Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-07 01:13:12 UTC |
---|
Updated at | 2022-09-07 01:13:13 UTC |
---|
NP-MRD ID | NP0241200 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (2s,3r,5z,8r,9e,11z,14z,17z,20z,28r,29s)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol |
---|
Description | (2S,3R,5Z,8R,9E,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. (2s,3r,5z,8r,9e,11z,14z,17z,20z,28r,29s)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol is found in Leucetta microraphis. It was first documented in 2022 (PMID: 36088123). Based on a literature review a significant number of articles have been published on (2S,3R,5Z,8R,9E,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol (PMID: 36088122) (PMID: 36088121) (PMID: 36088120) (PMID: 36088119). |
---|
Structure | C[C@H](N)[C@H](O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/C=C/[C@H](O)C\C=C/C[C@@H](O)[C@H](C)N InChI=1S/C30H52N2O3/c1-26(31)29(34)24-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-22-28(33)23-20-21-25-30(35)27(2)32/h3-4,7-10,14,16,18,20-22,26-30,33-35H,5-6,11-13,15,17,19,23-25,31-32H2,1-2H3/b4-3-,9-7-,10-8-,16-14-,21-20-,22-18+/t26-,27-,28-,29+,30+/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C30H52N2O3 |
---|
Average Mass | 488.7570 Da |
---|
Monoisotopic Mass | 488.39779 Da |
---|
IUPAC Name | (2S,3R,5Z,8R,9E,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol |
---|
Traditional Name | (2S,3R,5Z,8R,9E,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,9,11,14,17,20-hexaene-3,8,28-triol |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@H](N)[C@H](O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/C=C/[C@H](O)C\C=C/C[C@@H](O)[C@H](C)N |
---|
InChI Identifier | InChI=1S/C30H52N2O3/c1-26(31)29(34)24-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-22-28(33)23-20-21-25-30(35)27(2)32/h3-4,7-10,14,16,18,20-22,26-30,33-35H,5-6,11-13,15,17,19,23-25,31-32H2,1-2H3/b4-3-,9-7-,10-8-,16-14-,21-20-,22-18+/t26-,27-,28-,29+,30+/m0/s1 |
---|
InChI Key | SRMFEHHBFSEVCX-XSOAGCRLSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic nitrogen compounds |
---|
Class | Organonitrogen compounds |
---|
Sub Class | Amines |
---|
Direct Parent | 1,2-aminoalcohols |
---|
Alternative Parents | |
---|
Substituents | - Secondary alcohol
- 1,2-aminoalcohol
- Polyol
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Primary aliphatic amine
- Alcohol
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic 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 | |
---|