NP-MRD: Showing NP-Card for 3-Octanol (NP0021424)

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Record Information

Version

2.0

Created at

2021-01-06 06:40:26 UTC

Updated at

2021-07-15 17:36:19 UTC

NP-MRD ID

NP0021424

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Octanol

Provided By

NPAtlas

Description

3-Octanol is found in Acca sellowiana, Agastache rugosa, Agastache rugosus, Aspergillus flavus, Boletus edulis , Botrytis cinerea, Calamintha nepeta , Capillipedium parviflorum, Acca sellowiana, Mentha rotundifolia, Mentha spp, Mentha spp. , Monarda fistulosa, Myrmica rubra, Schizonepeta temuifolia, Solanum lycopersicum and Vaccinium macrocarpon. 3-Octanol was first documented in 1972 (PMID: 4629700). Based on a literature review very few articles have been published on Octan-3r-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105153D          

 27 26  0  0  0  0            999 V2000
    4.2731    0.1554   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    0.6281   -0.2201 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9041   -0.3814    0.4278 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4988    0.1720    0.3144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4936   -0.7592    0.9290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8863   -0.2051    0.8246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7702   -1.1120    1.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -0.0483   -0.6007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7118    0.5079   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371    0.4491    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.9320   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    0.6614   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    1.5697    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    0.8035   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953   -0.6246    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -1.3007   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4474    1.1920    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    0.2497   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -1.7253    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -0.8829    2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121    0.7327    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952   -0.7920    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715   -1.0242   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342    0.7201   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -0.3229   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8620    1.1464   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078    1.1226    0.2636 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  1  0  0  0  0
  6  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  1  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
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
M  END


  Mrv1652306242105153D          

 27 26  0  0  0  0            999 V2000
    4.2731    0.1554   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    0.6281   -0.2201 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9041   -0.3814    0.4278 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4988    0.1720    0.3144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4936   -0.7592    0.9290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8863   -0.2051    0.8246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7702   -1.1120    1.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -0.0483   -0.6007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7118    0.5079   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371    0.4491    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.9320   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    0.6614   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    1.5697    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    0.8035   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953   -0.6246    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -1.3007   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4474    1.1920    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    0.2497   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -1.7253    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -0.8829    2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121    0.7327    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952   -0.7920    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715   -1.0242   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342    0.7201   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -0.3229   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8620    1.1464   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078    1.1226    0.2636 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  1  0  0  0  0
  6  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  1  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
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021424

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3/t8-/m1/s1

> <INCHI_KEY>
NMRPBPVERJPACX-MRVPVSSYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.231

> <EXACT_MASS>
130.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.093680712098948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-octan-3-ol

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.633556695666667

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.251219599164255

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3767165473255547

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.2797

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-octan-3-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       4.273   0.155  -0.153  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.834   0.628  -0.220  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.904  -0.381   0.428  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.499   0.172   0.314  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.494  -0.759   0.929  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.886  -0.205   0.825  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.770  -1.112   1.415  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.299  -0.048  -0.601  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.712   0.508  -0.646  0.00  0.00           C+0
HETATM   10  H   UNK     0       4.737   0.449   0.805  0.00  0.00           H+0
HETATM   11  H   UNK     0       4.361  -0.932  -0.309  0.00  0.00           H+0
HETATM   12  H   UNK     0       4.853   0.661  -0.961  0.00  0.00           H+0
HETATM   13  H   UNK     0       2.718   1.570   0.361  0.00  0.00           H+0
HETATM   14  H   UNK     0       2.499   0.804  -1.251  0.00  0.00           H+0
HETATM   15  H   UNK     0       2.195  -0.625   1.456  0.00  0.00           H+0
HETATM   16  H   UNK     0       1.946  -1.301  -0.177  0.00  0.00           H+0
HETATM   17  H   UNK     0       0.447   1.192   0.725  0.00  0.00           H+0
HETATM   18  H   UNK     0       0.296   0.250  -0.786  0.00  0.00           H+0
HETATM   19  H   UNK     0      -0.467  -1.725   0.391  0.00  0.00           H+0
HETATM   20  H   UNK     0      -0.206  -0.883   2.005  0.00  0.00           H+0
HETATM   21  H   UNK     0      -1.912   0.733   1.402  0.00  0.00           H+0
HETATM   22  H   UNK     0      -3.695  -0.792   1.331  0.00  0.00           H+0
HETATM   23  H   UNK     0      -2.272  -1.024  -1.118  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.634   0.720  -1.079  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.446  -0.323  -0.663  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.862   1.146  -1.538  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.908   1.123   0.264  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    8   21                                             
CONECT    7    6   22                                                       
CONECT    8    6    9   23   24                                             
CONECT    9    8   25   26   27                                             
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                                                            
CONECT   26    9                                                            
CONECT   27    9                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₈H₁₈O

Average Mass

130.2310 Da

Monoisotopic Mass

130.13577 Da

IUPAC Name

(3R)-octan-3-ol

Traditional Name

(3R)-octan-3-ol

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)CC

InChI Identifier

InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3/t8-/m1/s1

InChI Key

NMRPBPVERJPACX-MRVPVSSYSA-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
Acca sellowiana	LOTUS Database	35616633
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Agastache rugosa	LOTUS Database	35616633
Agastache rugosus	Plant	KNApSAcK
Aspergillus flavus	NPAtlas	4629700
Boletus edulis	Fungi	KNApSAcK
Botrytis cinerea	LOTUS Database	35616633
Calamintha nepeta	Plant	KNApSAcK
Cannabis sativa	CannabisDB	Not Available
Capillipedium parviflorum	Plant	KNApSAcK
Carica papaya L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Cucumis sativus L.	FooDB	Ancheng Zhou and Roger F. McFeeters. Volatile Compounds in Cucumbers Fermented in Low-Salt Condit...
Eruca vesicaria subsp. Sativa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Feijoa sellowiana	Plant	KNApSAcK
Glycine max	FooDB	10995351
Hyssopus officinalis L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Melissa officinalis L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Mentha aquatica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Mentha arvensis	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Mentha rotundifolia	LOTUS Database	35616633
Mentha spicata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Mentha spp	Plant	KNApSAcK
Mentha spp.	Plant	KNApSAcK
Mentha x piperita	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Monarda fistulosa	LOTUS Database	35616633
Myrmica rubra	LOTUS Database	35616633
Origanum vulgare	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Pleurotus ostreatus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Salvia rosmarinus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Satureja hortensis L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Schizonepeta temuifolia	Plant	KNApSAcK
Solanum lycopersicum	Plant	KNApSAcK
Vaccinium macrocarpon	LOTUS Database	35616633
Vigna radiata	FooDB	10995351

Chemical Taxonomy

Classification

Not classified

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	2.84	ALOGPS
logP	2.63	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	18.25	ChemAxon
pKa (Strongest Basic)	-1.4	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	40.28 m³·mol⁻¹	ChemAxon
Polarizability	17.09 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

NPA002709

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

393325

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

445789

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

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 3-Octanol (NP0021424)

MOL for NP0021424 (3-Octanol)

3D MOL for NP0021424 (3-Octanol)

3D SDF for NP0021424 (3-Octanol)

3D-SDF for NP0021424 (3-Octanol)

PDB for NP0021424 (3-Octanol)

3D PDB for NP0021424 (3-Octanol)

SMILES for NP0021424 (3-Octanol)

INCHI for NP0021424 (3-Octanol)

Structure for NP0021424 (3-Octanol)

3D Structure for NP0021424 (3-Octanol)