Record Information |
---|
Version | 2.0 |
---|
Created at | 2024-05-11 03:24:16 UTC |
---|
Updated at | 2024-09-03 04:21:14 UTC |
---|
NP-MRD ID | NP0333120 |
---|
Natural Product DOI | https://doi.org/10.57994/2420 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Bulbiferamide A |
---|
Description | Bulbiferamide A belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Bulbiferamide A was first documented in 2023 (PMID: 37092875). Based on a literature review very few articles have been published on Bulbiferamide A. |
---|
Structure | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CN(C3=CC=CC=C23)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC1=O)NC(=O)[C@H](CC(C)C)NC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O InChI=1S/C45H64N10O8/c1-7-27(6)37-41(59)49-31(17-13-19-48-44(46)47)38(56)51-34(21-26(4)5)42(60)55-24-29(30-16-11-12-18-36(30)55)23-33(40(58)54-37)50-39(57)32(20-25(2)3)52-45(63)53-35(43(61)62)22-28-14-9-8-10-15-28/h8-12,14-16,18,24-27,31-35,37H,7,13,17,19-23H2,1-6H3,(H,49,59)(H,50,57)(H,51,56)(H,54,58)(H,61,62)(H4,46,47,48)(H2,52,53,63)/t27-,31-,32-,33-,34-,35-,37-/m0/s1 |
---|
Synonyms | Value | Source |
---|
(2S)-2-{[(Z)-[(1S)-1-[(Z)-[(3S,4Z,6S,7E,9S,10E,12S)-9-[(2S)-butan-2-yl]-6-(3-carbamimidamidopropyl)-5,8,11-trihydroxy-3-(2-methylpropyl)-2-oxo-1,4,7,10-tetraazatricyclo[12.6.1.0,]henicosa-4,7,10,14(21),15,17,19-heptaen-12-yl]-C-hydroxycarbonimidoyl]-3-methylbutyl]-C-hydroxycarbonimidoyl]amino}-3-phenylpropanoate | Generator |
|
---|
Chemical Formula | C45H64N10O8 |
---|
Average Mass | 873.0690 Da |
---|
Monoisotopic Mass | 872.49086 Da |
---|
IUPAC Name | (2S)-2-({[(1S)-1-{[(3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-(3-carbamimidamidopropyl)-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetraazatricyclo[12.6.1.0^{15,20}]henicosa-14(21),15,17,19-tetraen-12-yl]carbamoyl}-3-methylbutyl]carbamoyl}amino)-3-phenylpropanoic acid |
---|
Traditional Name | (2S)-2-({[(1S)-1-{[(3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-(3-carbamimidamidopropyl)-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetraazatricyclo[12.6.1.0^{15,20}]henicosa-14(21),15,17,19-tetraen-12-yl]carbamoyl}-3-methylbutyl]carbamoyl}amino)-3-phenylpropanoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CN(C3=CC=CC=C23)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC1=O)NC(=O)[C@H](CC(C)C)NC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O |
---|
InChI Identifier | InChI=1S/C45H64N10O8/c1-7-27(6)37-41(59)49-31(17-13-19-48-44(46)47)38(56)51-34(21-26(4)5)42(60)55-24-29(30-16-11-12-18-36(30)55)23-33(40(58)54-37)50-39(57)32(20-25(2)3)52-45(63)53-35(43(61)62)22-28-14-9-8-10-15-28/h8-12,14-16,18,24-27,31-35,37H,7,13,17,19-23H2,1-6H3,(H,49,59)(H,50,57)(H,51,56)(H,54,58)(H,61,62)(H4,46,47,48)(H2,52,53,63)/t27-,31-,32-,33-,34-,35-,37-/m0/s1 |
---|
InChI Key | HXPTZHQTKSTIMK-OQYWAUBWSA-N |
---|
Experimental Spectra |
---|
|
| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
---|
TOCSY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2024-05-11 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2024-05-11 | View Spectrum | ROESY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2024-05-11 | View Spectrum | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2024-05-11 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental) | wzhong49@gatech.edu | Not Available | Not Available | 2024-05-11 | View Spectrum |
| Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | Species Name | Source | Reference |
---|
sp. MLAF003 | | |
|
---|
Chemical Taxonomy |
---|
Description | This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic Polymers |
---|
Class | Polypeptides |
---|
Sub Class | Not Available |
---|
Direct Parent | Polypeptides |
---|
Alternative Parents | |
---|
Substituents | - Polypeptide
- Cyclic alpha peptide
- Phenylalanine or derivatives
- Arginine or derivatives
- Leucine or derivatives
- Isoleucine or derivatives
- N-carbamoyl-alpha-amino acid or derivatives
- N-carbamoyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Triptan
- Alpha-amino acid amide
- Amphetamine or derivatives
- Alpha-amino acid or derivatives
- N-substituted-alpha-amino acid
- Indole or derivatives
- Heterocyclic fatty acid
- Branched fatty acid
- Fatty acyl
- Benzenoid
- N-acyl-amine
- Fatty amide
- Monocyclic benzene moiety
- Heteroaromatic compound
- Tertiary carboxylic acid amide
- Pyrroline
- Carbonic acid derivative
- Lactam
- Guanidine
- Carboxamide group
- Azacycle
- Organoheterocyclic compound
- Carboximidamide
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Imine
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental 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 |
|
---|
Predicted Properties | |
---|