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Showing NP-Card for Fistulosin (NP0047690)

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Record Information
Version2.0
Created at2022-03-17 20:44:20 UTC
Updated at2022-03-17 20:44:20 UTC
NP-MRD IDNP0047690
Secondary Accession NumbersNone
Natural Product Identification
Common NameFistulosin
DescriptionFistulosin belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. Fistulosin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Fistulosin has been detected, but not quantified in, onion-family vegetables. This could make fistulosin a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047690 (Fistulosin)


  Mrv0541 05061307152D          

 28 29  0  0  0  0            999 V2000
   11.3045    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0190    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7334    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4479    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1624    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8769    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5913    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3058    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0203    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7347    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4492    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1637    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8782    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5926    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3071    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0216    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7360    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7082    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2957   10.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2957    9.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4707   10.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4505    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4707    9.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0582    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1650    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9187    8.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2512    9.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0902    7.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  2  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
Download

3D MOL for NP0047690 (Fistulosin)

Download
3D SDF for NP0047690 (Fistulosin)

  Mrv0541 05061307152D          

 28 29  0  0  0  0            999 V2000
   11.3045    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0190    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7334    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4479    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1624    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8769    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5913    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3058    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0203    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7347    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4492    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1637    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8782    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5926    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3071    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0216    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7360    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7082    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2957   10.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2957    9.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4707   10.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4505    8.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4707    9.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0582    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1650    8.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9187    8.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2512    9.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0902    7.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  2  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCC1=C(O)C2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-26(28)23-20-18-19-21-24(23)27-25/h18-21,27-28H,2-17,22H2,1H3

> <INCHI_KEY>
AYPYUZXAFNVUEC-UHFFFAOYSA-N

> <FORMULA>
C26H43NO

> <MOLECULAR_WEIGHT>
385.6257

> <EXACT_MASS>
385.334465003

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.20668585610373

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-octadecyl-1H-indol-3-ol

> <ALOGPS_LOGP>
9.48

> <JCHEM_LOGP>
9.603624845333332

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.314488951177278

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.302393432395458

> <JCHEM_PKA_STRONGEST_BASIC>
-6.248091240660071

> <JCHEM_POLAR_SURFACE_AREA>
36.019999999999996

> <JCHEM_REFRACTIVITY>
122.41510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-octadecyl-1H-indol-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047690 (Fistulosin)
Download
PDB for NP0047690 (Fistulosin)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      21.102  16.750   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.435  15.980   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.769  16.750   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.103  15.980   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.436  16.750   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.770  15.980   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.104  16.750   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.437  15.980   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.771  16.750   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.105  15.980   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.439  16.750   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.772  15.980   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.106  16.750   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.440  15.980   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.773  16.750   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.107  15.980   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.441  16.750   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      49.855  18.602   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      49.085  19.936   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      49.085  17.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      47.545  19.936   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.774  15.980   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      47.545  17.269   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      46.775  18.602   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.108  16.750   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      46.515  16.124   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      45.269  18.282   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      46.835  14.618   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   22                                                       
CONECT   18   19   20                                                       
CONECT   19   18   21                                                       
CONECT   20   18   23                                                       
CONECT   21   19   24                                                       
CONECT   22   17   25                                                       
CONECT   23   20   24   26                                                  
CONECT   24   21   23   27                                                  
CONECT   25   22   26   27                                                  
CONECT   26   23   25   28                                                  
CONECT   27   24   25                                                       
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

Download
3D PDB for NP0047690 (Fistulosin)
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SMILES for NP0047690 (Fistulosin)
CCCCCCCCCCCCCCCCCCC1=C(O)C2=CC=CC=C2N1
Download
INCHI for NP0047690 (Fistulosin)
InChI=1S/C26H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-26(28)23-20-18-19-21-24(23)27-25/h18-21,27-28H,2-17,22H2,1H3
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View in JSmol
Synonyms
ValueSource
1,2-Dihydro-2-octadecyl-3H-indol-3-oneHMDB
2-Octadecyl-1H-indol-3-olHMDB
FistulosinMeSH
Chemical FormulaC26H43NO
Average Mass385.6257 Da
Monoisotopic Mass385.33447 Da
IUPAC Name2-octadecyl-1H-indol-3-ol
Traditional Name2-octadecyl-1H-indol-3-ol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCC1=C(O)C2=CC=CC=C2N1
InChI Identifier
InChI=1S/C26H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-26(28)23-20-18-19-21-24(23)27-25/h18-21,27-28H,2-17,22H2,1H3
InChI KeyAYPYUZXAFNVUEC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassHydroxyindoles  
Direct ParentHydroxyindoles  
Alternative Parents
Substituents
  • Hydroxyindole
    • 

  • Indole
    • 

  • Benzenoid
    • 

  • Substituted pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.48ALOGPS
logP9.6ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)9.3ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area36.02 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity122.42 m³·mol⁻¹ChemAxon
Polarizability52.21 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033637  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011736  
KNApSAcK IDNot Available
Chemspider ID9749331  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11574561  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available