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Record Information |
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| Version |
1.0 |
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| Update Date |
1/22/2018 11:54:54 AM |
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Metabolite ID | PAMDB120409 |
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Identification |
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| Name: |
siroheme |
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| Description: | A cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of siroheme; major species at pH 7.3. |
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Structure |
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| Synonyms: | - siroheme
- siroheme hexaanion
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Chemical Formula: |
C42H36N4O16FE |
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| Average Molecular Weight: |
908.611 |
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| Monoisotopic Molecular
Weight: |
916.21014 |
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| InChI Key: |
DLKSSIHHLYNIKN-QIISWYHFSA-D |
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| InChI: | InChI=1S/C42H46N4O16.Fe/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,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-10/t23-,24-,41+,42+;/m1./s1 |
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| CAS
number: |
Not Available |
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| IUPAC Name: | [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-κN21,κN22,κN23,κN24]tetrapropanoato(10−)]ferrate(6−) |
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Traditional IUPAC Name: |
Not Available |
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| SMILES: | CC4(CC(=O)[O-])(C(CCC(=O)[O-])C6(=CC8(=C(CC([O-])=O)C(CCC(=O)[O-])=C7(N([Fe]25(N1(C(C(CCC([O-])=O)=C(CC(=O)[O-])C=1C=C3(C(C)(CC(=O)[O-])C(CCC(=O)[O-])C(N23)=CC4=N56))=C7)))8)))) |
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Chemical Taxonomy |
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Taxonomy Description | Not Available |
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Kingdom |
Not Available |
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| Super Class | Not Available |
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Class |
Not Available |
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| Sub Class | Not Available |
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Direct Parent |
Not Available |
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| Alternative Parents |
Not Available |
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| Substituents |
Not Available |
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| Molecular Framework |
Not Available |
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| External Descriptors |
Not Available |
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Physical Properties |
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| State: |
Not Available |
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| Charge: | -8 |
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Melting point: |
Not Available |
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| Experimental Properties: |
Not Available |
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| Predicted Properties |
| Property | Value | Source |
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| Molecular Weight | 908.607 g/mol | PubChem | | Hydrogen Bond Donor Count | 0 | PubChem | | Hydrogen Bond Acceptor Count | 20 | PubChem | | Rotatable Bond Count | 12 | PubChem | | Exact Mass | 908.148 g/mol | PubChem | | Monoisotopic Mass | 908.148 g/mol | PubChem | | Topological Polar Surface Area | 348 A^2 | PubChem | | Heavy Atom Count | 63 | PubChem | | Formal Charge | -8 | PubChem | | Complexity | 2140 | PubChem | | Isotope Atom Count | 0 | PubChem | | Defined Atom Stereocenter Count | 4 | PubChem | | Undefined Atom Stereocenter Count | 0 | PubChem | | Defined Bond Stereocenter Count | 0 | PubChem | | Undefined Bond Stereocenter Count | 0 | PubChem | | Covalently-Bonded Unit Count | 2 | PubChem |
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Biological Properties |
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| Cellular Locations: |
Not Available |
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| Reactions: | |
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Pathways: |
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Spectra |
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| Spectra: |
Not Available |
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References |
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| References: |
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| Synthesis Reference: |
Not Available |
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| Material Safety Data Sheet (MSDS) |
Not Available |
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Links |
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| External Links: |
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