,1-2H3,(H,23,31)(H,28,29)/t13-,14+,15+,16-,17+,19+,22+/m1/s1 Image of MNXM1595439
SMILES (mnx)[CH3:1][CH2:3][N:24]([CH2:4][CH3:2])[C:20]([C@:22]1([c:12]2[cH:8][cH:6][cH:5][cH:7][cH:9]2)[CH2:10][C@@H:13]1[CH2:11][NH:23][C:21](=[O:31])[O:33][C@H:19]1[C@H:16]([OH:27])[C@@H:14]([OH:25])[C@H:15]([OH:26])[C@@H:17]([C:18]([OH:28])=[O:29])[O:32]1)=[O:30]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)6
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

vmhM:milncarbog
vmhM:milncarbog
vmhmetabolite:milncarbog
vmhmetabolite:milncarbog
CJQUAXXSVBPRHH-BHNQXGFYSA-M 		Milnacipran carbamoyl O-glucuronide

vmhM:M_milncarbog 		secondary/obsolete/fantasy identifier