Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-22 19:50:46 UTC
Update Date2021-09-14 15:19:57 UTC
HMDB IDHMDB0061144
Secondary Accession Numbers
  • HMDB61144
Metabolite Identification
Common NameHydromorphone-3-glucoside
DescriptionHydromorphone-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
Data?1563866151
SynonymsNot Available
Chemical FormulaC23H29NO8
Average Molecular Weight447.4783
Monoisotopic Molecular Weight447.189316909
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 NumberNot 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 KeyLAZTZBKWNKFJLP-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.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassMorphinans
Sub ClassNot Available
Direct ParentMorphinans
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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.7 g/LALOGPS
logP0.19ALOGPS
logP-0.45ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)8.59ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area128.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity110.41 m³·mol⁻¹ChemAxon
Polarizability45.24 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+204.04431661259
DarkChem[M-H]-197.98231661259
DeepCCS[M-2H]-238.91430932474
DeepCCS[M+Na]+214.01830932474
AllCCS[M+H]+204.832859911
AllCCS[M+H-H2O]+202.932859911
AllCCS[M+NH4]+206.632859911
AllCCS[M+Na]+207.132859911
AllCCS[M-H]-199.432859911
AllCCS[M+Na-2H]-199.832859911
AllCCS[M+HCOO]-200.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hydromorphone-3-glucoside[H][C@@]12CC3=C4C(O[C@H]5C(=O)CC[C@]1([H])[C@@]45CCN2C)=C(OC1OC(CO)C(O)C(O)C1O)C=C33618.8Standard polar33892256
Hydromorphone-3-glucoside[H][C@@]12CC3=C4C(O[C@H]5C(=O)CC[C@]1([H])[C@@]45CCN2C)=C(OC1OC(CO)C(O)C(O)C1O)C=C33547.3Standard non polar33892256
Hydromorphone-3-glucoside[H][C@@]12CC3=C4C(O[C@H]5C(=O)CC[C@]1([H])[C@@]45CCN2C)=C(OC1OC(CO)C(O)C(O)C1O)C=C33927.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hydromorphone-3-glucoside,1TMS,isomer #1CN1CC[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]1C53695.2Semi standard non polar33892256
Hydromorphone-3-glucoside,1TMS,isomer #2CN1CC[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]1C53689.3Semi standard non polar33892256
Hydromorphone-3-glucoside,1TMS,isomer #3CN1CC[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]1C53697.8Semi standard non polar33892256
Hydromorphone-3-glucoside,1TMS,isomer #4CN1CC[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]1C53675.0Semi standard non polar33892256
Hydromorphone-3-glucoside,1TMS,isomer #5CN1CC[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)O43696.0Semi standard non polar33892256
Hydromorphone-3-glucoside,1TMS,isomer #6CN1CC[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]1C53662.2Semi standard non polar33892256
Hydromorphone-3-glucoside,2TMS,isomer #1CN1CC[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]1C53631.6Semi standard non polar33892256
Hydromorphone-3-glucoside,2TMS,isomer #10CN1CC[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]1C53614.4Semi standard non polar33892256
Hydromorphone-3-glucoside,2TMS,isomer #11CN1CC[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)O43622.6Semi standard non polar33892256
Hydromorphone-3-glucoside,2TMS,isomer #12CN1CC[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]1C53585.2Semi standard non polar33892256
Hydromorphone-3-glucoside,2TMS,isomer #13CN1CC[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)O43603.5Semi standard non polar33892256
Hydromorphone-3-glucoside,2TMS,isomer #14CN1CC[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]1C53581.6Semi standard non polar33892256
Hydromorphone-3-glucoside,2TMS,isomer #2CN1CC[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]1C53644.1Semi standard non polar33892256
Hydromorphone-3-glucoside,2TMS,isomer #3CN1CC[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]1C53617.3Semi standard non polar33892256
Hydromorphone-3-glucoside,2TMS,isomer #4CN1CC[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)O43614.8Semi standard non polar33892256
Hydromorphone-3-glucoside,2TMS,isomer #5CN1CC[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]1C53583.5Semi standard non polar33892256
Hydromorphone-3-glucoside,2TMS,isomer #6CN1CC[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]1C53612.7Semi standard non polar33892256
Hydromorphone-3-glucoside,2TMS,isomer #7CN1CC[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]1C53622.7Semi standard non polar33892256
Hydromorphone-3-glucoside,2TMS,isomer #8CN1CC[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)O43633.2Semi standard non polar33892256
Hydromorphone-3-glucoside,2TMS,isomer #9CN1CC[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]1C53597.1Semi standard non polar33892256
Hydromorphone-3-glucoside,3TMS,isomer #1CN1CC[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]1C53609.5Semi standard non polar33892256
Hydromorphone-3-glucoside,3TMS,isomer #10CN1CC[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]1C53568.1Semi standard non polar33892256
Hydromorphone-3-glucoside,3TMS,isomer #11CN1CC[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)O43579.3Semi standard non polar33892256
Hydromorphone-3-glucoside,3TMS,isomer #12CN1CC[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]1C53550.9Semi standard non polar33892256
Hydromorphone-3-glucoside,3TMS,isomer #13CN1CC[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)O43581.3Semi standard non polar33892256
