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Showing metabocard for Cucurbitin (HMDB0302581)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:53:13 UTC
Update Date2021-09-23 18:53:13 UTC
HMDB IDHMDB0302581
Secondary Accession NumbersNone
Metabolite Identification
Common NameCucurbitin
DescriptionCucurbitin is a member of the class of compounds known as alpha amino acids. Alpha amino acids are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Cucurbitin is soluble (in water) and a moderately acidic compound (based on its pKa). Cucurbitin can be found in cucumber and muskmelon, which makes cucurbitin a potential biomarker for the consumption of these food products. Cucurbitin is an amino acid and a carboxypyrrolidine that is found in Cucurbita seeds. Cucurbitin causes degenerative changes in the reproductive organs of parasitic flatworms called flukes .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302581 (Cucurbitin)


  Mrv0541 02241223342D          

  9  9  0  0  0  0            999 V2000
    0.8248   -0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    0.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202    0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372    0.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -0.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0302581 (Cucurbitin)

HMDB0302581
     RDKit          3D
Cucurbitin
 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.8724   -1.5691   -0.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -0.3142   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.6222   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141    0.3845   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    1.8618    0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    0.2781   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    0.3211   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    0.4142    1.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -0.5379    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -1.6597   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -1.9439   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    2.0864    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313   -0.3352   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    1.3245   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -0.6359   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.2074   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    0.3173    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -1.5712    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205   -0.2505    1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0302581 (Cucurbitin)


  Mrv0541 02241223342D          

  9  9  0  0  0  0            999 V2000
    0.8248   -0.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822   -0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    0.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202    0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372    0.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -0.7427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302581

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1(CCNC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)

> <INCHI_KEY>
DWAKXSZUASEUHH-UHFFFAOYSA-N

> <FORMULA>
C5H10N2O2

> <MOLECULAR_WEIGHT>
130.1451

> <EXACT_MASS>
130.074227574

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.434187022514184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminopyrrolidine-3-carboxylic acid

> <ALOGPS_LOGP>
-3.19

> <JCHEM_LOGP>
-3.8119275102690455

> <ALOGPS_LOGS>
0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6936267640893865

> <JCHEM_PKA_STRONGEST_BASIC>
10.675745589337184

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
31.334200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-aminopyrrolidine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302581 (Cucurbitin)

HMDB0302581
     RDKit          3D
Cucurbitin
 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.8724   -1.5691   -0.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -0.3142   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.6222   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141    0.3845   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    1.8618    0.4398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    0.2781   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    0.3211   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    0.4142    1.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -0.5379    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -1.6597   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -1.9439   -0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    2.0864    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313   -0.3352   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    1.3245   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -0.6359   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.2074   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    0.3173    1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -1.5712    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205   -0.2505    1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0302581 (Cucurbitin)

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  C   UNK     0       1.540  -0.616   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.153  -0.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.153   1.231   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.540   1.848   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.464   0.615   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.309   1.231   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.540  -0.153   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.464  -1.386   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       0.000  -1.848   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3    7    9                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4                                                       
CONECT    6    7                                                            
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
CONECT    9    2                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0302581 (Cucurbitin)

COMPND    HMDB0302581
HETATM    1  N1  UNL     1      -0.872  -1.569  -0.827  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.501  -0.314  -0.246  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.646   0.622  -0.116  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.814   0.385  -0.461  1.00  0.00           O  
HETATM    5  O2  UNL     1      -1.363   1.862   0.440  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.609   0.278  -1.082  1.00  0.00           C  
HETATM    7  C4  UNL     1       1.812   0.321  -0.160  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.188   0.414   1.137  1.00  0.00           N  
HETATM    9  C5  UNL     1       0.098  -0.538   1.126  1.00  0.00           C  
HETATM   10  H1  UNL     1      -0.676  -1.660  -1.827  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.769  -1.944  -0.499  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.717   2.086   1.366  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.831  -0.335  -1.977  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.401   1.324  -1.388  1.00  0.00           H  
HETATM   15  H6  UNL     1       2.357  -0.636  -0.314  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.447   1.207  -0.347  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.828   0.317   1.930  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.407  -1.571   1.308  1.00  0.00           H  
HETATM   19  H10 UNL     1      -0.620  -0.251   1.938  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    6    9
CONECT    3    4    4    5
CONECT    5   12
CONECT    6    7   13   14
CONECT    7    8   15   16
CONECT    8    9   17
CONECT    9   18   19
END
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SMILES for HMDB0302581 (Cucurbitin)

