Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 11:35:38 UTC |
---|
Update Date | 2021-09-26 23:06:22 UTC |
---|
HMDB ID | HMDB0253251 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Hydromorphine |
---|
Description | Hydromorphine, also known as paramorphan, belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. Based on a literature review a significant number of articles have been published on Hydromorphine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hydromorphine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hydromorphine 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. |
---|
Structure | CN1CCC23C4OC5=C(O)C=CC(CC1C2CCC4O)=C35 InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3 |
---|
Synonyms | Value | Source |
---|
Dihydromorphine | HMDB | Paramorphan | HMDB | Paramorfan | MeSH |
|
---|
Chemical Formula | C17H21NO3 |
---|
Average Molecular Weight | 287.359 |
---|
Monoisotopic Molecular Weight | 287.15214354 |
---|
IUPAC Name | 4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14-diol |
---|
Traditional Name | 4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14-diol |
---|
CAS Registry Number | Not Available |
---|
SMILES | CN1CCC23C4OC5=C(O)C=CC(CC1C2CCC4O)=C35 |
---|
InChI Identifier | InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3 |
---|
InChI Key | IJVCSMSMFSCRME-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. |
---|
Kingdom | Organic compounds |
---|
Super Class | Alkaloids and derivatives |
---|
Class | Morphinans |
---|
Sub Class | Not Available |
---|
Direct Parent | Morphinans |
---|
Alternative Parents | |
---|
Substituents | - Morphinan
- Phenanthrene
- Tetralin
- Coumaran
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Piperidine
- Benzenoid
- Cyclic alcohol
- Secondary alcohol
- Tertiary aliphatic amine
- Tertiary amine
- Ether
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Amine
- Alcohol
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular 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 |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Hydromorphine,1TMS,isomer #1 | CN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(O)CCC3C1C5 | 2497.8 | Semi standard non polar | 33892256 | Hydromorphine,1TMS,isomer #1 | CN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(O)CCC3C1C5 | 2455.1 | Standard non polar | 33892256 | Hydromorphine,1TMS,isomer #1 | CN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(O)CCC3C1C5 | 3038.8 | Standard polar | 33892256 | Hydromorphine,1TMS,isomer #2 | CN1CCC23C4=C5C=CC(O)=C4OC2C(O[Si](C)(C)C)CCC3C1C5 | 2438.2 | Semi standard non polar | 33892256 | Hydromorphine,1TMS,isomer #2 | CN1CCC23C4=C5C=CC(O)=C4OC2C(O[Si](C)(C)C)CCC3C1C5 | 2468.5 | Standard non polar | 33892256 | Hydromorphine,1TMS,isomer #2 | CN1CCC23C4=C5C=CC(O)=C4OC2C(O[Si](C)(C)C)CCC3C1C5 | 2999.7 | Standard polar | 33892256 | Hydromorphine,2TMS,isomer #1 | CN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(O[Si](C)(C)C)CCC3C1C5 | 2467.0 | Semi standard non polar | 33892256 | Hydromorphine,2TMS,isomer #1 | CN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(O[Si](C)(C)C)CCC3C1C5 | 2517.1 | Standard non polar | 33892256 | Hydromorphine,2TMS,isomer #1 | CN1CCC23C4=C5C=CC(O[Si](C)(C)C)=C4OC2C(O[Si](C)(C)C)CCC3C1C5 | 2947.9 | Standard polar | 33892256 | Hydromorphine,1TBDMS,isomer #1 | CN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(O)CCC3C1C5 | 2763.0 | Semi standard non polar | 33892256 | Hydromorphine,1TBDMS,isomer #1 | CN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(O)CCC3C1C5 | 2740.1 | Standard non polar | 33892256 | Hydromorphine,1TBDMS,isomer #1 | CN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(O)CCC3C1C5 | 3206.8 | Standard polar | 33892256 | Hydromorphine,1TBDMS,isomer #2 | CN1CCC23C4=C5C=CC(O)=C4OC2C(O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 2673.2 | Semi standard non polar | 33892256 | Hydromorphine,1TBDMS,isomer #2 | CN1CCC23C4=C5C=CC(O)=C4OC2C(O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 2758.7 | Standard non polar | 33892256 | Hydromorphine,1TBDMS,isomer #2 | CN1CCC23C4=C5C=CC(O)=C4OC2C(O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 3171.7 | Standard polar | 33892256 | Hydromorphine,2TBDMS,isomer #1 | CN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 2910.6 | Semi standard non polar | 33892256 | Hydromorphine,2TBDMS,isomer #1 | CN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 3039.1 | Standard non polar | 33892256 | Hydromorphine,2TBDMS,isomer #1 | CN1CCC23C4=C5C=CC(O[Si](C)(C)C(C)(C)C)=C4OC2C(O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 3210.5 | Standard polar | 33892256 |
| Show more...
---|