Hydromorphone-3-glucoside,3TMS,isomer #14CN1CC[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]1C53554.2Semi standard non polar33892256
Hydromorphone-3-glucoside,3TMS,isomer #15CN1CC[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)O43578.9Semi standard non polar33892256
Hydromorphone-3-glucoside,3TMS,isomer #16CN1CC[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]1C53554.6Semi standard non polar33892256
Hydromorphone-3-glucoside,3TMS,isomer #2CN1CC[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]1C53612.6Semi standard non polar33892256
Hydromorphone-3-glucoside,3TMS,isomer #3CN1CC[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)O43586.2Semi standard non polar33892256
Hydromorphone-3-glucoside,3TMS,isomer #4CN1CC[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]1C53557.7Semi standard non polar33892256
Hydromorphone-3-glucoside,3TMS,isomer #5CN1CC[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]1C53598.9Semi standard non polar33892256
Hydromorphone-3-glucoside,3TMS,isomer #6CN1CC[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)O43605.0Semi standard non polar33892256
Hydromorphone-3-glucoside,3TMS,isomer #7CN1CC[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]1C53577.1Semi standard non polar33892256
Hydromorphone-3-glucoside,3TMS,isomer #8CN1CC[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)O43573.7Semi standard non polar33892256
Hydromorphone-3-glucoside,3TMS,isomer #9CN1CC[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]1C53547.7Semi standard non polar33892256
Hydromorphone-3-glucoside,4TMS,isomer #1CN1CC[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]1C53598.6Semi standard non polar33892256
Hydromorphone-3-glucoside,4TMS,isomer #2CN1CC[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)O43590.4Semi standard non polar33892256
Hydromorphone-3-glucoside,4TMS,isomer #3CN1CC[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]1C53563.1Semi standard non polar33892256
Hydromorphone-3-glucoside,4TMS,isomer #4CN1CC[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)O43593.0Semi standard non polar33892256
Hydromorphone-3-glucoside,4TMS,isomer #5CN1CC[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]1C53570.1Semi standard non polar33892256
Hydromorphone-3-glucoside,4TMS,isomer #6CN1CC[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)O43586.8Semi standard non polar33892256
Hydromorphone-3-glucoside,4TMS,isomer #7CN1CC[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]1C53557.9Semi standard non polar33892256
Hydromorphone-3-glucoside,4TMS,isomer #8CN1CC[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)O43563.0Semi standard non polar33892256
Hydromorphone-3-glucoside,4TMS,isomer #9CN1CC[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]1C53539.3Semi standard non polar33892256
Hydromorphone-3-glucoside,5TMS,isomer #1CN1CC[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)O43598.0Semi standard non polar33892256
Hydromorphone-3-glucoside,5TMS,isomer #1CN1CC[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)O43737.0Standard non polar33892256
Hydromorphone-3-glucoside,5TMS,isomer #1CN1CC[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)O44115.0Standard polar33892256
Hydromorphone-3-glucoside,5TMS,isomer #2CN1CC[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]1C53583.5Semi standard non polar33892256
Hydromorphone-3-glucoside,5TMS,isomer #2CN1CC[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]1C53702.6Standard non polar33892256
Hydromorphone-3-glucoside,5TMS,isomer #2CN1CC[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]1C54095.1Standard polar33892256
Hydromorphone-3-glucoside,1TBDMS,isomer #1CN1CC[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]1C53930.7Semi standard non polar33892256
Hydromorphone-3-glucoside,1TBDMS,isomer #2CN1CC[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]1C53914.2Semi standard non polar33892256
Hydromorphone-3-glucoside,1TBDMS,isomer #3CN1CC[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]1C53909.2Semi standard non polar33892256
Hydromorphone-3-glucoside,1TBDMS,isomer #4CN1CC[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]1C53898.3Semi standard non polar33892256
Hydromorphone-3-glucoside,1TBDMS,isomer #5CN1CC[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)O43960.7Semi standard non polar33892256
Hydromorphone-3-glucoside,1TBDMS,isomer #6CN1CC[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]1C53914.5Semi standard non polar33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #1CN1CC[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]1C54091.2Semi standard non polar33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #10CN1CC[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]1C54069.9Semi standard non polar33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #11CN1CC[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)O44083.3Semi standard non polar33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #12CN1CC[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]1C54050.6Semi standard non polar33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #13CN1CC[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)O44082.5Semi standard non polar33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #14CN1CC[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]1C54068.3Semi standard non polar33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #2CN1CC[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]1C54100.2Semi standard non polar33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #3CN1CC[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]1C54082.8Semi standard non polar33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #4CN1CC[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)O44089.7Semi standard non polar33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #5CN1CC[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]1C54056.8Semi standard non polar33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #6CN1CC[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]1C54067.5Semi standard non polar33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #7CN1CC[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]1C54078.3Semi standard non polar33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #8CN1CC[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)O44102.2Semi standard non polar33892256
