Hmdb loader

Showing metabocard for Hygrine (HMDB0302902)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 21:36:52 UTC
Update Date2021-09-23 21:36:55 UTC
HMDB IDHMDB0302902
Secondary Accession NumbersNone
Metabolite Identification
Common NameHygrine
DescriptionHygrine, also known as (+)-hygrine or (+)-N-methyl-2-acetonylpyrrolidine, belongs to alkaloids and derivatives class of compounds. Those are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic propertiesand is also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Hygrine is soluble (in water) and an extremely weak acidic compound (based on its pKa). Hygrine can be found in pomegranate, which makes hygrine a potential biomarker for the consumption of this food product. Hygrine is a pyrrolidine alkaloid, found mainly in coca leaves (0.2%). It was first isolated by Carl Liebermann in 1889 (along with a related compound cuscohygrine) as an alkaloid accompanying cocaine in coca. Hygrine is extracted as a thick yellow oil, having a pungent taste and odor .
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302902 (Hygrine)


  Mrv1652309272007422D          

 10 10  0  0  0  0            999 V2000
10000.306410000.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0220 9999.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.735510000.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0220 9998.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.938410001.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.920010000.2223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2526 9999.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5075 9998.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3325 9998.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5874 9999.7373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  1  0  0  0
M  END
Download

3D MOL for HMDB0302902 (Hygrine)

HMDB0302902
     RDKit          3D
Hygrine
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.5790    0.1534    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550    0.2113   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095    0.6349   -1.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -0.1999    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    0.2544   -0.2050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3765   -0.7061   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -0.9802   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    0.1586   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897    0.1333    0.4701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    0.7384    1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    0.6928   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751    0.6299    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.8931    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -1.2943    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591    0.3263    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724    1.2641   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -1.6593   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -0.2304   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -1.9058   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925   -0.9591   -2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -0.0586   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    1.0584   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    1.1364    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -0.0298    2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    1.5243    1.6426 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 10  1  0
  9  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  6
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
M  END
Download

3D SDF for HMDB0302902 (Hygrine)


  Mrv1652309272007422D          

 10 10  0  0  0  0            999 V2000
10000.306410000.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0220 9999.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.735510000.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0220 9998.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.938410001.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.920010000.2223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2526 9999.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5075 9998.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3325 9998.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5874 9999.7373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6  5  1  0  0  0  0
 10  1  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302902

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC[C@@H]1CC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1

> <INCHI_KEY>
ADKXZIOQKHHDNQ-MRVPVSSYSA-N

> <FORMULA>
C8H15NO

> <MOLECULAR_WEIGHT>
141.2108

> <EXACT_MASS>
141.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.3455702364747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.7003555696666667

> <ALOGPS_LOGS>
0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.542698879430624

> <JCHEM_PKA_STRONGEST_BASIC>
9.269051089694173

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
41.534400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-hygrine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302902 (Hygrine)

HMDB0302902
     RDKit          3D
Hygrine
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.5790    0.1534    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550    0.2113   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2095    0.6349   -1.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407   -0.1999    0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    0.2544   -0.2050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3765   -0.7061   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -0.9802   -1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    0.1586   -0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897    0.1333    0.4701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    0.7384    1.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    0.6928   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751    0.6299    1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.8931    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -1.2943    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591    0.3263    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724    1.2641   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -1.6593   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -0.2304   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825   -1.9058   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925   -0.9591   -2.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -0.0586   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    1.0584   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    1.1364    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188   -0.0298    2.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915    1.5243    1.6426 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 10  1  0
  9  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  6
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
 10 23  1  0
 10 24  1  0
 10 25  1  0
M  END
Download

PDB for HMDB0302902 (Hygrine)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8667.2398666.927   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8668.5748666.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8669.9068666.927   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8668.5748664.619   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8664.6858668.639   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0    8664.6518667.082   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0    8663.4058666.176   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8663.8818664.712   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8665.4218664.712   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8665.8968666.176   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    6                                                            
CONECT    6    7   10    5                                                  
CONECT    7    8    6                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6    1                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0302902 (Hygrine)

COMPND    HMDB0302902
HETATM    1  C1  UNL     1       3.579   0.153   0.496  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.255   0.211  -0.200  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.209   0.635  -1.333  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.041  -0.200   0.574  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.162   0.254  -0.205  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.377  -0.706  -1.373  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.875  -0.980  -1.406  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.393   0.159  -0.528  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.390   0.133   0.470  1.00  0.00           N  
HETATM   10  C8  UNL     1      -1.605   0.738   1.699  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.352   0.693  -0.075  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.475   0.630   1.496  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.909  -0.893   0.585  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.005  -1.294   0.695  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.059   0.326   1.558  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.072   1.264  -0.612  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.182  -1.659  -1.188  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.035  -0.230  -2.312  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.083  -1.906  -0.839  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.293  -0.959  -2.418  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.411  -0.059  -0.140  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.400   1.058  -1.178  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.707   1.136   2.188  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.019  -0.030   2.403  1.00  0.00           H  
HETATM   25  H15 UNL     1      -2.392   1.524   1.643  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5   14   15
CONECT    5    6    9   16
CONECT    6    7   17   18
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10
CONECT   10   23   24   25
END
Download

SMILES for HMDB0302902 (Hygrine)

CN1CCC[C@@H]1CC(C)=O
Download

INCHI for HMDB0302902 (Hygrine)

InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(+)-HygrineChEBI
(+)-N-Methyl-2-acetonylpyrrolidineChEBI
(R)-(+)-HygrineChEBI
(R)-1-(1-Methyl-2-pyrrolidinyl)-2-propanoneChEBI
(R)-HygrineChEBI
1-[(2R)-1-Methylpyrrolidin-2-yl]acetoneChEBI
Hygrine, 2-(14)C-labeled, (+-)-isomerMeSH
1-[(2R)-1-Methyl-2-pyrrolidinyl]-2-propanonePhytoBank
D-(+)-HygrinePhytoBank
Chemical FormulaC8H15NO
Average Molecular Weight141.2108
Monoisotopic Molecular Weight141.115364107
IUPAC Name1-[(2R)-1-methylpyrrolidin-2-yl]propan-2-one
Traditional Name(+)-hygrine
CAS Registry NumberNot Available
SMILES
CN1CCC[C@@H]1CC(C)=O
InChI Identifier
InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m1/s1
InChI KeyADKXZIOQKHHDNQ-MRVPVSSYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassNot Available
Sub ClassNot Available
Direct ParentAlkaloids and derivatives
Alternative Parents
Substituents
  • Alkaloid or derivatives
  • Beta-aminoketone
  • N-alkylpyrrolidine
  • Pyrrolidine
  • Ketone
  • Tertiary amine
  • Tertiary aliphatic amine
  • Organoheterocyclic compound
  • Azacycle
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
logP0.71ALOGPS
logP0.7ChemAxon
logS0.3ALOGPS
pKa (Strongest Acidic)18.54ChemAxon
pKa (Strongest Basic)9.27ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.53 m³·mol⁻¹ChemAxon
Polarizability16.35 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]+130.47432859911
AllCCS[M+H-H2O]+125.93932859911
AllCCS[M+Na]+135.92532859911
AllCCS[M+NH4]+134.70532859911
AllCCS[M-H]-133.49432859911
AllCCS[M+Na-2H]-135.36732859911
AllCCS[M+HCOO]-137.48832859911
DeepCCS[M+H]+132.15330932474
DeepCCS[M-H]-129.90830932474
DeepCCS[M-2H]-166.04630932474
DeepCCS[M+Na]+140.91530932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.6127 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.35 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid525.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid268.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid99.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid169.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid55.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid263.1 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 Acid245.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)682.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid610.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid37.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid608.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid178.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid196.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate783.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA522.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water213.8 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Hygrine,1TMS,isomer #1CC(=C[C@H]1CCCN1C)O[Si](C)(C)C1299.2Semi standard non polar33892256
Hygrine,1TMS,isomer #1CC(=C[C@H]1CCCN1C)O[Si](C)(C)C1248.8Standard non polar33892256
Hygrine,1TMS,isomer #1CC(=C[C@H]1CCCN1C)O[Si](C)(C)C1527.4Standard polar33892256
Hygrine,1TMS,isomer #2C=C(C[C@H]1CCCN1C)O[Si](C)(C)C1255.8Semi standard non polar33892256
Hygrine,1TMS,isomer #2C=C(C[C@H]1CCCN1C)O[Si](C)(C)C1287.3Standard non polar33892256
Hygrine,1TMS,isomer #2C=C(C[C@H]1CCCN1C)O[Si](C)(C)C1602.6Standard polar33892256
Hygrine,1TBDMS,isomer #1CC(=C[C@H]1CCCN1C)O[Si](C)(C)C(C)(C)C1517.0Semi standard non polar33892256
Hygrine,1TBDMS,isomer #1CC(=C[C@H]1CCCN1C)O[Si](C)(C)C(C)(C)C1414.0Standard non polar33892256
Hygrine,1TBDMS,isomer #1CC(=C[C@H]1CCCN1C)O[Si](C)(C)C(C)(C)C1705.8Standard polar33892256
Hygrine,1TBDMS,isomer #2C=C(C[C@H]1CCCN1C)O[Si](C)(C)C(C)(C)C1495.6Semi standard non polar33892256
Hygrine,1TBDMS,isomer #2C=C(C[C@H]1CCCN1C)O[Si](C)(C)C(C)(C)C1457.2Standard non polar33892256
Hygrine,1TBDMS,isomer #2C=C(C[C@H]1CCCN1C)O[Si](C)(C)C(C)(C)C1767.2Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hygrine 10V, Positive-QTOFsplash10-006x-0900000000-d869c1a47979766955812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hygrine 20V, Positive-QTOFsplash10-0089-9700000000-10a0f5f6ec12b82bbc5f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hygrine 40V, Positive-QTOFsplash10-0a4l-9000000000-11af857a1c0e2b5d6a312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hygrine 10V, Negative-QTOFsplash10-0006-0900000000-ef10ea96abb9f75c99d72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hygrine 20V, Negative-QTOFsplash10-0006-4900000000-18db06f2c75c67b5525b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hygrine 40V, Negative-QTOFsplash10-0006-9200000000-f64616ba0c2529a37c012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hygrine 10V, Positive-QTOFsplash10-001m-9700000000-a3c1279a33df8d5e2cf62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hygrine 20V, Positive-QTOFsplash10-00dm-9600000000-96c2c9e3b3d5116e4e3f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hygrine 40V, Positive-QTOFsplash10-000x-9000000000-0e31ffa5e8b035e865052021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hygrine 10V, Negative-QTOFsplash10-0a4i-9200000000-ca70525d71e29bac3b622021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hygrine 20V, Negative-QTOFsplash10-052f-9300000000-f1a5136f1fa6b0a912572021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hygrine 40V, Negative-QTOFsplash10-0a4l-9000000000-a9f3c2e655c95c67e4ab2021-10-21Wishart 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 IDFDB006790
KNApSAcK IDC00002046
Chemspider ID389762
KEGG Compound IDC06179
BioCyc IDCPD-7995
BiGG IDNot Available
Wikipedia Linkhygrine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID46750
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