NP-MRD: Showing NP-Card for 4-(hydroxymethyl)hexadec-15-ene-1,2,6-triol (NP0221312)

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Record Information

Version

2.0

Created at

2022-09-05 22:51:24 UTC

Updated at

2022-09-05 22:51:24 UTC

NP-MRD ID

NP0221312

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(hydroxymethyl)hexadec-15-ene-1,2,6-triol

Description

4-(Hydroxymethyl)hexadec-15-ene-1,2,6-triol 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. 4-(hydroxymethyl)hexadec-15-ene-1,2,6-triol is found in Sextonia rubra. Based on a literature review very few articles have been published on 4-(hydroxymethyl)hexadec-15-ene-1,2,6-triol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062200512D          

 21 20  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221312

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(O)CC(CO)CC(O)CCCCCCCCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-16(20)11-15(13-18)12-17(21)14-19/h2,15-21H,1,3-14H2

> <INCHI_KEY>
LRAFKVQWVKKBJQ-UHFFFAOYSA-N

> <FORMULA>
C17H34O4

> <MOLECULAR_WEIGHT>
302.455

> <EXACT_MASS>
302.245709575

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
37.396126367250986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(hydroxymethyl)hexadec-15-ene-1,2,6-triol

> <JCHEM_LOGP>
2.302830015333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.024648463956535

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.194129717382136

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5965030392815756

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
86.82229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymethyl)hexadec-15-ene-1,2,6-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      28.173  11.646   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.840  11.646   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      32.174  12.416   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      33.508  11.646   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₃₄O₄

Average Mass

302.4550 Da

Monoisotopic Mass

302.24571 Da

IUPAC Name

4-(hydroxymethyl)hexadec-15-ene-1,2,6-triol

Traditional Name

4-(hydroxymethyl)hexadec-15-ene-1,2,6-triol

CAS Registry Number

Not Available

SMILES

OCC(O)CC(CO)CC(O)CCCCCCCCC=C

InChI Identifier

InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-16(20)11-15(13-18)12-17(21)14-19/h2,15-21H,1,3-14H2

InChI Key

LRAFKVQWVKKBJQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sextonia rubra	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
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
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	2.3	ChemAxon
pKa (Strongest Acidic)	14.19	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	86.82 m³·mol⁻¹	ChemAxon
Polarizability	37.4 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

163079248

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(hydroxymethyl)hexadec-15-ene-1,2,6-triol (NP0221312)

MOL for NP0221312 (4-(hydroxymethyl)hexadec-15-ene-1,2,6-triol)

3D MOL for NP0221312 (4-(hydroxymethyl)hexadec-15-ene-1,2,6-triol)

3D SDF for NP0221312 (4-(hydroxymethyl)hexadec-15-ene-1,2,6-triol)

3D-SDF for NP0221312 (4-(hydroxymethyl)hexadec-15-ene-1,2,6-triol)

PDB for NP0221312 (4-(hydroxymethyl)hexadec-15-ene-1,2,6-triol)

3D PDB for NP0221312 (4-(hydroxymethyl)hexadec-15-ene-1,2,6-triol)

SMILES for NP0221312 (4-(hydroxymethyl)hexadec-15-ene-1,2,6-triol)

INCHI for NP0221312 (4-(hydroxymethyl)hexadec-15-ene-1,2,6-triol)

Structure for NP0221312 (4-(hydroxymethyl)hexadec-15-ene-1,2,6-triol)

3D Structure for NP0221312 (4-(hydroxymethyl)hexadec-15-ene-1,2,6-triol)