Np mrd loader

Showing NP-Card for (+)-(6S)-(1Z-Butenyl)-1,4-cycloheptadience (NP0050238)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2022-04-27 20:49:26 UTC
Updated at2022-04-27 20:49:26 UTC
NP-MRD IDNP0050238
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-(6S)-(1Z-Butenyl)-1,4-cycloheptadience
Description33156-92-2 Belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond. (+)-(6S)-(1Z-Butenyl)-1,4-cycloheptadience is found in Adenocystis utricularis, Ectocarpus fasciculatus, Ectocarpus siliculosus and Sphacelaria rigidula. Based on a literature review very few articles have been published on 33156-92-2.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0050238 ((+)-(6S)-(1Z-Butenyl)-1,4-cycloheptadience)


  Mrv1652304272222492D          

 11 11  0  0  1  0            999 V2000
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for NP0050238 ((+)-(6S)-(1Z-Butenyl)-1,4-cycloheptadience)

Download
3D SDF for NP0050238 ((+)-(6S)-(1Z-Butenyl)-1,4-cycloheptadience)

  Mrv1652304272222492D          

 11 11  0  0  1  0            999 V2000
   -0.0703    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    1.3632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5999    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050238

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/[C@@H]1CC=CCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H16/c1-2-3-8-11-9-6-4-5-7-10-11/h3-4,6-8,10-11H,2,5,9H2,1H3/b8-3-/t11-/m1/s1

> <INCHI_KEY>
KIFXGGYCNMHCSX-UVYAAXSVSA-N

> <FORMULA>
C11H16

> <MOLECULAR_WEIGHT>
148.249

> <EXACT_MASS>
148.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.302397229954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-6-[(1Z)-but-1-en-1-yl]cyclohepta-1,4-diene

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
3.646940776333333

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
53.9084

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-6-[(1Z)-but-1-en-1-yl]cyclohepta-1,4-diene

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0050238 ((+)-(6S)-(1Z-Butenyl)-1,4-cycloheptadience)
Download
PDB for NP0050238 ((+)-(6S)-(1Z-Butenyl)-1,4-cycloheptadience)
HEADER    PROTEIN                                 27-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-22         0                                  
HETATM    1  C   UNK     0      -0.131   0.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.211   1.876   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.599   2.545   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.986   1.876   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.329   0.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.369  -0.829   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.829  -0.829   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.599   4.085   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.265   4.855   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.068   4.085   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.068   2.545   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    1                                                       
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

Download
3D PDB for NP0050238 ((+)-(6S)-(1Z-Butenyl)-1,4-cycloheptadience)
Download
SMILES for NP0050238 ((+)-(6S)-(1Z-Butenyl)-1,4-cycloheptadience)
CC\C=C/[C@@H]1CC=CCC=C1
Download
INCHI for NP0050238 ((+)-(6S)-(1Z-Butenyl)-1,4-cycloheptadience)
InChI=1S/C11H16/c1-2-3-8-11-9-6-4-5-7-10-11/h3-4,6-8,10-11H,2,5,9H2,1H3/b8-3-/t11-/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC11H16
Average Mass148.2490 Da
Monoisotopic Mass148.12520 Da
IUPAC Name(6S)-6-[(1Z)-but-1-en-1-yl]cyclohepta-1,4-diene
Traditional Name(6S)-6-[(1Z)-but-1-en-1-yl]cyclohepta-1,4-diene
CAS Registry NumberNot Available
SMILES
CC\C=C/[C@@H]1CC=CCC=C1
InChI Identifier
InChI=1S/C11H16/c1-2-3-8-11-9-6-4-5-7-10-11/h3-4,6-8,10-11H,2,5,9H2,1H3/b8-3-/t11-/m1/s1
InChI KeyKIFXGGYCNMHCSX-UVYAAXSVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Adenocystis utricularisChromista
Ectocarpus fasciculatusChromalveolata
Ectocarpus siliculosusChromalveolata
Sphacelaria rigidula-
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassUnsaturated hydrocarbons  
Sub ClassOlefins  
Direct ParentCycloalkenes  
Alternative Parents
Substituents
  • Cycloalkene
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP4.82ALOGPS
logP3.65ChemAxon
logS-4.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.91 m³·mol⁻¹ChemAxon
Polarizability18.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9919490  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11744786  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available