Record Information |
---|
Version | 1.0 |
---|
Creation date | 2011-09-21 00:40:39 UTC |
---|
Update date | 2015-07-21 06:58:01 UTC |
---|
Primary ID | FDB024151 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Cob(I)yrinate a,c diamide |
---|
Description | Cob(I)yrinate a,c diamide is an intermediate in porphyrin and chlorophyll metabolism. It is the sixth to last step in the synthesis of vitamin B12 coenzyme and is converted from Cob(II)yrinate a,c diamide via the enzyme cob(II)yrinic acid a,c-diamide reductase [EC:1.16.8.1]. It is then converted to adenosyl cobyrinate a,c diamide via the enzyme cob(I)alamin adenosyltransferase [EC:2.5.1.17]. [HMDB] |
---|
CAS Number | Not Available |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C45H61CoN6O12 |
---|
IUPAC name | [(1R,3R,4R,8S,13S,14S,18S,19S)-14,19-bis(carbamoylmethyl)-4,8,13,18-tetrakis(2-carboxyethyl)-3-(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobalt |
---|
InChI Identifier | InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t23-,24-,25-,26+,40?,42-,43+,44+,45+;/m1./s1 |
---|
InChI Key | NKLHEMWEQJCPPF-YYYLUSCNSA-M |
---|
Isomeric SMILES | [Co]N1\C2=C(C)/C3=N/C(=C\C4=N\C(=C(C)/C5=NC([C@H](CC(O)=O)[C@@]5(C)CCC(O)=O)[C@@]1(C)[C@@](C)(CC(N)=O)[C@@H]2CCC(O)=O)\[C@@H](CCC(O)=O)C4(C)C)/[C@@H](CCC(O)=O)[C@]3(C)CC(N)=O |
---|
Average Molecular Weight | 936.932 |
---|
Monoisotopic Molecular Weight | 936.36794664 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as precorrins. These are intermediates formed by methylation at one or more of the four rings prior to the formation of the macrocyclic corrin ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Tetrapyrroles and derivatives |
---|
Sub Class | Corrinoids |
---|
Direct Parent | Precorrins |
---|
Alternative Parents | |
---|
Substituents | - Precorrin
- Metallotetrapyrrole skeleton
- Pentacarboxylic acid or derivatives
- Fatty amide
- Fatty acyl
- Pyrrolidine
- Pyrroline
- Carboxamide group
- Ketimine
- Primary carboxylic acid amide
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Azacycle
- Organic transition metal salt
- Organic metal salt
- Carboxylic acid derivative
- Carboxylic acid
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Carbonyl group
- Imine
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Organic salt
- Aliphatic heteropolycyclic compound
|
---|
Molecular Framework | Aliphatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Biological location: Source: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Not Available |
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00mo-0000000094-3d6e4ce7f8817f98cd4f | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00tf-0000000092-38588470e15aa828745c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f7k-0000000090-c323c3865a18a80f498b | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000f-0000000096-722a9c0c2d8af90c6ce7 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00dj-0000000091-496e6ce7a3b7dd183ef4 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006y-4000000090-fe5170e3906f83771081 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0000000009-40a9ddf2a8a42c740943 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00ku-1000000193-a58d27de536d92012d5d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014j-0000000191-4a95123c692454052509 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0hg9-0000000039-719e3f3aa129c1bd48c0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0wmi-0000000093-e9b89c379897d4d94bcb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0aor-5000000190-d4444dc338b35e0bd39a | 2021-09-22 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | Not Available |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | C06505 |
---|
Pubchem Compound ID | Not Available |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | 28531 |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB06904 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|