Hydromorphone-3-glucoside,2TBDMS,isomer #9CN1CC[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]1C54075.4Semi standard non polar33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #1CN1CC[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]1C54265.6Semi standard non polar33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #10CN1CC[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]1C54241.6Semi standard non polar33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #11CN1CC[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)O44232.1Semi standard non polar33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #12CN1CC[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]1C54221.6Semi standard non polar33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #13CN1CC[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)O44245.8Semi standard non polar33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #14CN1CC[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]1C54234.6Semi standard non polar33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #15CN1CC[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)O44247.1Semi standard non polar33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #16CN1CC[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]1C54237.4Semi standard non polar33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #2CN1CC[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]1C54267.4Semi standard non polar33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #3CN1CC[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)O44247.7Semi standard non polar33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #4CN1CC[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]1C54248.8Semi standard non polar33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #5CN1CC[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]1C54259.1Semi standard non polar33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #6CN1CC[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)O44243.6Semi standard non polar33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #7CN1CC[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]1C54246.2Semi standard non polar33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #8CN1CC[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)O44242.5Semi standard non polar33892256
Hydromorphone-3-glucoside,3TBDMS,isomer #9CN1CC[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]1C54243.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-059i-9314500000-cba77caf6de649aa6a0b2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (3 TMS) - 70eV, Positivesplash10-0002-3294148000-60bb8ba85e2d21a88b372017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (TBDMS_2_10) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (TBDMS_3_5) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (TBDMS_3_10) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (TBDMS_3_15) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS (TBDMS_3_16) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hydromorphone-3-glucoside GC-MS ("Hydromorphone-3-glucoside,2TBDMS,#10" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 10V, Positive-QTOFsplash10-000j-0090600000-293c0a401f9640810bb12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 20V, Positive-QTOFsplash10-000i-0090000000-2ad0693baa139afef5cc2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 40V, Positive-QTOFsplash10-0avr-3190000000-96dcd8630f735367a3042017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 10V, Negative-QTOFsplash10-000t-1250900000-56d219e25f3fee56b1372017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 20V, Negative-QTOFsplash10-001i-1190100000-e84b5c7a0aac21d258d12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 40V, Negative-QTOFsplash10-001i-2090000000-4c955621d72fa29c581f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 10V, Negative-QTOFsplash10-0002-0000900000-affa19702f9dcc3e19402021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 20V, Negative-QTOFsplash10-000t-3051900000-9300f1fc39f708b0394c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 40V, Negative-QTOFsplash10-0536-9052200000-590c3094672af9b4ce5d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 10V, Positive-QTOFsplash10-000j-0090600000-6f12ee5b4117d8075bec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 20V, Positive-QTOFsplash10-0002-0214900000-0dd2969d5c63bc5a7ad02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hydromorphone-3-glucoside 40V, Positive-QTOFsplash10-052b-6369300000-582be9f4f30bb55abc112021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131770048
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available