Record Information |
---|
Version | 2.0 |
---|
Created at | 2020-12-09 01:39:32 UTC |
---|
Updated at | 2021-07-15 16:48:25 UTC |
---|
NP-MRD ID | NP0004161 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | SQ-02-S-V1 |
---|
Provided By | NPAtlas![NPAtlas Logo](/attributions/npatlas_logo_square_small.png) |
---|
Description | 2-[(1S,13R,14S,17S,19S)-19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]Henicosa-3,8,10-trien-6-yl]-3-methylbutanoic acid belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. SQ-02-S-V1 is found in Stachybotrys. SQ-02-S-V1 was first documented in 2002 (PMID: 12014438). Based on a literature review very few articles have been published on 2-[(1S,13R,14S,17S,19S)-19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0¹,¹⁷.0³,¹¹.0⁴,⁸]Henicosa-3,8,10-trien-6-yl]-3-methylbutanoic acid. |
---|
Structure | [H]OC(=O)[C@]([H])(N1C(=O)C2=C(C3=C(C(O[H])=C2[H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]2(O3)C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C4(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C30H41NO7/c1-15(2)24(27(35)36)31-14-20-18(26(31)34)12-21(33)19-13-29(7)16(3)8-9-22-28(5,6)23(37-17(4)32)10-11-30(22,29)38-25(19)20/h12,15-16,22-24,33H,8-11,13-14H2,1-7H3,(H,35,36)/t16-,22-,23-,24+,29+,30-/m0/s1 |
---|
Synonyms | Value | Source |
---|
2-[(1S,13R,14S,17S,19S)-19-(Acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0,.0,.0,]henicosa-3,8,10-trien-6-yl]-3-methylbutanoate | Generator |
|
---|
Chemical Formula | C30H41NO7 |
---|
Average Mass | 527.6580 Da |
---|
Monoisotopic Mass | 527.28830 Da |
---|
IUPAC Name | 2-[(1S,13R,14S,17S,19S)-19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0^{1,17}.0^{3,11}.0^{4,8}]henicosa-3,8,10-trien-6-yl]-3-methylbutanoic acid |
---|
Traditional Name | 2-[(1S,13R,14S,17S,19S)-19-(acetyloxy)-10-hydroxy-13,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.0^{1,17}.0^{3,11}.0^{4,8}]henicosa-3,8,10-trien-6-yl]-3-methylbutanoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)C(N1CC2=C3O[C@@]45CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@H](C)[C@@]5(C)CC3=C(O)C=C2C1=O)C(O)=O |
---|
InChI Identifier | InChI=1S/C30H41NO7/c1-15(2)24(27(35)36)31-14-20-18(26(31)34)12-21(33)19-13-29(7)16(3)8-9-22-28(5,6)23(37-17(4)32)10-11-30(22,29)38-25(19)20/h12,15-16,22-24,33H,8-11,13-14H2,1-7H3,(H,35,36)/t16-,22-,23-,24?,29+,30-/m0/s1 |
---|
InChI Key | BVEXIWYXUHMACH-ZSPGBESWSA-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 xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Benzopyrans |
---|
Sub Class | 1-benzopyrans |
---|
Direct Parent | Xanthenes |
---|
Alternative Parents | |
---|
Substituents | - Xanthene
- Valine or derivatives
- Alpha-amino acid or derivatives
- Isoindolone
- Isoindoline
- Isoindole or derivatives
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Dicarboxylic acid or derivatives
- Benzenoid
- Tertiary carboxylic acid amide
- Lactam
- Carboxylic acid ester
- Carboxamide group
- Oxacycle
- Carboxylic acid
- Ether
- Carboxylic acid derivative
- Azacycle
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- 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 | |
---|