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Showing metabocard for Norhygrine (HMDB0302903)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 21:37:28 UTC
Update Date2021-09-23 21:37:30 UTC
HMDB IDHMDB0302903
Secondary Accession NumbersNone
Metabolite Identification
Common NameNorhygrine
DescriptionNorhygrine is a member of the class of compounds known as beta-amino ketones. Beta-amino ketones are ketones containing a carboxylic acid, and an amine group attached to the beta carbon atom, relative to the C=O group. Norhygrine is soluble (in water) and an extremely weak acidic compound (based on its pKa). Norhygrine can be found in pomegranate, which makes norhygrine a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302903 (Norhygrine)


  Mrv0541 02241223312D          

  9  9  0  0  0  0            999 V2000
    1.6923    0.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    0.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0302903 (Norhygrine)

HMDB0302903
     RDKit          3D
Norhygrine
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.4172    0.3839   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    0.2434    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031    0.6318    1.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048   -0.3837   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -0.4482    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -1.1024   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -0.2185   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    0.8964    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319    0.8508    0.7871 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978    0.5235    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.1912   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -0.5639   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    0.1131   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.4563   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -1.0163    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -2.1314   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320   -1.1135   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -0.8362   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    0.1820   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692    1.8826   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    0.7694    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    1.6021    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
M  END
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3D SDF for HMDB0302903 (Norhygrine)


  Mrv0541 02241223312D          

  9  9  0  0  0  0            999 V2000
    1.6923    0.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661    0.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    0.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302903

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CC1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO/c1-6(9)5-7-3-2-4-8-7/h7-8H,2-5H2,1H3

> <INCHI_KEY>
ZAJDAGLJUKMNJL-UHFFFAOYSA-N

> <FORMULA>
C7H13NO

> <MOLECULAR_WEIGHT>
127.1842

> <EXACT_MASS>
127.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.529246016118968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(pyrrolidin-2-yl)propan-2-one

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.3173076323333333

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.52600895511009

> <JCHEM_PKA_STRONGEST_BASIC>
10.794520447702366

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
36.2397

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(pyrrolidin-2-yl)propan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302903 (Norhygrine)

HMDB0302903
     RDKit          3D
Norhygrine
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.4172    0.3839   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    0.2434    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031    0.6318    1.6570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048   -0.3837   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222   -0.4482    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -1.1024   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -0.2185   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    0.8964    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8319    0.8508    0.7871 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978    0.5235    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.1912   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -0.5639   -0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    0.1131   -1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.4563   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985   -1.0163    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -2.1314   -0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320   -1.1135   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4088   -0.8362   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    0.1820   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692    1.8826   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    0.7694    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    1.6021    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
M  END
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PDB for HMDB0302903 (Norhygrine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.159   0.307   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.154   2.004   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.617   0.616   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.692  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.847  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.617  -2.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.159  -1.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.159   0.001   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.772   0.461   0.000  0.00  0.00           N+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    4                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    5    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0302903 (Norhygrine)

COMPND    HMDB0302903
HETATM    1  C1  UNL     1       3.417   0.384  -0.016  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.060   0.243   0.545  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.803   0.632   1.657  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.005  -0.384  -0.274  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.322  -0.448   0.451  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.314  -1.102  -0.476  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.536  -0.218  -0.480  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.222   0.896   0.462  1.00  0.00           C  
HETATM    9  N1  UNL     1      -0.832   0.851   0.787  1.00  0.00           N  
HETATM   10  H1  UNL     1       4.198   0.523   0.758  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.467   1.191  -0.794  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.645  -0.564  -0.570  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.865   0.113  -1.256  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.311  -1.456  -0.444  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.199  -1.016   1.400  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.553  -2.131  -0.171  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.932  -1.114  -1.538  1.00  0.00           H  
HETATM   18  H9  UNL     1      -3.409  -0.836  -0.167  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.777   0.182  -1.481  1.00  0.00           H  
HETATM   20  H11 UNL     1      -2.469   1.883  -0.029  1.00  0.00           H  
HETATM   21  H12 UNL     1      -2.874   0.769   1.374  1.00  0.00           H  
HETATM   22  H13 UNL     1      -0.333   1.602   0.262  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5   13   14
CONECT    5    6    9   15
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8    9   20   21
CONECT    9   22
END
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SMILES for HMDB0302903 (Norhygrine)

