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berbamunine

PropertiesImage
MNX_IDMNXM3218 Image of MNXM3218
referencechebi:57894
formulaC36H42N2O6
global charge2
mol weight598.74
InChIKeyFDABVSXGAMFQQH-XZWHSSHBSA-P
InChIInChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30+/m0/s1
SMILESCOC1=CC2=C(C=C1O)[C@H](CC1=CC=C(OC3=C(O)C=CC(C[C@@H]4C5=CC(O)=C(OC)C=C5CC[NH+]4C)=C3)C=C1)[NH+](C)CC2
MNX internals
InChI (mnx)InChI=1/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30+/m0/s1 Image of MNXM3218
SMILES (mnx)[CH3:1][N:37]1[CH2:13][CH2:11][C:24]2=[CH:18][C:34]([O:42][CH3:3])=[C:32]([OH:40])[CH:20]=[C:27]2[C@@H:29]1[CH2:15][C:22]1=[CH:6][CH:9]=[C:26]([O:44][C:36]2=[C:31]([OH:39])[CH:10]=[CH:7][C:23]([CH2:16][C@@H:30]3[C:28]4=[CH:21][C:33]([OH:41])=[C:35]([O:43][CH3:4])[CH:19]=[C:25]4[CH2:12][CH2:14][N:38]3[CH3:2])=[CH:17]2)[CH:8]=[CH:5]1
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)5
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57894
chebi:57894
FDABVSXGAMFQQH-XZWHSSHBSA-P 		berbamunine
(1S)-7-hydroxy-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium
berbamunine cation
berbamunine(2+)
berbamuninium
berbamuninium cation
berbamuninium(2+)

seed.compound:cpd03082
seedM:cpd03082
FDABVSXGAMFQQH-XZWHSSHBSA-P 		Berbamunine
(1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4- tetrahydro-7-hydroxy-6-methoxy-2-methyl-1- isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7- isoquinolinol
(1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol
(1S)-1,2,3,4-tetrahydro-1-[ [4-[2-hydroxy-5-[ [ (1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl ]methyl ]phenoxy ]phenyl ]methyl ]-6-methoxy-2-methyl-7-isoquinolinol
berbamunine

kegg.compound:C05177
keggC:C05177
FDABVSXGAMFQQH-XZWHSSHBSA-N 		Berbamunine
(1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol

CHEBI:16777
chebi:16777
FDABVSXGAMFQQH-XZWHSSHBSA-N 		berbamunine
(1S)-1,2,3,4-Tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol
(1S)-1,2,3,4-tetrahydro-1-[[4-[2-hydroxy-5-[[(1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenyl]methyl]-6-methoxy-2-methyl-7-isoquinolinol
(1S)-1-[4-(2-hydroxy-5-{[(1R)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)benzyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
Berbamunine

metacyc.compound:BERBAMUNINE
metacycM:BERBAMUNINE
FDABVSXGAMFQQH-XZWHSSHBSA-P 		berbamunine
(1S)-1,2,3,4-tetrahydro-1-[ [4-[2-hydroxy-5-[ [ (1R)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl ]methyl ]phenoxy ]phenyl ]methyl ]-6-methoxy-2-methyl-7-isoquinolinol

chebi:13892
chebi:22752
chebi:3064
keggC:M_C05177
seedM:M_cpd03082 		secondary/obsolete/fantasy identifier