Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 23:30:47 UTC |
---|
Update Date | 2022-03-07 02:55:41 UTC |
---|
HMDB ID | HMDB0038230 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Bn-NCC-2 |
---|
Description | Bn-NCC-2 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. Bn-NCC-2 has been detected, but not quantified in, brassicas. This could make BN-NCC-2 a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Bn-NCC-2. |
---|
Structure | CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC3OC(CO)C(O)C(O)C3O)C(C)=C(N1)C=O)=C2C InChI=1S/C40H48N4O13/c1-6-19-15(2)23(44-38(19)53)11-22-17(4)21(7-8-28(47)48)32(42-22)30-31(39(54)55)35(50)29-18(5)24(43-33(29)30)12-25-20(16(3)26(13-45)41-25)9-10-56-40-37(52)36(51)34(49)27(14-46)57-40/h6,13,23,27,30-31,34,36-37,40-43,46,49,51-52H,1,7-12,14H2,2-5H3,(H,44,53)(H,47,48)(H,54,55) |
---|
Synonyms | Value | Source |
---|
6-[3-(2-Carboxyethyl)-5-[(4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-2-{[5-formyl-4-methyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1H-pyrrol-2-yl]methyl}-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylate | HMDB |
|
---|
Chemical Formula | C40H48N4O13 |
---|
Average Molecular Weight | 792.8281 |
---|
Monoisotopic Molecular Weight | 792.321787642 |
---|
IUPAC Name | 6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-2-{[5-formyl-4-methyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1H-pyrrol-2-yl]methyl}-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid |
---|
Traditional Name | 6-[3-(2-carboxyethyl)-5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]-2-{[5-formyl-4-methyl-3-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-1H-pyrrol-2-yl]methyl}-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrole-5-carboxylic acid |
---|
CAS Registry Number | 173740-47-1 |
---|
SMILES | CC1=C(C=C)C(=O)NC1CC1=C(C)C(CCC(O)=O)=C(N1)C1C(C(O)=O)C(=O)C2=C1NC(CC1=C(CCOC3OC(CO)C(O)C(O)C3O)C(C)=C(N1)C=O)=C2C |
---|
InChI Identifier | InChI=1S/C40H48N4O13/c1-6-19-15(2)23(44-38(19)53)11-22-17(4)21(7-8-28(47)48)32(42-22)30-31(39(54)55)35(50)29-18(5)24(43-33(29)30)12-25-20(16(3)26(13-45)41-25)9-10-56-40-37(52)36(51)34(49)27(14-46)57-40/h6,13,23,27,30-31,34,36-37,40-43,46,49,51-52H,1,7-12,14H2,2-5H3,(H,44,53)(H,47,48)(H,54,55) |
---|
InChI Key | KHUYAPOQDBVQNV-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | 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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Tetrapyrroles and derivatives |
---|
Sub Class | Not Available |
---|
Direct Parent | Tetrapyrroles and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Tetrapyrrole skeleton
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Aryl ketone
- Aryl alkyl ketone
- Aryl-aldehyde
- Dicarboxylic acid or derivatives
- Monosaccharide
- Oxane
- Substituted pyrrole
- 1,3-dicarbonyl compound
- Vinylogous amide
- Pyrroline
- Pyrrole
- Heteroaromatic compound
- Carboxamide group
- Ketone
- Secondary carboxylic acid amide
- Secondary alcohol
- Lactam
- Azacycle
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Polyol
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Alcohol
- Primary alcohol
- Organic oxide
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Aldehyde
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
---|