Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2013-07-22 19:50:46 UTC |
---|
Update Date | 2021-09-14 15:19:57 UTC |
---|
HMDB ID | HMDB0061144 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Hydromorphone-3-glucoside |
---|
Description | Hydromorphone-3-glucoside 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 | [H][C@@]12CC3=C4C(O[C@H]5C(=O)CC[C@]1([H])[C@@]45CCN2C)=C(OC1OC(CO)C(O)C(O)C1O)C=C3 InChI=1S/C23H29NO8/c1-24-7-6-23-11-3-4-13(26)21(23)32-20-14(5-2-10(16(20)23)8-12(11)24)30-22-19(29)18(28)17(27)15(9-25)31-22/h2,5,11-12,15,17-19,21-22,25,27-29H,3-4,6-9H2,1H3/t11-,12+,15?,17?,18?,19?,21-,22?,23-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C23H29NO8 |
---|
Average Molecular Weight | 447.4783 |
---|
Monoisotopic Molecular Weight | 447.189316909 |
---|
IUPAC Name | (1S,5R,13R,17R)-4-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-one |
---|
Traditional Name | (1S,5R,13R,17R)-4-methyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-14-one |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@@]12CC3=C4C(O[C@H]5C(=O)CC[C@]1([H])[C@@]45CCN2C)=C(OC1OC(CO)C(O)C(O)C1O)C=C3 |
---|
InChI Identifier | InChI=1S/C23H29NO8/c1-24-7-6-23-11-3-4-13(26)21(23)32-20-14(5-2-10(16(20)23)8-12(11)24)30-22-19(29)18(28)17(27)15(9-25)31-22/h2,5,11-12,15,17-19,21-22,25,27-29H,3-4,6-9H2,1H3/t11-,12+,15?,17?,18?,19?,21-,22?,23-/m0/s1 |
---|
InChI Key | LAZTZBKWNKFJLP-FBSPHTLJSA-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
- Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- Phenolic glycoside
- Phenanthrene
- Alkyl glycoside
- Hexose monosaccharide
- Glycosyl compound
- Isoquinolone
- O-glycosyl compound
- Tetralin
- Coumaran
- Aralkylamine
- Alkyl aryl ether
- Fatty acyl
- Benzenoid
- Monosaccharide
- Piperidine
- Oxane
- Tertiary aliphatic amine
- Tertiary amine
- Secondary alcohol
- Ketone
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Ether
- Acetal
- Polyol
- Organic oxide
- Amine
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Alcohol
- Primary alcohol
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Not Available | 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 |
---|
Hydromorphone-3-glucoside,1TMS,isomer #1 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 3695.2 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,1TMS,isomer #2 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 3689.3 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,1TMS,isomer #3 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 3697.8 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,1TMS,isomer #4 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 3675.0 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,1TMS,isomer #5 | CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(=C13)O4 | 3696.0 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,1TMS,isomer #6 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O)C6O)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5 | 3662.2 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TMS,isomer #1 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 3631.6 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TMS,isomer #10 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 3614.4 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TMS,isomer #11 | CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(=C13)O4 | 3622.6 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TMS,isomer #12 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5 | 3585.2 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TMS,isomer #13 | CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(=C13)O4 | 3603.5 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TMS,isomer #14 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5 | 3581.6 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TMS,isomer #2 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 3644.1 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TMS,isomer #3 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 3617.3 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TMS,isomer #4 | CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(=C13)O4 | 3614.8 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TMS,isomer #5 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5 | 3583.5 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TMS,isomer #6 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 3612.7 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TMS,isomer #7 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 3622.7 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TMS,isomer #8 | CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(=C13)O4 | 3633.2 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TMS,isomer #9 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5 | 3597.1 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TMS,isomer #1 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 3609.5 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TMS,isomer #10 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 3568.1 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TMS,isomer #11 | CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=C13)O4 | 3579.3 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TMS,isomer #12 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5 | 3550.9 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TMS,isomer #13 | CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=C13)O4 | 3581.3 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TMS,isomer #14 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5 | 3554.2 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TMS,isomer #15 | CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=C13)O4 | 3578.9 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TMS,isomer #16 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5 | 3554.6 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TMS,isomer #2 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 3612.6 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TMS,isomer #3 | CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(=C13)O4 | 3586.2 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TMS,isomer #4 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5 | 3557.7 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TMS,isomer #5 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 3598.9 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TMS,isomer #6 | CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(=C13)O4 | 3605.0 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TMS,isomer #7 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5 | 3577.1 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TMS,isomer #8 | CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(=C13)O4 | 3573.7 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TMS,isomer #9 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O)C(O)C6O[Si](C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5 | 3547.7 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,4TMS,isomer #1 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 3598.6 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,4TMS,isomer #2 | CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(=C13)O4 | 3590.4 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,4TMS,isomer #3 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5 | 3563.1 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,4TMS,isomer #4 | CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(=C13)O4 | 3593.0 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,4TMS,isomer #5 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C6O[Si](C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5 | 3570.1 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,4TMS,isomer #6 | CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=C13)O4 | 3586.8 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,4TMS,isomer #7 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5 | 3557.9 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,4TMS,isomer #8 | CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=C13)O4 | 3563.0 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,4TMS,isomer #9 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5 | 3539.3 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,5TMS,isomer #1 | CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=C13)O4 | 3598.0 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,5TMS,isomer #1 | CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=C13)O4 | 