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Substance Name: Mn(III) Uroporphyrin I
RN: 139385-04-9
InChIKey: OPIYITUFDWQFPD-MXOXSBADSA-K

Note

  • A novel contrast agent for MRI.

Molecular Formula

  • C40-H28-Mn-N4-O16.7H

Molecular Weight

  • 882.6665
 
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Names and Synonyms

Name of Substance

  • Mn(III) Uroporphyrin I

Synonyms

  • (SP-4-2)-(3,8,13,18-Tetrakis(carboxymethyl)-21H,23H-porphine-2,7,12,17-tetrapropanoato(10-)-N21,N22,N23,N24)manganate(7-) heptahydrogen
  • Mnurop-I

Systematic Name

  • Manganate(7-), (3,8,13,18-tetrakis(carboxymethyl)-21H,23H-porphine-2,7,12,17-tetrapropanoato(10-)-N21,N22,N23,N24)-, heptahydrogen, (SP-4-2)-

Registry Numbers

CAS Registry Number

  • 139385-04-9

System Generated Number

  • 0139385049

Molecular Formulas

Molecular Formula

  • C40-H28-Mn-N4-O16.7H

Molecular Formula Fragments

  • C40-H28-Mn-N4-O16
  • COMPONENT
  • H

Structure Descriptors

InChI

1S/C40H38N4O16.Mn/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29;/h13-16H,1-12H2,(H10,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60);/q;+3/p-3/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-;

InChIKey

OPIYITUFDWQFPD-MXOXSBADSA-K

Smiles

[H+].[H+].[H+].[H+].[H+].[H+].[H+].c1\c2c(c(c([n-]2)/cc/3\nc(/cc\4/c(c(/c(/[n-]4)c/c5n/c1/C(=C5CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])C(=C3CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CCC(=O)[O-].[Mn+3]