Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-06 21:00:48 UTC |
---|
Updated at | 2022-09-06 21:00:48 UTC |
---|
NP-MRD ID | NP0237773 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (3r,3ar,5ar,5br,7s,7as,11ar,11br,13ar,13br)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-(prop-1-en-2-yl)-tetradecahydro-1h-cyclopenta[a]chrysen-7-yl acetate |
---|
Description | Missouriensin belongs to the class of organic compounds known as hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30). (3r,3ar,5ar,5br,7s,7as,11ar,11br,13ar,13br)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-3-(prop-1-en-2-yl)-tetradecahydro-1h-cyclopenta[a]chrysen-7-yl acetate is found in Iris missouriensis. Based on a literature review very few articles have been published on missouriensin. |
---|
Structure | CC(=O)O[C@H]1C[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@@](O)([C@@H]4CC[C@@]23C)C(C)=C)[C@@]2(C)CCCC(C)(C)[C@H]12 InChI=1S/C32H52O3/c1-20(2)32(34)18-17-28(6)23-11-12-24-29(7)15-10-14-27(4,5)26(29)22(35-21(3)33)19-31(24,9)30(23,8)16-13-25(28)32/h22-26,34H,1,10-19H2,2-9H3/t22-,23+,24+,25+,26-,28+,29+,30+,31+,32-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C32H52O3 |
---|
Average Mass | 484.7650 Da |
---|
Monoisotopic Mass | 484.39165 Da |
---|
IUPAC Name | (1R,2R,5R,6R,9R,10R,13R,14R,19S,20S)-6-hydroxy-1,2,9,14,18,18-hexamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-20-yl acetate |
---|
Traditional Name | (1R,2R,5R,6R,9R,10R,13R,14R,19S,20S)-6-hydroxy-1,2,9,14,18,18-hexamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-20-yl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)O[C@H]1C[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@@](O)([C@@H]4CC[C@@]23C)C(C)=C)[C@@]2(C)CCCC(C)(C)[C@H]12 |
---|
InChI Identifier | InChI=1S/C32H52O3/c1-20(2)32(34)18-17-28(6)23-11-12-24-29(7)15-10-14-27(4,5)26(29)22(35-21(3)33)19-31(24,9)30(23,8)16-13-25(28)32/h22-26,34H,1,10-19H2,2-9H3/t22-,23+,24+,25+,26-,28+,29+,30+,31+,32-/m0/s1 |
---|
InChI Key | PDFGAGAGDJZCGY-FAWJNCFKSA-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 hopanoids. These are terpenoids containing hopane skeleton(A'-Neogammacerane), a pentacyclic structure with four cyclohexane rings and one cyclopentane ring (and often, a side chain emerging from C30). |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Hopanoids |
---|
Direct Parent | Hopanoids |
---|
Alternative Parents | |
---|
Substituents | - Hopane-skeleton
- Triterpenoid
- Steroid ester
- Hydroxysteroid
- 17-hydroxysteroid
- Steroid
- Cyclic alcohol
- Tertiary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organooxygen compound
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic 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 | |
---|