Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 17:31:03 UTC |
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Update Date | 2021-09-26 23:12:53 UTC |
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HMDB ID | HMDB0256893 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Pseudojujubogenin |
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Description | 2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosane-7,16-diol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosane-7,16-diol is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Pseudojujubogenin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pseudojujubogenin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC(C)=CC1COC23CC4(CO2)C(CCC2C5(C)CCC(O)C(C)(C)C5CCC42C)C3C1(C)O InChI=1S/C30H48O4/c1-18(2)14-19-15-33-30-16-29(17-34-30)20(24(30)28(19,7)32)8-9-22-26(5)12-11-23(31)25(3,4)21(26)10-13-27(22,29)6/h14,19-24,31-32H,8-13,15-17H2,1-7H3 |
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Synonyms | Not Available |
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Chemical Formula | C30H48O4 |
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Average Molecular Weight | 472.71 |
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Monoisotopic Molecular Weight | 472.355260026 |
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IUPAC Name | 2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosane-7,16-diol |
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Traditional Name | 2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosane-7,16-diol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)=CC1COC23CC4(CO2)C(CCC2C5(C)CCC(O)C(C)(C)C5CCC42C)C3C1(C)O |
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InChI Identifier | InChI=1S/C30H48O4/c1-18(2)14-19-15-33-30-16-29(17-34-30)20(24(30)28(19,7)32)8-9-22-26(5)12-11-23(31)25(3,4)21(26)10-13-27(22,29)6/h14,19-24,31-32H,8-13,15-17H2,1-7H3 |
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InChI Key | XXMXKZMQNIHTRQ-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
- Steroid
- Naphthopyran
- Naphthalene
- Ketal
- Pyran
- Oxane
- Tetrahydrofuran
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- Organoheterocyclic compound
- Acetal
- Oxacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- 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 | Not Available |
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Role | Not Available |
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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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M-2H]- | 247.542 | 30932474 | DeepCCS | [M+Na]+ | 222.79 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized |
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