NC1(CCNC1)C(O)=O
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INCHI for HMDB0302581 (Cucurbitin)

InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-AMINOPYRROLIDINE-3-carboxylateGenerator
Chemical FormulaC5H10N2O2
Average Molecular Weight130.1451
Monoisotopic Molecular Weight130.074227574
IUPAC Name3-aminopyrrolidine-3-carboxylic acid
Traditional Name3-aminopyrrolidine-3-carboxylic acid
CAS Registry NumberNot Available
SMILES
NC1(CCNC1)C(O)=O
InChI Identifier
InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)
InChI KeyDWAKXSZUASEUHH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Pyrrolidine carboxylic acid
  • Pyrrolidine carboxylic acid or derivatives
  • Pyrrolidine
  • Amino acid
  • Carboxylic acid
  • Secondary aliphatic amine
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Organoheterocyclic compound
  • Azacycle
  • Organic oxygen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxide
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Biological roleIndustrial application
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
logP-3.2ALOGPS
logP-3.8ChemAxon
logS0.3ALOGPS
pKa (Strongest Acidic)1.69ChemAxon
pKa (Strongest Basic)10.68ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area75.35 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.33 m³·mol⁻¹ChemAxon
Polarizability12.43 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+126.98232859911
AllCCS[M+H-H2O]+122.3732859911
AllCCS[M+Na]+132.52832859911
AllCCS[M+NH4]+131.28632859911
AllCCS[M-H]-121.6432859911
AllCCS[M+Na-2H]-123.7632859911
AllCCS[M+HCOO]-126.13232859911
DeepCCS[M+H]+125.73230932474
DeepCCS[M-H]-122.90830932474
DeepCCS[M-2H]-159.41730932474
DeepCCS[M+Na]+134.31130932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cucurbitin,2TMS,isomer #1C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCNC11444.6Semi standard non polar33892256
Cucurbitin,2TMS,isomer #1C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCNC11473.4Standard non polar33892256
Cucurbitin,2TMS,isomer #1C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCNC11975.4Standard polar33892256
Cucurbitin,2TMS,isomer #2C[Si](C)(C)OC(=O)C1(N)CCN([Si](C)(C)C)C11447.0Semi standard non polar33892256
Cucurbitin,2TMS,isomer #2C[Si](C)(C)OC(=O)C1(N)CCN([Si](C)(C)C)C11431.3Standard non polar33892256
Cucurbitin,2TMS,isomer #2C[Si](C)(C)OC(=O)C1(N)CCN([Si](C)(C)C)C12007.2Standard polar33892256
Cucurbitin,2TMS,isomer #3C[Si](C)(C)N(C1(C(=O)O)CCNC1)[Si](C)(C)C1621.8Semi standard non polar33892256
Cucurbitin,2TMS,isomer #3C[Si](C)(C)N(C1(C(=O)O)CCNC1)[Si](C)(C)C1527.0Standard non polar33892256
Cucurbitin,2TMS,isomer #3C[Si](C)(C)N(C1(C(=O)O)CCNC1)[Si](C)(C)C2185.2Standard polar33892256
Cucurbitin,2TMS,isomer #4C[Si](C)(C)NC1(C(=O)O)CCN([Si](C)(C)C)C11609.0Semi standard non polar33892256
Cucurbitin,2TMS,isomer #4C[Si](C)(C)NC1(C(=O)O)CCN([Si](C)(C)C)C11524.2Standard non polar33892256
Cucurbitin,2TMS,isomer #4C[Si](C)(C)NC1(C(=O)O)CCN([Si](C)(C)C)C11948.1Standard polar33892256
Cucurbitin,3TMS,isomer #1C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCNC11624.0Semi standard non polar33892256
Cucurbitin,3TMS,isomer #1C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCNC11612.1Standard non polar33892256
Cucurbitin,3TMS,isomer #1C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCNC11887.5Standard polar33892256
Cucurbitin,3TMS,isomer #2C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCN([Si](C)(C)C)C11567.1Semi standard non polar33892256
Cucurbitin,3TMS,isomer #2C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCN([Si](C)(C)C)C11617.1Standard non polar33892256
Cucurbitin,3TMS,isomer #2C[Si](C)(C)NC1(C(=O)O[Si](C)(C)C)CCN([Si](C)(C)C)C11786.2Standard polar33892256
Cucurbitin,3TMS,isomer #3C[Si](C)(C)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)C11699.3Semi standard non polar33892256
Cucurbitin,3TMS,isomer #3C[Si](C)(C)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)C11670.6Standard non polar33892256
Cucurbitin,3TMS,isomer #3C[Si](C)(C)N1CCC(C(=O)O)(N([Si](C)(C)C)[Si](C)(C)C)C11911.3Standard polar33892256
Cucurbitin,4TMS,isomer #1C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCN([Si](C)(C)C)C11742.2Semi standard non polar33892256
Cucurbitin,4TMS,isomer #1C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCN([Si](C)(C)C)C11743.9Standard non polar33892256
Cucurbitin,4TMS,isomer #1C[Si](C)(C)OC(=O)C1(N([Si](C)(C)C)[Si](C)(C)C)CCN([Si](C)(C)C)C11793.4Standard polar33892256
Cucurbitin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCNC11913.3Semi standard non polar33892256
