Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2013-07-04 19:01:38 UTC |
---|
Update Date | 2021-09-14 15:45:57 UTC |
---|
HMDB ID | HMDB0060820 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Dihydroisomorphine-3-glucuronide |
---|
Description | Dihydroisomorphine-3-glucuronide is a metabolite of hydromorphone. Hydromorphone, a more common synonym for dihydromorphinone, commonly a hydrochloride (brand names Palladone, Dilaudid, and numerous others) is a very potent centrally acting analgesic drug of the opioid class. It is a derivative of morphine, to be specific, a hydrogenated ketone thereof and, therefore, a semi-synthetic drug. It is, in medical terms, an opioid analgesic and, in legal terms, a narcotic. (Wikipedia) |
---|
Structure | CN1CCC23C4OC5=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=CC(CC1C2CC[C@H]4O)=C35 InChI=1S/C23H29NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-12,15-17,19-20,22,25-28H,3-4,6-8H2,1H3,(H,29,30)/t10?,11?,12-,15?,16?,17?,19?,20?,22?,23?/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C23H29NO9 |
---|
Average Molecular Weight | 463.4777 |
---|
Monoisotopic Molecular Weight | 463.184231531 |
---|
IUPAC Name | 3,4,5-trihydroxy-6-{[(14R)-14-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-2-carboxylic acid |
---|
Traditional Name | 3,4,5-trihydroxy-6-{[(14R)-14-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-2-carboxylic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CN1CCC23C4OC5=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=CC(CC1C2CC[C@H]4O)=C35 |
---|
InChI Identifier | InChI=1S/C23H29NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-12,15-17,19-20,22,25-28H,3-4,6-8H2,1H3,(H,29,30)/t10?,11?,12-,15?,16?,17?,19?,20?,22?,23?/m1/s1 |
---|
InChI Key | KCPRJVDBLLJBMF-LGPQXENESA-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
- Phenolic glycoside
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Phenanthrene
- 1-o-glucuronide
- O-glucuronide
- Glucuronic acid or derivatives
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Tetralin
- Coumaran
- Alkyl aryl ether
- Beta-hydroxy acid
- Aralkylamine
- Monosaccharide
- Hydroxy acid
- Pyran
- Oxane
- Fatty acyl
- Piperidine
- Benzenoid
- Cyclic alcohol
- Tertiary amine
- Tertiary aliphatic amine
- Amino acid or derivatives
- Amino acid
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Polyol
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Amine
- Organopnictogen compound
- Organic oxide
- Organooxygen compound
- Carbonyl group
- Organonitrogen compound
- 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 | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
Dihydroisomorphine-3-glucuronide,1TMS,isomer #1 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)=C4OC2[C@H](O)CCC3C1C5 | 3800.7 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,1TMS,isomer #2 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)=C4OC2[C@H](O)CCC3C1C5 | 3824.0 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,1TMS,isomer #3 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)=C4OC2[C@H](O)CCC3C1C5 | 3819.7 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,1TMS,isomer #4 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)=C4OC2[C@H](O)CCC3C1C5 | 3782.2 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,1TMS,isomer #5 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O)C6O)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5 | 3829.0 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,2TMS,isomer #1 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)=C4OC2[C@H](O)CCC3C1C5 | 3713.3 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,2TMS,isomer #10 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5 | 3717.0 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,2TMS,isomer #2 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)=C4OC2[C@H](O)CCC3C1C5 | 3740.0 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,2TMS,isomer #3 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)=C4OC2[C@H](O)CCC3C1C5 | 3738.1 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,2TMS,isomer #4 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5 | 3730.1 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,2TMS,isomer #5 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)=C4OC2[C@H](O)CCC3C1C5 | 3721.5 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,2TMS,isomer #6 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4OC2[C@H](O)CCC3C1C5 | 3751.1 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,2TMS,isomer #7 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5 | 3754.0 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,2TMS,isomer #8 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)=C4OC2[C@H](O)CCC3C1C5 | 3705.4 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,2TMS,isomer #9 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5 | 3748.6 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,3TMS,isomer #1 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)=C4OC2[C@H](O)CCC3C1C5 | 3680.1 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,3TMS,isomer #10 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5 | 3666.3 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,3TMS,isomer #2 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)=C4OC2[C@H](O)CCC3C1C5 | 3678.4 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,3TMS,isomer #3 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5 | 3674.5 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,3TMS,isomer #4 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4OC2[C@H](O)CCC3C1C5 | 3697.3 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,3TMS,isomer #5 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5 | 3698.7 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,3TMS,isomer #6 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5 | 3697.1 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,3TMS,isomer #7 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4OC2[C@H](O)CCC3C1C5 | 3674.0 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,3TMS,isomer #8 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5 | 3682.5 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,3TMS,isomer #9 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5 | 3706.3 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,4TMS,isomer #1 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4OC2[C@H](O)CCC3C1C5 | 3665.9 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,4TMS,isomer #2 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5 | 3678.5 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,4TMS,isomer #3 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5 | 3677.5 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,4TMS,isomer #4 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5 | 3690.0 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,4TMS,isomer #5 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5 | 3667.0 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,5TMS,isomer #1 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4OC2[C@H](O[Si](C)(C)C)CCC3C1C5 | 3677.3 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,1TBDMS,isomer #1 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)=C4OC2[C@H](O)CCC3C1C5 | 4029.3 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,1TBDMS,isomer #2 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)=C4OC2[C@H](O)CCC3C1C5 | 4053.7 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,1TBDMS,isomer #3 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O)CCC3C1C5 | 4048.3 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,1TBDMS,isomer #4 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)=C4OC2[C@H](O)CCC3C1C5 | 4015.8 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,1TBDMS,isomer #5 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O)C6O)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 4049.1 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,2TBDMS,isomer #1 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)=C4OC2[C@H](O)CCC3C1C5 | 4180.3 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,2TBDMS,isomer #10 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 4175.0 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,2TBDMS,isomer #2 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)=C4OC2[C@H](O)CCC3C1C5 | 4185.8 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,2TBDMS,isomer #3 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O)CCC3C1C5 | 4194.7 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,2TBDMS,isomer #4 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 4182.7 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,2TBDMS,isomer #5 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)=C4OC2[C@H](O)CCC3C1C5 | 4172.6 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,2TBDMS,isomer #6 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O)CCC3C1C5 | 4206.9 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,2TBDMS,isomer #7 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 4198.3 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,2TBDMS,isomer #8 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O)CCC3C1C5 | 4171.2 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,2TBDMS,isomer #9 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 4198.9 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,3TBDMS,isomer #1 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)=C4OC2[C@H](O)CCC3C1C5 | 4336.9 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,3TBDMS,isomer #10 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 4330.4 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,3TBDMS,isomer #2 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O)CCC3C1C5 | 4346.7 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,3TBDMS,isomer #3 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 4337.2 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,3TBDMS,isomer #4 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O)CCC3C1C5 | 4371.3 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,3TBDMS,isomer #5 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 4344.0 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,3TBDMS,isomer #6 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 4350.8 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,3TBDMS,isomer #7 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O)CCC3C1C5 | 4336.0 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,3TBDMS,isomer #8 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 4318.4 | Semi standard non polar | 33892256 | Dihydroisomorphine-3-glucuronide,3TBDMS,isomer #9 | CN1CCC23C4=C5C=CC(OC6OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)=C4OC2[C@H](O[Si](C)(C)C(C)(C)C)CCC3C1C5 | 4363.6 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroisomorphine-3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4m-9015400000-6a27eb333a2aa96b2a28 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroisomorphine-3-glucuronide GC-MS (3 TMS) - 70eV, Positive | splash10-03y0-5152039000-cd1aa4151b33c3cb6394 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroisomorphine-3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroisomorphine-3-glucuronide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroisomorphine-3-glucuronide GC-MS (TBDMS_2_6) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroisomorphine-3-glucuronide GC-MS (TBDMS_3_4) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroisomorphine-3-glucuronide GC-MS (TBDMS_3_7) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroisomorphine-3-glucuronide GC-MS (TBDMS_3_9) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Dihydroisomorphine-3-glucuronide GC-MS ("Dihydroisomorphine-3-glucuronide,2TBDMS,#6" TMS) - 70eV, Positive | Not Available | 2021-10-14 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 10V, Positive-QTOF | splash10-01w1-0090800000-328b4c5a5a149332d7f3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 20V, Positive-QTOF | splash10-0079-0090000000-fc1e32edb12f1a9a02fb | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 40V, Positive-QTOF | splash10-00dr-1190000000-332c003362ec0cfeac25 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 10V, Negative-QTOF | splash10-03y0-1240900000-84fddcad33d818069b57 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 20V, Negative-QTOF | splash10-000i-1190300000-590fc89c904a8428bed3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 40V, Negative-QTOF | splash10-000i-3190000000-4698ae9d36f4643472f2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 10V, Negative-QTOF | splash10-03di-0010900000-3f5489108239585d8068 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 20V, Negative-QTOF | splash10-0550-7189500000-619291e261c441104132 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 40V, Negative-QTOF | splash10-052s-4093100000-c5157487d921e154826d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 10V, Positive-QTOF | splash10-03dj-0000900000-73d40b8e2a95eef41eb3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 20V, Positive-QTOF | splash10-01s2-0019700000-ef01cd6ba0387481af09 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Dihydroisomorphine-3-glucuronide 40V, Positive-QTOF | splash10-053u-3229200000-bb843be44d5a3de727dc | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
|
---|