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dihydrocorphinate

MNXM11372 is deprecated and here replaced by MNXM1101291
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1101291 Image of MNXM1101291
referenceseedM:cpd24796
formulaC42H40N6NiO14
global charge-6
mol weight911.503
InChIKeyHNPUFDWBZUVPBF-SZPBGWBTSA-H
InChIInChI=1S/C42H46N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10-,43,44,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-2;+2/p-6/b25-13-,27-14-,31-15-;/t23-,24-,41+,42+;/m1./s1
SMILESC[C@@]1(CC(N)=O)C2=CC3=C(CC(=O)[O-])C(CCC(=O)[O-])=C4C=C5C(CCC(=O)[O-])=C(CC(=O)[O-])C6=C[C+]7[C@@H](CCC(=O)[O-])[C@](C)(CC(N)=O)C8=CC(=[N+]2[Ni-2](N56)(N43)N87)[C@H]1CCC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C42H47N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H11,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/b27-14-;/t23-,24-,41+,42+;/m1./s1 Image of MNXM1101291
SMILES (mnx)[CH3:1][C@:41]1([CH2:17][C:33](=[NH2+:43])[OH:49])[C@H:23]([CH2:5][CH2:9][C:37](=[O:55])[OH:56])[C-:29]2/[CH:14]=[C:27]3[C:21]([CH2:11][C:39](=[O:59])[OH:60])=[C:19]([CH2:3][CH2:7][C:35](=[O:51])[OH:52])[C:25](=[N:45]/3)/[CH:13]=[C:26]3/[C:20]([CH2:4][CH2:8][C:36](=[O:53])[OH:54])=[C:22]([CH2:12][C:40](=[O:61])[OH:62])[C:28](=[N:46]3)/[CH:15]=[C:31]3/[C@@:42]([CH3:2])([CH2:18][C:34](=[NH:44])[OH:50])[C@H:24]([CH2:6][CH2:10][C:38](=[O:57])[OH:58])/[C:30](=[CH:16]/[C:32]1=[N:47]2)[N-:48]3.[Ni+2:63]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)6
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

seed.compound:cpd24796
seedM:cpd24796
HNPUFDWBZUVPBF-SZPBGWBTSA-H 		dihydrocorphinate
Ni-sirohydrochlorin a,c-diamide

metacyc.compound:CPD-7590
metacycM:CPD-7590
RIGHEWUFSUWNMM-QIISWYHFSA-F 		Ni-sirohydrochlorin a,c-diamide

CHEBI:136887
chebi:136887
RIGHEWUFSUWNMM-CJWGFWHSSA-F 		Ni-sirohydrochlorin a,c-diamide
nickel-sirohydrochlorin a,c-diamide(6-)
{3,3',3'',3'''-[(7S,8S,12S,13S)-8,13-bis(2-amino-2-oxoethyl)-3,17-bis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetra(propanoato)(8-)}nickelate(6-)

kegg.compound:C21511
keggC:C21511
RIGHEWUFSUWNMM-QIISWYHFSA-L 		Nickel-sirohydrochlorin a,c-diamide
Ni-sirohydrochlorin a,c-diamide

CHEBI:137696
chebi:137696
RIGHEWUFSUWNMM-CJWGFWHSSA-L 		nickel-sirohydrochlorin a,c-diamide
Ni-sirohydrochlorin a,c-diamide
{3,3',3'',3'''-[(7S,8S,12S,13S)-8,13-bis(2-amino-2-oxoethyl)-3,17-bis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetra(propanoato)(2-)}nickel

keggC:M_C21511
seedM:M_cpd24796 		secondary/obsolete/fantasy identifier