CC(=O)CC1CCCN1
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INCHI for HMDB0302903 (Norhygrine)

InChI=1S/C7H13NO/c1-6(9)5-7-3-2-4-8-7/h7-8H,2-5H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H13NO
Average Molecular Weight127.1842
Monoisotopic Molecular Weight127.099714043
IUPAC Name1-(pyrrolidin-2-yl)propan-2-one
Traditional Name1-(pyrrolidin-2-yl)propan-2-one
CAS Registry NumberNot Available
SMILES
CC(=O)CC1CCCN1
InChI Identifier
InChI=1S/C7H13NO/c1-6(9)5-7-3-2-4-8-7/h7-8H,2-5H2,1H3
InChI KeyZAJDAGLJUKMNJL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta-amino ketones. These are ketones containing a carboxylic acid, and an amine group attached to the beta carbon atom, relative to the C=O group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentBeta-amino ketones
Alternative Parents
Substituents
  • Beta-aminoketone
  • Pyrrolidine
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot 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
logP0.15ALOGPS
logP0.32ChemAxon
logS-0.13ALOGPS
pKa (Strongest Acidic)18.53ChemAxon
pKa (Strongest Basic)10.79ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.24 m³·mol⁻¹ChemAxon
Polarizability14.53 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+127.01432859911
AllCCS[M+H-H2O]+122.33132859911
AllCCS[M+Na]+132.64632859911
AllCCS[M+NH4]+131.38432859911
AllCCS[M-H]-128.5632859911
AllCCS[M+Na-2H]-130.6932859911
AllCCS[M+HCOO]-133.08532859911
DeepCCS[M+H]+125.60630932474
DeepCCS[M-H]-122.11530932474
DeepCCS[M-2H]-159.18130932474
DeepCCS[M+Na]+134.29530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.5142 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.01 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid664.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid283.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid93.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid172.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid53.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid257.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid247.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)571.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid595.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid99.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid656.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid176.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid191.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate732.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA417.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water195.3 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Norhygrine,1TMS,isomer #1CC(=CC1CCCN1)O[Si](C)(C)C1284.3Semi standard non polar33892256
Norhygrine,1TMS,isomer #1CC(=CC1CCCN1)O[Si](C)(C)C1328.4Standard non polar33892256
Norhygrine,1TMS,isomer #1CC(=CC1CCCN1)O[Si](C)(C)C1704.1Standard polar33892256
Norhygrine,1TMS,isomer #2C=C(CC1CCCN1)O[Si](C)(C)C1223.5Semi standard non polar33892256
Norhygrine,1TMS,isomer #2C=C(CC1CCCN1)O[Si](C)(C)C1343.0Standard non polar33892256
Norhygrine,1TMS,isomer #2C=C(CC1CCCN1)O[Si](C)(C)C1841.3Standard polar33892256
Norhygrine,1TMS,isomer #3CC(=O)CC1CCCN1[Si](C)(C)C1265.9Semi standard non polar33892256
Norhygrine,1TMS,isomer #3CC(=O)CC1CCCN1[Si](C)(C)C1292.2Standard non polar33892256
Norhygrine,1TMS,isomer #3CC(=O)CC1CCCN1[Si](C)(C)C1591.2Standard polar33892256
Norhygrine,2TMS,isomer #1CC(=CC1CCCN1[Si](C)(C)C)O[Si](C)(C)C1435.1Semi standard non polar33892256
Norhygrine,2TMS,isomer #1CC(=CC1CCCN1[Si](C)(C)C)O[Si](C)(C)C1424.2Standard non polar33892256