3737.0 | Standard non polar | 33892256 | Hydromorphone-3-glucoside,5TMS,isomer #1 | CN1CC[C@]23C4=C(O[Si](C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(=C13)O4 | 4115.0 | Standard polar | 33892256 | Hydromorphone-3-glucoside,5TMS,isomer #2 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5 | 3583.5 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,5TMS,isomer #2 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5 | 3702.6 | Standard non polar | 33892256 | Hydromorphone-3-glucoside,5TMS,isomer #2 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C6O[Si](C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C)=CC[C@H]3[C@H]1C5 | 4095.1 | Standard polar | 33892256 | Hydromorphone-3-glucoside,1TBDMS,isomer #1 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 3930.7 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,1TBDMS,isomer #2 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 3914.2 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,1TBDMS,isomer #3 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 3909.2 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,1TBDMS,isomer #4 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 3898.3 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,1TBDMS,isomer #5 | CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(=C13)O4 | 3960.7 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,1TBDMS,isomer #6 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O)C6O)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5 | 3914.5 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TBDMS,isomer #1 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 4091.2 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TBDMS,isomer #10 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 4069.9 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TBDMS,isomer #11 | CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(=C13)O4 | 4083.3 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TBDMS,isomer #12 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5 | 4050.6 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TBDMS,isomer #13 | CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(=C13)O4 | 4082.5 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TBDMS,isomer #14 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5 | 4068.3 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TBDMS,isomer #2 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 4100.2 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TBDMS,isomer #3 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 4082.8 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TBDMS,isomer #4 | CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(=C13)O4 | 4089.7 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TBDMS,isomer #5 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5 | 4056.8 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TBDMS,isomer #6 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 4067.5 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TBDMS,isomer #7 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 4078.3 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TBDMS,isomer #8 | CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(=C13)O4 | 4102.2 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,2TBDMS,isomer #9 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5 | 4075.4 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TBDMS,isomer #1 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[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)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 4265.6 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TBDMS,isomer #10 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)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)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 4241.6 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TBDMS,isomer #11 | CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(=C13)O4 | 4232.1 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TBDMS,isomer #12 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C6O)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5 | 4221.6 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TBDMS,isomer #13 | CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(=C13)O4 | 4245.8 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TBDMS,isomer #14 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5 | 4234.6 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TBDMS,isomer #15 | CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(=C13)O4 | 4247.1 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TBDMS,isomer #16 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5 | 4237.4 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TBDMS,isomer #2 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[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)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 4267.4 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TBDMS,isomer #3 | CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(=C13)O4 | 4247.7 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TBDMS,isomer #4 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C6O)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5 | 4248.8 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TBDMS,isomer #5 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[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)=C4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 4259.1 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TBDMS,isomer #6 | CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(=C13)O4 | 4243.6 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TBDMS,isomer #7 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C6O)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5 | 4246.2 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TBDMS,isomer #8 | CN1CC[C@]23C4=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@H]1CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(=C13)O4 | 4242.5 | Semi standard non polar | 33892256 | Hydromorphone-3-glucoside,3TBDMS,isomer #9 | CN1CC[C@]23C4=C5C=CC(OC6OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C6O[Si](C)(C)C(C)(C)C)=C4O[C@H]2C(O[Si](C)(C)C(C)(C)C)=CC[C@H]3[C@H]1C5 | 4243.3 | Semi standard non polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (Non-derivatized) - 70eV, Positive | splash10-059i-9314500000-cba77caf6de649aa6a0b | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (3 TMS) - 70eV, Positive | splash10-0002-3294148000-60bb8ba85e2d21a88b37 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (TBDMS_2_10) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (TBDMS_3_5) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (TBDMS_3_10) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (TBDMS_3_15) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (TBDMS_3_16) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS ("Hydromorphone-3-glucoside,2TBDMS,#10" 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 - Hydromorphone-3-glucoside 10V, Positive-QTOF | splash10-000j-0090600000-293c0a401f9640810bb1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 20V, Positive-QTOF | splash10-000i-0090000000-2ad0693baa139afef5cc | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 40V, Positive-QTOF | splash10-0avr-3190000000-96dcd8630f735367a304 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 10V, Negative-QTOF | splash10-000t-1250900000-56d219e25f3fee56b137 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 20V, Negative-QTOF | splash10-001i-1190100000-e84b5c7a0aac21d258d1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 40V, Negative-QTOF | splash10-001i-2090000000-4c955621d72fa29c581f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 10V, Negative-QTOF | splash10-0002-0000900000-affa19702f9dcc3e1940 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 20V, Negative-QTOF | splash10-000t-3051900000-9300f1fc39f708b0394c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 40V, Negative-QTOF | splash10-0536-9052200000-590c3094672af9b4ce5d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 10V, Positive-QTOF | splash10-000j-0090600000-6f12ee5b4117d8075bec | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 20V, Positive-QTOF | splash10-0002-0214900000-0dd2969d5c63bc5a7ad0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 40V, Positive-QTOF | splash10-052b-6369300000-582be9f4f30bb55abc11 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
|
---|