Record Information |
---|
Version | 1.0 |
---|
Created at | 2020-12-09 01:37:47 UTC |
---|
Updated at | 2021-07-15 16:48:20 UTC |
---|
NP-MRD ID | NP0004134 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Elfvingic acid G |
---|
Provided By | NPAtlas |
---|
Description | 6-[(2S,10S,11S,12R,15R)-10,12-dihydroxy-2,6,6,11,15-pentamethyl-5,9,16-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),13-dien-14-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Elfvingic acid G is found in Ganoderma applanatum. It was first documented in 2002 (PMID: 11975498). Based on a literature review very few articles have been published on 6-[(2S,10S,11S,12R,15R)-10,12-dihydroxy-2,6,6,11,15-pentamethyl-5,9,16-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),13-dien-14-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid. |
---|
Structure | [H]OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])[C@](O[H])(C1=C([H])[C@@]([H])(O[H])[C@]2(C([H])([H])[H])[C@@]1(C(=O)C([H])=C1[C@@]2(O[H])C(=O)C([H])([H])[C@]2([H])C(C(=O)C([H])([H])C([H])([H])[C@]12C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C30H40O9/c1-15(24(36)37)10-16(31)14-27(5,38)19-13-22(34)29(7)28(19,6)21(33)12-18-26(4)9-8-20(32)25(2,3)17(26)11-23(35)30(18,29)39/h12-13,15,17,22,34,38-39H,8-11,14H2,1-7H3,(H,36,37)/t15-,17+,22+,26-,27-,28-,29+,30+/m0/s1 |
---|
Synonyms | Value | Source |
---|
6-[(2S,10S,11S,12R,15R)-10,12-Dihydroxy-2,6,6,11,15-pentamethyl-5,9,16-trioxotetracyclo[8.7.0.0,.0,]heptadeca-1(17),13-dien-14-yl]-6-hydroxy-2-methyl-4-oxoheptanoate | Generator | Elfvingate g | Generator |
|
---|
Chemical Formula | C30H40O9 |
---|
Average Mass | 544.6410 Da |
---|
Monoisotopic Mass | 544.26723 Da |
---|
IUPAC Name | (2S,6S)-6-[(2S,7S,10S,11S,12R,15R)-10,12-dihydroxy-2,6,6,11,15-pentamethyl-5,9,16-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),13-dien-14-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid |
---|
Traditional Name | (2S,6S)-6-[(2S,7S,10S,11S,12R,15R)-10,12-dihydroxy-2,6,6,11,15-pentamethyl-5,9,16-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),13-dien-14-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(CC(=O)CC(C)(O)C1=C[C@@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@@]3(C)CCC(=O)C(C)(C)C3CC(=O)[C@@]21O)C(O)=O |
---|
InChI Identifier | InChI=1S/C30H40O9/c1-15(24(36)37)10-16(31)14-27(5,38)19-13-22(34)29(7)28(19,6)21(33)12-18-26(4)9-8-20(32)25(2,3)17(26)11-23(35)30(18,29)39/h12-13,15,17,22,34,38-39H,8-11,14H2,1-7H3,(H,36,37)/t15?,17?,22-,26+,27?,28+,29-,30-/m1/s1 |
---|
InChI Key | KSROOTXYLRZSJU-VWAVGICVSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Bile acids, alcohols and derivatives |
---|
Direct Parent | Dihydroxy bile acids, alcohols and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Dihydroxy bile acid, alcohol, or derivatives
- 23-oxosteroid
- 20-hydroxysteroid
- Steroid acid
- 14-alpha-methylsteroid
- 7-oxosteroid
- Oxosteroid
- 12-oxosteroid
- Hydroxysteroid
- 15-hydroxysteroid
- 3-oxosteroid
- Medium-chain keto acid
- Gamma-keto acid
- Cyclohexenone
- Keto acid
- Beta-hydroxy ketone
- Tertiary alcohol
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 | |
---|