Cucurbitin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCNC11891.7Standard non polar33892256
Cucurbitin,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCNC12130.2Standard polar33892256
Cucurbitin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1(N)CCN([Si](C)(C)C(C)(C)C)C11919.9Semi standard non polar33892256
Cucurbitin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1(N)CCN([Si](C)(C)C(C)(C)C)C11849.5Standard non polar33892256
Cucurbitin,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C1(N)CCN([Si](C)(C)C(C)(C)C)C12224.5Standard polar33892256
Cucurbitin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCNC1)[Si](C)(C)C(C)(C)C2054.4Semi standard non polar33892256
Cucurbitin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCNC1)[Si](C)(C)C(C)(C)C1968.8Standard non polar33892256
Cucurbitin,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C1(C(=O)O)CCNC1)[Si](C)(C)C(C)(C)C2223.7Standard polar33892256
Cucurbitin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1(C(=O)O)CCN([Si](C)(C)C(C)(C)C)C12072.6Semi standard non polar33892256
Cucurbitin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1(C(=O)O)CCN([Si](C)(C)C(C)(C)C)C11951.7Standard non polar33892256
Cucurbitin,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1(C(=O)O)CCN([Si](C)(C)C(C)(C)C)C12177.5Standard polar33892256
Cucurbitin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCNC12235.2Semi standard non polar33892256
Cucurbitin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCNC12215.0Standard non polar33892256
Cucurbitin,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCNC12167.4Standard polar33892256
Cucurbitin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)C12243.3Semi standard non polar33892256
Cucurbitin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)C12199.3Standard non polar33892256
Cucurbitin,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC1(C(=O)O[Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)C12156.7Standard polar33892256
Cucurbitin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CCC(C(=O)O)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C12345.4Semi standard non polar33892256
Cucurbitin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CCC(C(=O)O)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C12282.0Standard non polar33892256
Cucurbitin,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CCC(C(=O)O)(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C12241.2Standard polar33892256
Cucurbitin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)C12598.8Semi standard non polar33892256
Cucurbitin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)C12498.7Standard non polar33892256
Cucurbitin,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)C12223.4Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cucurbitin 10V, Positive-QTOFsplash10-0019-8900000000-f37ea1a785240429790b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cucurbitin 20V, Positive-QTOFsplash10-000i-9100000000-0b141491bf2a9bbfbc682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cucurbitin 40V, Positive-QTOFsplash10-0673-9000000000-1d01354ad8d0be055e582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cucurbitin 10V, Negative-QTOFsplash10-004i-3900000000-ffea871946acd4ed9c5f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cucurbitin 20V, Negative-QTOFsplash10-004r-9700000000-9eee2254e86133a879682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cucurbitin 40V, Negative-QTOFsplash10-0006-9000000000-73e4ff55ed2af6ad870b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cucurbitin 10V, Positive-QTOFsplash10-001r-6900000000-18f7910eb7b47a6d8d8f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cucurbitin 20V, Positive-QTOFsplash10-00kr-9000000000-47b2e4239335534edcfd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cucurbitin 40V, Positive-QTOFsplash10-0a4i-9000000000-070eaebca148fc6ba8522021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cucurbitin 10V, Negative-QTOFsplash10-004i-0900000000-e2687a32b02467771fd52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cucurbitin 20V, Negative-QTOFsplash10-004i-0900000000-20f936a8d3e062f14a5d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cucurbitin 40V, Negative-QTOFsplash10-004l-8900000000-02b1b9808fccbf7ebdeb2021-10-21Wishart 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 IDFDB005268
KNApSAcK IDNot Available
Chemspider ID368099
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound415763
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