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Showing NP-Card for Humulene-8-hydroperoxide (NP0335539)

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Record Information
Version2.0
Created at2024-09-11 02:04:24 UTC
Updated at2024-09-11 02:04:24 UTC
NP-MRD IDNP0335539
Secondary Accession NumbersNone
Natural Product Identification
Common NameHumulene-8-hydroperoxide
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335539 (Humulene-8-hydroperoxide)


  Mrv2104 05262304362D          

 17 17  0  0  0  0            999 V2000
    3.9111   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    0.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092   -0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -0.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -0.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
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3D MOL for NP0335539 (Humulene-8-hydroperoxide)

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3D SDF for NP0335539 (Humulene-8-hydroperoxide)

  Mrv2104 05262304362D          

 17 17  0  0  0  0            999 V2000
    3.9111   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    0.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092   -0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -0.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -0.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C1=C\CC(C)(C)\C=C\C(OO)\C(C)=C/CC1

> <INCHI_IDENTIFIER>
InChI=1/C15H24O2/c1-12-6-5-7-13(2)14(17-16)9-11-15(3,4)10-8-12/h7-9,11,14,16H,5-6,10H2,1-4H3/b11-9+,12-8-,13-7-

> <INCHI_KEY>
MMMUNNUIKCPGAL-RTTFEGKLNA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.355

> <EXACT_MASS>
236.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.525008874527487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,6Z,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-triene-1-peroxol

> <JCHEM_LOGP>
4.252710875

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.692989254880311

> <JCHEM_PKA_STRONGEST_BASIC>
-4.245286499915368

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
74.26020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6Z,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-triene-1-peroxol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335539 (Humulene-8-hydroperoxide)
Download
PDB for NP0335539 (Humulene-8-hydroperoxide)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       7.301  -0.973   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.375  -3.234   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.234   3.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.292   4.027   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.245  -1.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.742  -1.727   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.183  -2.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.369   0.866   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.359   0.629   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.749   1.333   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.402   2.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.804  -0.611   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.686  -2.118   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.251  -0.641   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.879   2.603   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.290  -1.450   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.253  -0.312   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5    6    7                                                       
CONECT    6    5   12                                                       
CONECT    7    5   13                                                       
CONECT    8   10   12                                                       
CONECT    9   11   14                                                       
CONECT   10    8   15                                                       
CONECT   11    9   15                                                       
CONECT   12    1    6    8                                                  
CONECT   13    2    7   14                                                  
CONECT   14    9   13   17                                                  
CONECT   15    3    4   10   11                                             
CONECT   16   17                                                            
CONECT   17   14   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

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3D PDB for NP0335539 (Humulene-8-hydroperoxide)
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SMILES for NP0335539 (Humulene-8-hydroperoxide)
C\C1=C\CC(C)(C)\C=C\C(OO)\C(C)=C/CC1
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INCHI for NP0335539 (Humulene-8-hydroperoxide)
InChI=1/C15H24O2/c1-12-6-5-7-13(2)14(17-16)9-11-15(3,4)10-8-12/h7-9,11,14,16H,5-6,10H2,1-4H3/b11-9+,12-8-,13-7-
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H24O2
Average Mass236.3550 Da
Monoisotopic Mass236.17763 Da
IUPAC Name(2Z,6Z,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-triene-1-peroxol
Traditional Name(2Z,6Z,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-triene-1-peroxol
CAS Registry NumberNot Available
SMILES
C\C1=C\CC(C)(C)\C=C\C(OO)\C(C)=C/CC1
InChI Identifier
InChI=1/C15H24O2/c1-12-6-5-7-13(2)14(17-16)9-11-15(3,4)10-8-12/h7-9,11,14,16H,5-6,10H2,1-4H3/b11-9+,12-8-,13-7-
InChI KeyMMMUNNUIKCPGAL-RTTFEGKLNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP4.25ChemAxon
pKa (Strongest Acidic)11.69ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity74.26 m³·mol⁻¹ChemAxon
Polarizability27.53 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available