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Showing NP-Card for Avocadyne 2-acetate (NP0338195)

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Record Information
Version2.0
Created at2024-09-11 14:17:09 UTC
Updated at2024-09-11 14:17:09 UTC
NP-MRD IDNP0338195
Secondary Accession NumbersNone
Natural Product Identification
Common NameAvocadyne 2-acetate
Description Avocadyne 2-acetate was first documented in 2022 (PMID: 35840844). Based on a literature review very few articles have been published on Avocadyne 2-acetate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338195 (Avocadyne 2-acetate)


  Mrv2104 05262316492D          

 23 22  0  0  0  0            999 V2000
    8.7730   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  3  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  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
 17  2  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
Download

3D MOL for NP0338195 (Avocadyne 2-acetate)

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3D SDF for NP0338195 (Avocadyne 2-acetate)

  Mrv2104 05262316492D          

 23 22  0  0  0  0            999 V2000
    8.7730   -5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6335   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6309   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3454   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0599   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7743   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4888   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9177   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6322   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7756   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4901   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046   -6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9190   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0612   -5.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2046   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  3  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  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
 17  2  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338195

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(CO)CC(O)CCCCCCCCCCCC#C

> <INCHI_IDENTIFIER>
InChI=1/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)15-19(16-20)23-17(2)21/h1,18-20,22H,4-16H2,2H3

> <INCHI_KEY>
LQFANUWEWSJRJG-UHFFFAOYNA-N

> <FORMULA>
C19H34O4

> <MOLECULAR_WEIGHT>
326.477

> <EXACT_MASS>
326.245709575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.171087939179145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-dihydroxyheptadec-16-yn-2-yl acetate

> <JCHEM_LOGP>
3.6842690976666654

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.29251366077687

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.534980900808788

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7234304138092282

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
92.54839999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dihydroxyheptadec-16-yn-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338195 (Avocadyne 2-acetate)
Download
PDB for NP0338195 (Avocadyne 2-acetate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      16.376 -10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.383  -8.566   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.710  -9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.044  -8.566   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.377  -9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.711  -8.566   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.045  -9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.378  -8.566   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.712  -9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.046  -8.566   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.379  -9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.713  -8.566   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.047  -9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.381  -8.566   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.048  -8.566   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.382 -10.876   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.049  -9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      33.714  -9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.382  -9.336   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      37.715 -11.646   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      39.049 -10.876   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      33.714 -10.876   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      37.715  -8.566   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   17                                                            
CONECT    3    1    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                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   18                                                       
CONECT   15   18   19                                                       
CONECT   16   19   20                                                       
CONECT   17    2   21   23                                                  
CONECT   18   14   15   22                                                  
CONECT   19   15   16   23                                                  
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   17   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

Download
3D PDB for NP0338195 (Avocadyne 2-acetate)
Download
SMILES for NP0338195 (Avocadyne 2-acetate)
CC(=O)OC(CO)CC(O)CCCCCCCCCCCC#C
Download
INCHI for NP0338195 (Avocadyne 2-acetate)
InChI=1/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)15-19(16-20)23-17(2)21/h1,18-20,22H,4-16H2,2H3
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View in JSmol
Synonyms
ValueSource
Avocadyne 2-acetic acidGenerator
Chemical FormulaC19H34O4
Average Mass326.4770 Da
Monoisotopic Mass326.24571 Da
IUPAC Name1,4-dihydroxyheptadec-16-yn-2-yl acetate
Traditional Name1,4-dihydroxyheptadec-16-yn-2-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC(CO)CC(O)CCCCCCCCCCCC#C
InChI Identifier
InChI=1/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)15-19(16-20)23-17(2)21/h1,18-20,22H,4-16H2,2H3
InChI KeyLQFANUWEWSJRJG-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP3.68ChemAxon
pKa (Strongest Acidic)14.53ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity92.55 m³·mol⁻¹ChemAxon
Polarizability40.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Kamble A, Naik S, Talathi M, Jadhav D, Pingale S, Kaul-Ghanekar R: Cervicovaginal microbiota isolated from healthy women exhibit probiotic properties and antimicrobial activity against pathogens isolated from cervical cancer patients. Arch Microbiol. 2022 Jul 16;204(8):491. doi: 10.1007/s00203-022-03103-5. [PubMed:35840844  ]