Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:51:09 UTC |
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Update Date | 2022-03-07 02:53:26 UTC |
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HMDB ID | HMDB0032680 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Neoporrigenin B |
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Description | Neoporrigenin B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Neoporrigenin B is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1C2C(CC3C4CC(O)C5CC(O)C(=O)CC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C27H42O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-21,23-24,28-29H,5-13H2,1-4H3 |
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Synonyms | Value | Source |
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(-)-Neoporrigenin b | HMDB | 3,6-Dihydroxy-(3beta,5alpha,6beta,25S)-spirostan-2-one | HMDB |
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Chemical Formula | C27H42O5 |
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Average Molecular Weight | 446.6194 |
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Monoisotopic Molecular Weight | 446.303224454 |
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IUPAC Name | 16',19'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-one |
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Traditional Name | 16',19'-dihydroxy-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-one |
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CAS Registry Number | 196607-74-6 |
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SMILES | CC1C2C(CC3C4CC(O)C5CC(O)C(=O)CC5(C)C4CCC23C)OC11CCC(C)CO1 |
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InChI Identifier | InChI=1S/C27H42O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-21,23-24,28-29H,5-13H2,1-4H3 |
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InChI Key | BTSHHJQHTVNSLW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Spirostane skeleton
- 3-hydroxysteroid
- 6-hydroxysteroid
- Hydroxysteroid
- Oxosteroid
- 2-oxosteroid
- Steroid
- Ketal
- Oxane
- Tetrahydrofuran
- Cyclic alcohol
- Cyclic ketone
- Ketone
- Secondary alcohol
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Neoporrigenin B,1TMS,isomer #1 | CC1CCC2(OC1)OC1CC3C4CC(O[Si](C)(C)C)C5CC(O)C(=O)CC5(C)C4CCC3(C)C1C2C | 3693.0 | Semi standard non polar | 33892256 | Neoporrigenin B,1TMS,isomer #2 | CC1CCC2(OC1)OC1CC3C4CC(O)C5CC(O[Si](C)(C)C)C(=O)CC5(C)C4CCC3(C)C1C2C | 3689.4 | Semi standard non polar | 33892256 | Neoporrigenin B,1TMS,isomer #3 | CC1CCC2(OC1)OC1CC3C4CC(O)C5CC(O)=C(O[Si](C)(C)C)CC5(C)C4CCC3(C)C1C2C | 3671.2 | Semi standard non polar | 33892256 | Neoporrigenin B,1TMS,isomer #4 | CC1CCC2(OC1)OC1CC3C4CC(O)C5CC(O)C(O[Si](C)(C)C)=CC5(C)C4CCC3(C)C1C2C | 3653.4 | Semi standard non polar | 33892256 | Neoporrigenin B,2TMS,isomer #1 | CC1CCC2(OC1)OC1CC3C4CC(O[Si](C)(C)C)C5CC(O[Si](C)(C)C)C(=O)CC5(C)C4CCC3(C)C1C2C | 3627.5 | Semi standard non polar | 33892256 | Neoporrigenin B,2TMS,isomer #2 | CC1CCC2(OC1)OC1CC3C4CC(O[Si](C)(C)C)C5CC(O)=C(O[Si](C)(C)C)CC5(C)C4CCC3(C)C1C2C | 3598.2 | Semi standard non polar | 33892256 | Neoporrigenin B,2TMS,isomer #3 | CC1CCC2(OC1)OC1CC3C4CC(O[Si](C)(C)C)C5CC(O)C(O[Si](C)(C)C)=CC5(C)C4CCC3(C)C1C2C | 3561.3 | Semi standard non polar | 33892256 | Neoporrigenin B,2TMS,isomer #4 | CC1CCC2(OC1)OC1CC3C4CC(O)C5CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC5(C)C4CCC3(C)C1C2C | 3668.1 | Semi standard non polar | 33892256 | Neoporrigenin B,2TMS,isomer #5 | CC1CCC2(OC1)OC1CC3C4CC(O)C5CC(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC5(C)C4CCC3(C)C1C2C | 3583.9 | Semi standard non polar | 33892256 | Neoporrigenin B,3TMS,isomer #1 | CC1CCC2(OC1)OC1CC3C4CC(O[Si](C)(C)C)C5CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC5(C)C4CCC3(C)C1C2C | 3620.3 | Semi standard non polar | 33892256 | Neoporrigenin B,3TMS,isomer #1 | CC1CCC2(OC1)OC1CC3C4CC(O[Si](C)(C)C)C5CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)CC5(C)C4CCC3(C)C1C2C | 3438.0 | Standard non polar | 33892256 | Neoporrigenin B,3TMS,isomer #2 | CC1CCC2(OC1)OC1CC3C4CC(O[Si](C)(C)C)C5CC(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC5(C)C4CCC3(C)C1C2C | 3518.3 | Semi standard non polar | 33892256 | Neoporrigenin B,3TMS,isomer #2 | CC1CCC2(OC1)OC1CC3C4CC(O[Si](C)(C)C)C5CC(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC5(C)C4CCC3(C)C1C2C | 3371.4 | Standard non polar | 