NP-MRD: Showing NP-Card for Albusamide D (NP0333722)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-08-12 04:10:28 UTC

Updated at

2024-09-23 16:35:10 UTC

NP-MRD ID

NP0333722

Natural Product DOI

https://doi.org/10.57994/3201

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Albusamide D

Description

It was first documented in 2024 (PMID: 39313757). Based on a literature review a significant number of articles have been published on Albusamide D (PMID: 39313752) (PMID: 39313736) (PMID: 39313701) (PMID: 39313610).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04262306432D          

 18 17  0  0  1  0            999 V2000
    5.9961    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
    7.4250    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5697    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    5.5243    0.0000 O   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
  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
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)NCCCCCCCCC[C@@H](O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C14H29NO3/c1-13(17)15-11-8-6-4-2-3-5-7-9-14(18)10-12-16/h14,16,18H,2-12H2,1H3,(H,15,17)/t14-/m1/s1

> <INCHI_KEY>
VVIWSHNWHDQNFK-CQSZACIVSA-N

> <FORMULA>
C14H29NO3

> <MOLECULAR_WEIGHT>
259.39

> <EXACT_MASS>
259.214743798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.47206869624077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(10R)-10,12-dihydroxydodecyl]acetamide

> <JCHEM_LOGP>
1.1776449226666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.93761394466758

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.089660798452442

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4160303415415938

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
73.59879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(10R)-10,12-dihydroxydodecyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-23         0                                  
HETATM    1  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      13.860   8.002   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      27.197   6.462   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      31.198   8.772   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.526  10.312   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
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                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    2                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₉NO₃

Average Mass

259.3900 Da

Monoisotopic Mass

259.21474 Da

IUPAC Name

N-[(10R)-10,12-dihydroxydodecyl]acetamide

Traditional Name

N-[(10R)-10,12-dihydroxydodecyl]acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NCCCCCCCCC[C@@H](O)CCO

InChI Identifier

InChI=1S/C14H29NO3/c1-13(17)15-11-8-6-4-2-3-5-7-9-14(18)10-12-16/h14,16,18H,2-12H2,1H3,(H,15,17)/t14-/m1/s1

InChI Key

VVIWSHNWHDQNFK-CQSZACIVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	sy643@kiost.ac.kr	Korea Institute of Ocean Science and Technology	Jung	2024-08-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	sy643@kiost.ac.kr	Korea Institute of Ocean Science and Technology	Jung	2024-08-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	sy643@kiost.ac.kr	Korea Institute of Ocean Science and Technology	Jung	2024-08-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	sy643@kiost.ac.kr	Korea Institute of Ocean Science and Technology	Jung	2024-08-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	sy643@kiost.ac.kr	Korea Institute of Ocean Science and Technology	Jung	2024-08-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	sy643@kiost.ac.kr	Korea Institute of Ocean Science and Technology	Jung	2024-08-12	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.31470692, CD₃OD, simulated)	sy643@kiost.ac.kr	Korea Institute of Ocean Science and Technology	Jung	2024-08-12	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Albus		Not Available

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	1.18	ChemAxon
pKa (Strongest Acidic)	15.09	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	73.6 m³·mol⁻¹	ChemAxon
Polarizability	32.47 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lu H, Yin H, Harmer J, Xiao M, You J, Chen P, Lin T, Du A, Wang Z, Wang L: p-Block Metal Based Single-Atom Catalysts Surpass Transition-Metal Counterparts in Photocatalytic H2O2 Production. Angew Chem Int Ed Engl. 2024 Sep 23:e202413769. doi: 10.1002/anie.202413769. [PubMed:39313757 ]
Kaltsounis G, Boulomiti E, Papadopoulou D, Stoimenis D, Girtovitis F, Hasapopoulou-Matamis E: Frequency of human platelet antigens (HPA) in the Greek population as deduced from the first registry of HPA-typed blood donors. Vox Sang. 2024 Sep 23. doi: 10.1111/vox.13739. [PubMed:39313752 ]
Abulateefeh SR, Abuhamdan RM, Saed H, Alsalem M, Shnewer K: In vitro and in vivo evaluation of in situ forming polyester implants for the extended release of carvedilol. Drug Deliv Transl Res. 2024 Sep 23. doi: 10.1007/s13346-024-01706-7. [PubMed:39313736 ]
Ribeiro FCP, de Oliveira NV, Coral GR, de Assis Cesar AR, Goncalves MWA, Egal ESA, Pereira KF: Correction to: Efficacy of N-Methyl-D-Aspartate (NMDA) Receptor Antagonists in Treating Traumatic Brain Injury-Induced Brain Edema: A Systematic Review and Meta-analysis of Animal Studies. Neurocrit Care. 2024 Sep 23. doi: 10.1007/s12028-024-02118-8. [PubMed:39313701 ]
Afroz S, Raghutla C: Do various financial resources ensure renewable energy production and environmental protection in OECD countries: modelling for insight. Environ Sci Pollut Res Int. 2024 Sep 24. doi: 10.1007/s11356-024-34995-z. [PubMed:39313610 ]

Showing NP-Card for Albusamide D (NP0333722)

MOL for NP0333722 (Albusamide D)

3D MOL for NP0333722 (Albusamide D)

3D SDF for NP0333722 (Albusamide D)

3D-SDF for NP0333722 (Albusamide D)

PDB for NP0333722 (Albusamide D)

3D PDB for NP0333722 (Albusamide D)

SMILES for NP0333722 (Albusamide D)

INCHI for NP0333722 (Albusamide D)

Structure for NP0333722 (Albusamide D)

3D Structure for NP0333722 (Albusamide D)