NP-MRD: Showing NP-Card for Cis-2-octen-1-ol (NP0021425)

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Record Information

Version

2.0

Created at

2021-01-06 06:40:28 UTC

Updated at

2021-07-15 17:36:19 UTC

NP-MRD ID

NP0021425

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cis-2-octen-1-ol

Provided By

NPAtlas

Description

(E)-2-Octen-1-ol, also known as (e)-oct-2-en-1-ol or fema 3887, belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, (e)-2-octen-1-ol is considered to be a fatty alcohol. Cis-2-octen-1-ol is found in Aspergillus flavus and Laminaria japonica . Cis-2-octen-1-ol was first documented in 1972 (PMID: 4629700). Based on a literature review a small amount of articles have been published on (E)-2-Octen-1-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242105153D          

 25 24  0  0  0  0            999 V2000
    2.9385    1.5513   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.1126   -0.0909 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9797    0.0289    0.0641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6392   -1.4068    0.2940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8598   -1.6030    0.4625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5130   -1.1405   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -0.1697   -0.8335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    0.5818    0.3563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5150    1.9295    0.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    1.6323   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422    2.2110   -0.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.8945    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979   -0.2340    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202   -0.5635   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    0.5084   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    0.5950    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -1.7095    1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   -2.0247   -0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -2.7234    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385   -1.1583    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -1.6298   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    0.0827   -1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492    0.4796    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002    0.2959    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    2.4598    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021425

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6-

> <INCHI_KEY>
AYQPVPFZWIQERS-SREVYHEPSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.26052921263767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-oct-2-en-1-ol

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.3775824093333333

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.081474081720494

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3257632366554546

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
41.50149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-oct-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       2.938   1.551  -0.331  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.499   0.113  -0.091  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.980   0.029   0.064  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.639  -1.407   0.294  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.860  -1.603   0.463  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.513  -1.141  -0.763  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.400  -0.170  -0.834  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.845   0.582   0.356  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.515   1.930   0.121  0.00  0.00           O+0
HETATM   10  H   UNK     0       3.518   1.632  -1.297  0.00  0.00           H+0
HETATM   11  H   UNK     0       2.042   2.211  -0.355  0.00  0.00           H+0
HETATM   12  H   UNK     0       3.638   1.895   0.459  0.00  0.00           H+0
HETATM   13  H   UNK     0       2.998  -0.234   0.837  0.00  0.00           H+0
HETATM   14  H   UNK     0       2.820  -0.564  -0.909  0.00  0.00           H+0
HETATM   15  H   UNK     0       0.467   0.508  -0.767  0.00  0.00           H+0
HETATM   16  H   UNK     0       0.695   0.595   0.989  0.00  0.00           H+0
HETATM   17  H   UNK     0       1.100  -1.710   1.267  0.00  0.00           H+0
HETATM   18  H   UNK     0       1.047  -2.025  -0.512  0.00  0.00           H+0
HETATM   19  H   UNK     0      -0.984  -2.723   0.568  0.00  0.00           H+0
HETATM   20  H   UNK     0      -1.139  -1.158   1.403  0.00  0.00           H+0
HETATM   21  H   UNK     0      -1.264  -1.630  -1.748  0.00  0.00           H+0
HETATM   22  H   UNK     0      -2.822   0.083  -1.838  0.00  0.00           H+0
HETATM   23  H   UNK     0      -3.949   0.480   0.455  0.00  0.00           H+0
HETATM   24  H   UNK     0      -2.300   0.296   1.251  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.793   2.460   0.918  0.00  0.00           H+0
CONECT    1    2   10   11   12                                             
CONECT    2    1    3   13   14                                             
CONECT    3    2    4   15   16                                             
CONECT    4    3    5   17   18                                             
CONECT    5    4    6   19   20                                             
CONECT    6    5    7   21                                                  
CONECT    7    6    8   22                                                  
CONECT    8    7    9   23   24                                             
CONECT    9    8   25                                                       
CONECT   10    1                                                            
CONECT   11    1                                                            
CONECT   12    1                                                            
CONECT   13    2                                                            
CONECT   14    2                                                            
CONECT   15    3                                                            
CONECT   16    3                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19    5                                                            
CONECT   20    5                                                            
CONECT   21    6                                                            
CONECT   22    7                                                            
CONECT   23    8                                                            
CONECT   24    8                                                            
CONECT   25    9                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E)-2-Octen-1-ol	HMDB
(e)-2-Octenol	HMDB
(e)-Oct-2-en-1-ol	HMDB
(e)-Oct-2-enol	HMDB
2-(e)-Octen-1-ol	HMDB
FEMA 3887	HMDB
trans-1-Oct-2-enol	HMDB
trans-2-Octen-1-ol	HMDB
trans-2-Octenol	HMDB

Chemical Formula

C₈H₁₆O

Average Mass

128.2120 Da

Monoisotopic Mass

128.12012 Da

IUPAC Name

(2Z)-oct-2-en-1-ol

Traditional Name

(2Z)-oct-2-en-1-ol

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/CO

InChI Identifier

InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6-

InChI Key

AYQPVPFZWIQERS-SREVYHEPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus flavus	NPAtlas	4629700
Saccharina japonica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.89	ALOGPS
logP	2.38	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	16.08	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	41.5 m³·mol⁻¹	ChemAxon
Polarizability	16.26 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008349

HMDB ID

HMDB0031296

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB021757

KNApSAcK ID

C00055580

Chemspider ID

4517064

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5364959

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

rw1048181

References

General References

Kaminski E, Libbey LM, Stawicki S, Wasowicz E: Identification of the predominant volatile compounds produced by Aspergillus flavus. Appl Microbiol. 1972 Nov;24(5):721-6. [PubMed:4629700 ]

Showing NP-Card for Cis-2-octen-1-ol (NP0021425)

MOL for NP0021425 (Cis-2-octen-1-ol)

3D MOL for NP0021425 (Cis-2-octen-1-ol)

3D SDF for NP0021425 (Cis-2-octen-1-ol)

3D-SDF for NP0021425 (Cis-2-octen-1-ol)

PDB for NP0021425 (Cis-2-octen-1-ol)

3D PDB for NP0021425 (Cis-2-octen-1-ol)

SMILES for NP0021425 (Cis-2-octen-1-ol)

INCHI for NP0021425 (Cis-2-octen-1-ol)

Structure for NP0021425 (Cis-2-octen-1-ol)

3D Structure for NP0021425 (Cis-2-octen-1-ol)