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 | PAMDB110716 |
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Identification |
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Name: |
precorrin-3B |
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Description: | Heptacarboxylate anion of precorrin-3B. |
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Structure |
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Synonyms: | |
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Chemical Formula: |
C43H43N4O17
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Average Molecular Weight: |
887.83 |
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Monoisotopic Molecular
Weight: |
894.3170962015 |
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InChI Key: |
KJHZYYJBHKAUHS-NXWQJPGNSA-G |
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InChI: |
InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-7/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1 |
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CAS
number: |
Not Available |
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IUPAC Name: | 3,3',3'',3'''-(7S,8S,12S,13S,14R,15S)-2,7,12,18-tetrakis(2-carboxylatoethyl)-3,8,17-tris(carboxylatomethyl)-15-hydroxy-8,13,15-trimethyl-7,8,12,13,14,15,20,24-octahydroporphyrin-131,14-carbolactone |
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Traditional IUPAC Name: |
Not Available |
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SMILES: | CC4(CC(=O)[O-])(C(C3(=CC1(=C(CC(=O)[O-])C(CCC(=O)[O-])=C(N1)CC2(=C(CCC(=O)[O-])C(CC(=O)[O-])=C(N2)C(O)(C)C56(OC(CC(C)(C(C(=CC(=N3)4)N5)CCC(=O)[O-])6)=O)))))CCC(=O)[O-]) |
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Chemical Taxonomy |
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Taxonomy Description | This compound belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. |
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Kingdom |
Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class |
Tetrapyrroles and derivatives |
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Sub Class | Not Available |
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Direct Parent |
Tetrapyrroles and derivatives |
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Alternative Parents |
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Substituents |
- Tetrapyrrole skeleton
- Gamma butyrolactone
- Substituted pyrrole
- Heteroaromatic compound
- Pyrrole
- Pyrrolidine
- Pyrroline
- Tetrahydrofuran
- Tertiary alcohol
- Amino acid or derivatives
- Carboxylic acid ester
- Ketimine
- Amino acid
- Lactone
- Carboxylic acid derivative
- Carboxylic acid
- Secondary aliphatic amine
- Enamine
- Oxacycle
- Azacycle
- Secondary amine
- Organic oxide
- Imine
- Organopnictogen compound
- Organic nitrogen compound
- Amine
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Alcohol
- Organic oxygen compound
- Organic anion
- Aromatic heteropolycyclic compound
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Molecular Framework |
Aromatic heteropolycyclic compounds |
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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: | -7 |
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Melting point: |
Not Available |
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Experimental Properties: |
Not Available |
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Predicted Properties |
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Biological Properties |
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Cellular Locations: |
Not Available |
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Reactions: | |
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Pathways: |
- adenosylcobalamin biosynthesis II (late cobalt incorporation)P381-PWY
- cob(II)yrinate a,c-diamide biosynthesis II (late cobalt incorporation)PWY-7376
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Spectra |
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Spectra: |
Not Available |
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References |
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References: |
Not Available |
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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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