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pyrrocorphinate

MNXM12828 is deprecated and here replaced by MNXM1101880
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1101880 Image of MNXM1101880
referenceseedM:cpd24795
formulaC42H36N4NiO16
global charge-8
mol weight911.455
InChIKeyDQEFANHIYZBHCU-SZPBGWBTSA-F
InChIInChI=1S/C42H44N4O16.Ni/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H8-,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-2;+2/p-8/b25-13-,27-14-,31-15-;/t23-,24-,41+,42+;/m1./s1
SMILESC[C@@]1(CC(=O)[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(=O)[O-])C8=CC(=[N+]2[Ni-2](N56)(N43)N87)[C@H]1CCC(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C42H45N4O16.Ni/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H9,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q-1;+2/b27-14-;/t23-,24-,41+,42+;/m1./s1 Image of MNXM1101880
SMILES (mnx)[CH3:1][C@:41]1([CH2:17][C:39](=[O:59])[OH:60])[C@H:23]([CH2:5][CH2:9][C:35](=[O:51])[OH:52])[C-:29]2/[CH:14]=[C:27]3[C:21]([CH2:11][C:37](=[O:55])[OH:56])=[C:19]([CH2:3][CH2:7][C:33](=[O:47])[OH:48])[C:25](=[NH+:43]/3)/[CH:13]=[C:26]3/[C:20]([CH2:4][CH2:8][C:34](=[O:49])[OH:50])=[C:22]([CH2:12][C:38](=[O:57])[OH:58])[C:28](=[N:44]3)/[CH:15]=[C:31]3/[C@@:42]([CH3:2])([CH2:18][C:40](=[O:61])[OH:62])[C@H:24]([CH2:6][CH2:10][C:36](=[O:53])[OH:54])/[C:30](=[CH:16]/[C:32]1=[N:45]2)[N-:46]3.[Ni+2:63]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

seed.compound:cpd24795
seedM:cpd24795
DQEFANHIYZBHCU-SZPBGWBTSA-F 		pyrrocorphinate
Ni-sirohydrochlorin

metacyc.compound:CPD-7564
metacycM:CPD-7564
CSCBRZIGJLRQGM-QIISWYHFSA-D 		Ni-sirohydrochlorin

CHEBI:136841
chebi:136841
CSCBRZIGJLRQGM-CJWGFWHSSA-D 		Ni-sirohydrochlorin
nickel-sirohydrochlorin(8-)
{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(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()10-]}nickelate(8-)

kegg.compound:C21510
keggC:C21510
CSCBRZIGJLRQGM-QIISWYHFSA-L 		Nickel-sirohydrochlorin
Ni-sirohydrochlorin

CHEBI:137678
chebi:137678
CSCBRZIGJLRQGM-CJWGFWHSSA-L 		nickel-sirohydrochlorin
Ni-sirohydrochlorin
{3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa(4)N(21),N(22),N(23),N(24)]tetrapropanoato(2-)}nickel

keggC:M_C21510
seedM:M_cpd24795 		secondary/obsolete/fantasy identifier