| 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 21:26:37 UTC |
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| Update Date | 2022-03-07 02:54:52 UTC |
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| HMDB ID | HMDB0036313 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Erinacine P |
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| Description | Erinacine P belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a significant number of articles have been published on Erinacine P. |
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| Structure | CC(C)C1=C2C3CC(OC(C)=O)C(C=O)=CC(OC4OCC(O)C(O)C4O)C3(C)CCC2(C)CC1 InChI=1S/C27H40O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,12,14,18-21,23-25,30-32H,6-9,11,13H2,1-5H3 |
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| Synonyms | | Value | Source |
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| Erinacin p | MeSH | | Herical | HMDB | | 8-Formyl-3a,5a-dimethyl-1-(propan-2-yl)-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2H,3H,3ah,4H,5H,5ah,6H,9H,10H,10ah-cyclohepta[e]inden-9-yl acetic acid | Generator |
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| Chemical Formula | C27H40O8 |
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| Average Molecular Weight | 492.6017 |
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| Monoisotopic Molecular Weight | 492.272318256 |
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| IUPAC Name | 8-formyl-3a,5a-dimethyl-1-(propan-2-yl)-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2H,3H,3aH,4H,5H,5aH,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate |
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| Traditional Name | 8-formyl-1-isopropyl-3a,5a-dimethyl-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2H,3H,4H,5H,6H,9H,10H,10aH-cyclohepta[e]inden-9-yl acetate |
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| CAS Registry Number | 291532-17-7 |
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| SMILES | CC(C)C1=C2C3CC(OC(C)=O)C(C=O)=CC(OC4OCC(O)C(O)C4O)C3(C)CCC2(C)CC1 |
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| InChI Identifier | InChI=1S/C27H40O8/c1-14(2)17-6-7-26(4)8-9-27(5)18(22(17)26)11-20(34-15(3)29)16(12-28)10-21(27)35-25-24(32)23(31)19(30)13-33-25/h10,12,14,18-21,23-25,30-32H,6-9,11,13H2,1-5H3 |
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| InChI Key | SEBFACPAABUJNW-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four 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 | Diterpenoids |
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| Direct Parent | Diterpenoids |
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| Alternative Parents | |
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| Substituents | - Diterpenoid
- Glycosyl compound
- O-glycosyl compound
- Monosaccharide
- Oxane
- Carboxylic acid ester
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Monocarboxylic acid or derivatives
- Acetal
- Carboxylic acid derivative
- Polyol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Aldehyde
- Alcohol
- 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 IndicesUnderivatizedDerivatized| Derivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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| Erinacine P,1TMS,isomer #1 | CC(=O)OC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O[Si](C)(C)C)C(O)C2O)C=C1C=O | 3809.5 | Semi standard non polar | 33892256 | | Erinacine P,1TMS,isomer #2 | CC(=O)OC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O)C(O[Si](C)(C)C)C2O)C=C1C=O | 3777.0 | Semi standard non polar | 33892256 | | Erinacine P,1TMS,isomer #3 | CC(=O)OC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O)C(O)C2O[Si](C)(C)C)C=C1C=O | 3755.9 | Semi standard non polar | 33892256 | | Erinacine P,2TMS,isomer #1 | CC(=O)OC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1C=O | 3770.0 | Semi standard non polar | 33892256 | | Erinacine P,2TMS,isomer #2 | CC(=O)OC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1C=O | 3729.4 | Semi standard non polar | 33892256 | | Erinacine P,2TMS,isomer #3 | CC(=O)OC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1C=O | 3742.0 | Semi standard non polar | 33892256 | | Erinacine P,3TMS,isomer #1 | CC(=O)OC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1C=O | 3727.7 | Semi standard non polar | 33892256 | | Erinacine P,1TBDMS,isomer #1 | CC(=O)OC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1C=O | 4031.2 | Semi standard non polar | 33892256 | | Erinacine P,1TBDMS,isomer #2 | CC(=O)OC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1C=O | 4006.6 | Semi standard non polar | 33892256 | | Erinacine P,1TBDMS,isomer #3 | CC(=O)OC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1C=O | 3984.6 | Semi standard non polar | 33892256 | | Erinacine P,2TBDMS,isomer #1 | CC(=O)OC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1C=O | 4203.4 | Semi standard non polar | 33892256 | | Erinacine P,2TBDMS,isomer #2 | CC(=O)OC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1C=O | 4181.3 | Semi standard non polar | 33892256 | | Erinacine P,2TBDMS,isomer #3 | CC(=O)OC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1C=O | 4197.0 | Semi standard non polar | 33892256 | | Erinacine P,3TBDMS,isomer #1 | CC(=O)OC1CC2C3=C(C(C)C)CCC3(C)CCC2(C)C(OC2OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1C=O | 4388.4 | Semi standard non polar | 33892256 |
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| GC-MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - Erinacine P GC-MS (Non-derivatized) - 70eV, Positive | splash10-055o-4511900000-3b6cc0753fbcb73120d2 | 2017-09-01 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - Erinacine P GC-MS (2 TMS) - 70eV, Positive | splash10-00dl-4941038000-c158324854061932c51f | 2017-10-06 | Wishart Lab | View Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - Erinacine P GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS Spectra| Spectrum Type | Description | Splash Key | Deposition Date | Source | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine P 10V, Positive-QTOF | splash10-01ox-0009800000-a3eb3323d5c9c756a5f4 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine P 20V, Positive-QTOF | splash10-0j4l-0109100000-7a6b7cfd9e548736001c | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine P 40V, Positive-QTOF | splash10-0uxr-2369000000-9c129d472e498ac437ff | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine P 10V, Negative-QTOF | splash10-052f-2105900000-4a457b435eddb686019e | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine P 20V, Negative-QTOF | splash10-0a4j-3229300000-f8f0e4db484bac3b39e1 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine P 40V, Negative-QTOF | splash10-066u-8049000000-47025346e556ad89aff2 | 2016-08-03 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine P 10V, Positive-QTOF | splash10-01ox-0009600000-d52040e63abfd6fb0592 | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine P 20V, Positive-QTOF | splash10-000x-1459100000-4ce2306b2af49c08bc7c | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine P 40V, Positive-QTOF | splash10-00el-3950000000-9512fb43c42e14a26fe2 | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine P 10V, Negative-QTOF | splash10-0a4l-9000600000-4f44a72bb20e851d5738 | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine P 20V, Negative-QTOF | splash10-0a4i-9120300000-a5e13cf8a161138e1743 | 2021-09-24 | Wishart Lab | View Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Erinacine P 40V, Negative-QTOF | splash10-052f-9001100000-e5d461a15a24ea544331 | 2021-09-24 | Wishart Lab | View Spectrum |
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