33892256 | Neoporrigenin B,1TBDMS,isomer #1 | CC1CCC2(OC1)OC1CC3C4CC(O[Si](C)(C)C(C)(C)C)C5CC(O)C(=O)CC5(C)C4CCC3(C)C1C2C | 3906.7 | Semi standard non polar | 33892256 | Neoporrigenin B,1TBDMS,isomer #2 | CC1CCC2(OC1)OC1CC3C4CC(O)C5CC(O[Si](C)(C)C(C)(C)C)C(=O)CC5(C)C4CCC3(C)C1C2C | 3908.0 | Semi standard non polar | 33892256 | Neoporrigenin B,1TBDMS,isomer #3 | CC1CCC2(OC1)OC1CC3C4CC(O)C5CC(O)=C(O[Si](C)(C)C(C)(C)C)CC5(C)C4CCC3(C)C1C2C | 3917.9 | Semi standard non polar | 33892256 | Neoporrigenin B,1TBDMS,isomer #4 | CC1CCC2(OC1)OC1CC3C4CC(O)C5CC(O)C(O[Si](C)(C)C(C)(C)C)=CC5(C)C4CCC3(C)C1C2C | 3883.5 | Semi standard non polar | 33892256 | Neoporrigenin B,2TBDMS,isomer #1 | CC1CCC2(OC1)OC1CC3C4CC(O[Si](C)(C)C(C)(C)C)C5CC(O[Si](C)(C)C(C)(C)C)C(=O)CC5(C)C4CCC3(C)C1C2C | 4071.9 | Semi standard non polar | 33892256 | Neoporrigenin B,2TBDMS,isomer #2 | CC1CCC2(OC1)OC1CC3C4CC(O[Si](C)(C)C(C)(C)C)C5CC(O)=C(O[Si](C)(C)C(C)(C)C)CC5(C)C4CCC3(C)C1C2C | 4067.3 | Semi standard non polar | 33892256 | Neoporrigenin B,2TBDMS,isomer #3 | CC1CCC2(OC1)OC1CC3C4CC(O[Si](C)(C)C(C)(C)C)C5CC(O)C(O[Si](C)(C)C(C)(C)C)=CC5(C)C4CCC3(C)C1C2C | 4024.9 | Semi standard non polar | 33892256 | Neoporrigenin B,2TBDMS,isomer #4 | CC1CCC2(OC1)OC1CC3C4CC(O)C5CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC5(C)C4CCC3(C)C1C2C | 4117.4 | Semi standard non polar | 33892256 | Neoporrigenin B,2TBDMS,isomer #5 | CC1CCC2(OC1)OC1CC3C4CC(O)C5CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC5(C)C4CCC3(C)C1C2C | 4034.1 | Semi standard non polar | 33892256 | Neoporrigenin B,3TBDMS,isomer #1 | CC1CCC2(OC1)OC1CC3C4CC(O[Si](C)(C)C(C)(C)C)C5CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC5(C)C4CCC3(C)C1C2C | 4261.7 | Semi standard non polar | 33892256 | Neoporrigenin B,3TBDMS,isomer #1 | CC1CCC2(OC1)OC1CC3C4CC(O[Si](C)(C)C(C)(C)C)C5CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC5(C)C4CCC3(C)C1C2C | 3971.7 | Standard non polar | 33892256 | Neoporrigenin B,3TBDMS,isomer #2 | CC1CCC2(OC1)OC1CC3C4CC(O[Si](C)(C)C(C)(C)C)C5CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC5(C)C4CCC3(C)C1C2C | 4172.4 | Semi standard non polar | 33892256 | Neoporrigenin B,3TBDMS,isomer #2 | CC1CCC2(OC1)OC1CC3C4CC(O[Si](C)(C)C(C)(C)C)C5CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC5(C)C4CCC3(C)C1C2C | 3952.7 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Neoporrigenin B GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-2135900000-9f5cac4bb1e075aaf43d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Neoporrigenin B GC-MS (2 TMS) - 70eV, Positive | splash10-004i-4120790000-5cb269e8ab3575fcb55f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Neoporrigenin B GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Neoporrigenin B GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoporrigenin B 10V, Positive-QTOF | splash10-004j-4003900000-21f0a777a45193601728 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoporrigenin B 20V, Positive-QTOF | splash10-000i-7097600000-4f04f7af4f1619cf24ef | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoporrigenin B 40V, Positive-QTOF | splash10-014i-9033000000-8eb4c54eb89c410029cf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoporrigenin B 10V, Negative-QTOF | splash10-0002-4001900000-01eb314ca1bc5f53ccc7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoporrigenin B 20V, Negative-QTOF | splash10-0032-2008900000-e8760f1f4da238cfc816 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoporrigenin B 40V, Negative-QTOF | splash10-014i-9006000000-0b3aaa0b1794038e8da7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoporrigenin B 10V, Positive-QTOF | splash10-0002-0001900000-6d5857f03066792f93d0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoporrigenin B 20V, Positive-QTOF | splash10-002b-0024900000-3f14c589c58be08dbcc0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoporrigenin B 40V, Positive-QTOF | splash10-056r-1958000000-3330f306813c2456e62f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoporrigenin B 10V, Negative-QTOF | splash10-0002-0000900000-cab8b24b67725b213443 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoporrigenin B 20V, Negative-QTOF | splash10-0002-0000900000-7fd33831b2f9c20ba051 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Neoporrigenin B 40V, Negative-QTOF | splash10-009e-0004900000-dd5220395ae0d43b9568 | 2021-09-24 | Wishart Lab | View Spectrum |
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