NP-MRD: Showing NP-Card for henicosane-6,8-diol (NP0156726)

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Record Information

Version

2.0

Created at

2022-09-02 13:58:36 UTC

Updated at

2022-09-02 13:58:36 UTC

NP-MRD ID

NP0156726

Secondary Accession Numbers

None

Natural Product Identification

Common Name

henicosane-6,8-diol

Description

Erythro-6,8-Heneicosanediol, also known as erythro-form, belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Erythro-6,8-Heneicosanediol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, erythro-6,8-Heneicosanediol has been detected, but not quantified in, fats and oils and herbs and spices. henicosane-6,8-diol is found in Carthamus tinctorius. This could make erythro-6,8-heneicosanediol a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 67 66  0  0  0  0  0  0  0  0999 V2000
    7.2551   -2.7592    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7694   -1.5370    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425   -0.3611    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4683   -0.6973    1.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339    0.4395    1.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527    0.7163   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    1.8819   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3630    2.2017   -1.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    1.0494   -2.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    0.5977   -2.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752    1.7115   -2.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    1.2571   -2.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    0.8040   -0.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    0.3805   -0.3064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7786   -0.6541   -1.1181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568    0.0273    1.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -0.3893    1.3123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2950   -0.7320    2.6101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9742    0.6418    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3866    0.1931    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6407   -1.0872    0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0833   -1.5493    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3951   -1.7945    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166   -3.2002   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8538   -3.5224    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4562   -2.5457   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7944   -1.2440    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8414   -1.7622    2.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945   -0.2998   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292    0.5790    1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5579   -0.7931    2.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0871   -1.6418    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    1.3513    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    0.2408    1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -0.1802   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133    1.0729   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    1.5679   -0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    2.7771   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789    3.1082   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047    2.4269   -2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    0.2260   -2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    1.3865   -3.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5425    0.1615   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -0.2141   -3.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    2.5996   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    1.9784   -3.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194    2.0736   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1649    0.3757   -2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    1.6352    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333   -0.0229   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712    1.2751   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4074   -1.4974   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -0.8833    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770    0.8529    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -1.3182    0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198   -1.6642    2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9009    0.7765   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595    1.6303    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0556    0.9586    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5949    0.0818    2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9414   -1.8650    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4800   -0.9645   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7377   -0.7388    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2149   -2.4614   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5897   -2.4255    2.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4136   -0.8207    2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3895   -2.2839    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 12 47  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  6
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  6
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
M  END


  Mrv0541 05061312222D          

 23 22  0  0  0  0            999 V2000
   -8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2921    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  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  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156726

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(O)CC(O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C21H44O2/c1-3-5-7-8-9-10-11-12-13-14-16-18-21(23)19-20(22)17-15-6-4-2/h20-23H,3-19H2,1-2H3

> <INCHI_KEY>
OGWWHCZGFKSJBF-UHFFFAOYSA-N

> <FORMULA>
C21H44O2

> <MOLECULAR_WEIGHT>
328.5729

> <EXACT_MASS>
328.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.91079192430596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
henicosane-6,8-diol

> <ALOGPS_LOGP>
7.68

> <JCHEM_LOGP>
6.953436807666668

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.580027470301903

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221442789168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720832777780089

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
101.71859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
henicosane-6,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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     -15.194   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.480   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.860   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.146   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.526   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.813   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.193   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.859   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.525   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.192   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.858   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.524   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.191   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.857   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.479   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.523   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.145   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.811   8.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.478   8.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.812   8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.144   8.002   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.812   6.462   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.144   6.462   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   15                                                       
CONECT    7    5    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   16                                                       
CONECT   15    6   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   20                                                       
CONECT   18   16   21                                                       
CONECT   19   20   21                                                       
CONECT   20   17   19   22                                                  
CONECT   21   18   19   23                                                  
CONECT   22   20                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

View in JSmol

Synonyms

Value	Source
6,8-Heneicosanediol	HMDB
Erythro-form	HMDB

Chemical Formula

C₂₁H₄₄O₂

Average Mass

328.5729 Da

Monoisotopic Mass

328.33413 Da

IUPAC Name

henicosane-6,8-diol

Traditional Name

henicosane-6,8-diol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(O)CC(O)CCCCC

InChI Identifier

InChI=1S/C21H44O2/c1-3-5-7-8-9-10-11-12-13-14-16-18-21(23)19-20(22)17-15-6-4-2/h20-23H,3-19H2,1-2H3

InChI Key

OGWWHCZGFKSJBF-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Carthamus tinctorius	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

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	7.68	ALOGPS
logP	6.95	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	101.72 m³·mol⁻¹	ChemAxon
Polarizability	44.91 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0041077

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020952

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85152479

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for henicosane-6,8-diol (NP0156726)

MOL for NP0156726 (henicosane-6,8-diol)

3D MOL for NP0156726 (henicosane-6,8-diol)

3D SDF for NP0156726 (henicosane-6,8-diol)

3D-SDF for NP0156726 (henicosane-6,8-diol)

PDB for NP0156726 (henicosane-6,8-diol)

3D PDB for NP0156726 (henicosane-6,8-diol)

SMILES for NP0156726 (henicosane-6,8-diol)

INCHI for NP0156726 (henicosane-6,8-diol)

Structure for NP0156726 (henicosane-6,8-diol)

3D Structure for NP0156726 (henicosane-6,8-diol)