Norhygrine,2TMS,isomer #1CC(=CC1CCCN1[Si](C)(C)C)O[Si](C)(C)C1564.3Standard polar33892256
Norhygrine,2TMS,isomer #2C=C(CC1CCCN1[Si](C)(C)C)O[Si](C)(C)C1370.6Semi standard non polar33892256
Norhygrine,2TMS,isomer #2C=C(CC1CCCN1[Si](C)(C)C)O[Si](C)(C)C1466.4Standard non polar33892256
Norhygrine,2TMS,isomer #2C=C(CC1CCCN1[Si](C)(C)C)O[Si](C)(C)C1613.9Standard polar33892256
Norhygrine,1TBDMS,isomer #1CC(=CC1CCCN1)O[Si](C)(C)C(C)(C)C1512.5Semi standard non polar33892256
Norhygrine,1TBDMS,isomer #1CC(=CC1CCCN1)O[Si](C)(C)C(C)(C)C1517.7Standard non polar33892256
Norhygrine,1TBDMS,isomer #1CC(=CC1CCCN1)O[Si](C)(C)C(C)(C)C1855.4Standard polar33892256
Norhygrine,1TBDMS,isomer #2C=C(CC1CCCN1)O[Si](C)(C)C(C)(C)C1451.7Semi standard non polar33892256
Norhygrine,1TBDMS,isomer #2C=C(CC1CCCN1)O[Si](C)(C)C(C)(C)C1522.1Standard non polar33892256
Norhygrine,1TBDMS,isomer #2C=C(CC1CCCN1)O[Si](C)(C)C(C)(C)C1943.6Standard polar33892256
Norhygrine,1TBDMS,isomer #3CC(=O)CC1CCCN1[Si](C)(C)C(C)(C)C1527.2Semi standard non polar33892256
Norhygrine,1TBDMS,isomer #3CC(=O)CC1CCCN1[Si](C)(C)C(C)(C)C1527.8Standard non polar33892256
Norhygrine,1TBDMS,isomer #3CC(=O)CC1CCCN1[Si](C)(C)C(C)(C)C1772.6Standard polar33892256
Norhygrine,2TBDMS,isomer #1CC(=CC1CCCN1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1894.4Semi standard non polar33892256
Norhygrine,2TBDMS,isomer #1CC(=CC1CCCN1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1848.6Standard non polar33892256
Norhygrine,2TBDMS,isomer #1CC(=CC1CCCN1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1858.8Standard polar33892256
Norhygrine,2TBDMS,isomer #2C=C(CC1CCCN1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1844.5Semi standard non polar33892256
Norhygrine,2TBDMS,isomer #2C=C(CC1CCCN1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1865.0Standard non polar33892256
Norhygrine,2TBDMS,isomer #2C=C(CC1CCCN1[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1891.1Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norhygrine 10V, Positive-QTOFsplash10-01t9-1900000000-8c976224a61ccef2162e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norhygrine 20V, Positive-QTOFsplash10-03mi-9800000000-00a6425a2ccc36cddbe52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norhygrine 40V, Positive-QTOFsplash10-0zml-9000000000-a9af018ef7a52ce23c8c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norhygrine 10V, Negative-QTOFsplash10-004i-1900000000-01da6468e92d7a9790dc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norhygrine 20V, Negative-QTOFsplash10-004i-7900000000-3ed0ee9e7e5570aeb9282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norhygrine 40V, Negative-QTOFsplash10-052f-9100000000-a8ea8bc160903b9f2ba92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norhygrine 10V, Positive-QTOFsplash10-00b9-7900000000-51b27f5d85c997d992cc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norhygrine 20V, Positive-QTOFsplash10-00di-9200000000-4873749873797ab8c2d92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norhygrine 40V, Positive-QTOFsplash10-006x-9000000000-efe8515a6328e7da063f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norhygrine 10V, Negative-QTOFsplash10-004i-3900000000-06f347561d40dd5af2092021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norhygrine 20V, Negative-QTOFsplash10-054o-9300000000-d3588eb42d663eb69d752021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Norhygrine 40V, Negative-QTOFsplash10-05mo-9000000000-1b52ef1e97950d5054f52021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB006801
KNApSAcK IDNot Available
Chemspider ID24192140
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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