Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 23:31:16 UTC |
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Updated at | 2022-09-07 23:31:16 UTC |
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NP-MRD ID | NP0258184 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(1r,3as,3bs,5s,5ar,6r,7s,8s,9as,11ar)-1-[(2r)-5-ethyl-6-methylhept-6-en-2-yl]-6-hydroxy-3a,9a,11a-trimethyl-7,8-bis(sulfooxy)-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-5-yl]oxidanesulfonic acid |
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Description | CHEMBL1207863 belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Based on a literature review very few articles have been published on CHEMBL1207863. |
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Structure | CCC(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(O)(=O)=O)[C@H]4[C@@H](O)[C@H](OS(O)(=O)=O)[C@H](C[C@]4(C)C3=CC[C@]12C)OS(O)(=O)=O)C(C)=C InChI=1S/C30H50O13S3/c1-8-19(17(2)3)10-9-18(4)20-11-13-30(7)22-15-23(41-44(32,33)34)25-26(31)27(43-46(38,39)40)24(42-45(35,36)37)16-28(25,5)21(22)12-14-29(20,30)6/h12,18-20,22-27,31H,2,8-11,13-16H2,1,3-7H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)/t18-,19?,20-,22-,23+,24+,25+,26-,27-,28-,29-,30+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H50O13S3 |
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Average Mass | 714.9000 Da |
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Monoisotopic Mass | 714.24136 Da |
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IUPAC Name | [(2S,4S,5S,6R,7R,8S,10S,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-6-hydroxy-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-8-yl]oxidanesulfonic acid |
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Traditional Name | [(2S,4S,5S,6R,7R,8S,10S,11S,14R,15R)-14-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-6-hydroxy-2,11,15-trimethyl-4,5-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-8-yl]oxidanesulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C[C@H](OS(O)(=O)=O)[C@H]4[C@@H](O)[C@H](OS(O)(=O)=O)[C@H](C[C@]4(C)C3=CC[C@]12C)OS(O)(=O)=O)C(C)=C |
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InChI Identifier | InChI=1S/C30H50O13S3/c1-8-19(17(2)3)10-9-18(4)20-11-13-30(7)22-15-23(41-44(32,33)34)25-26(31)27(43-46(38,39)40)24(42-45(35,36)37)16-28(25,5)21(22)12-14-29(20,30)6/h12,18-20,22-27,31H,2,8-11,13-16H2,1,3-7H3,(H,32,33,34)(H,35,36,37)(H,38,39,40)/t18-,19?,20-,22-,23+,24+,25+,26-,27-,28-,29-,30+/m1/s1 |
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InChI Key | FMHAOQGZBOIUJA-DGUJHYRISA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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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 |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Stigmastanes and derivatives |
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Direct Parent | Stigmastanes and derivatives |
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Alternative Parents | |
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Substituents | - Stigmastane-skeleton
- Triterpenoid
- Sulfated steroid skeleton
- 4-hydroxysteroid
- Hydroxysteroid
- 14-alpha-methylsteroid
- Cyclitol or derivatives
- Sulfate-ester
- Sulfuric acid monoester
- Alkyl sulfate
- Sulfuric acid ester
- Organic sulfuric acid or derivatives
- Cyclic alcohol
- Secondary alcohol
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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