NP-MRD: Showing NP-Card for Leucettamol B (NP0081362)

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Record Information

Version

1.0

Created at

2022-04-29 02:19:58 UTC

Updated at

2022-04-29 02:19:58 UTC

NP-MRD ID

NP0081362

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Leucettamol B

Description

(2R,3S,4Z,7S,8E,11Z,14Z,17Z,20Z,28S,29R)-2,29-diaminotriaconta-4,8,11,14,17,20-hexaene-3,7,28-triol belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Leucettamol B is found in Leucetta microraphis and Leucetta microrhaphis. It was first documented in 2022 (PMID: 35490355). Based on a literature review a significant number of articles have been published on (2R,3S,4Z,7S,8E,11Z,14Z,17Z,20Z,28S,29R)-2,29-diaminotriaconta-4,8,11,14,17,20-hexaene-3,7,28-triol (PMID: 35490354) (PMID: 35490353) (PMID: 35490352) (PMID: 35490351).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204192D          

 35 34  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292204192D          

 35 34  0  0  1  0            999 V2000
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    4.7927   -0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830    0.8704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4931    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0332    1.3381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 16 25  1  1  0  0  0
  1 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 31 35  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0081362

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](N)[C@@H](O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C\[C@@H](O)C\C=C/[C@H](O)[C@@H](C)N

> <INCHI_IDENTIFIER>
InChI=1S/C30H52N2O3/c1-26(31)29(34)24-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22-28(33)23-21-25-30(35)27(2)32/h3-4,7-10,13,15,19,21-22,25-30,33-35H,5-6,11-12,14,16-18,20,23-24,31-32H2,1-2H3/b4-3-,9-7-,10-8-,15-13-,22-19+,25-21-/t26-,27-,28-,29+,30+/m1/s1

> <INCHI_KEY>
CERUMKGEJQXNCI-VNTPILRTSA-N

> <FORMULA>
C30H52N2O3

> <MOLECULAR_WEIGHT>
488.757

> <EXACT_MASS>
488.397793542

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
59.53920755132691

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4Z,7S,8E,11Z,14Z,17Z,20Z,28S,29R)-2,29-diaminotriaconta-4,8,11,14,17,20-hexaene-3,7,28-triol

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
5.261436984333333

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.77604514879712

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.098906849301066

> <JCHEM_PKA_STRONGEST_BASIC>
10.110190976329015

> <JCHEM_POLAR_SURFACE_AREA>
112.73

> <JCHEM_REFRACTIVITY>
157.42430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4Z,7S,8E,11Z,14Z,17Z,20Z,28S,29R)-2,29-diaminotriaconta-4,8,11,14,17,20-hexaene-3,7,28-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       7.938   2.498   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.434   3.953   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.922   4.244   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.914   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.401   3.371   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.393   2.207   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.897   0.752   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.889  -0.413   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.377  -0.121   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.127   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.639   1.625   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.143   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.135   4.244   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.639   5.699   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.152   5.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.656   7.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.648   8.609   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.152  10.065   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.143  11.229   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.631  10.938   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.127   9.483   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.377  12.102   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.127  13.557   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.889  11.811   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -5.168   7.736   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.434  -0.121   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.946  -0.413   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.954   0.752   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.467   0.461   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.475   1.625   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.987   1.334   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      14.995   2.498   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      14.491  -0.121   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.971   3.080   0.000  0.00  0.00           O+0
CONECT    1    2   26                                                       
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                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   16                                                            
CONECT   26    1   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂N₂O₃

Average Mass

488.7570 Da

Monoisotopic Mass

488.39779 Da

IUPAC Name

(2R,3S,4Z,7S,8E,11Z,14Z,17Z,20Z,28S,29R)-2,29-diaminotriaconta-4,8,11,14,17,20-hexaene-3,7,28-triol

Traditional Name

(2R,3S,4Z,7S,8E,11Z,14Z,17Z,20Z,28S,29R)-2,29-diaminotriaconta-4,8,11,14,17,20-hexaene-3,7,28-triol

CAS Registry Number

Not Available

SMILES

C[C@@H](N)[C@@H](O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C\[C@@H](O)C\C=C/[C@H](O)[C@@H](C)N

InChI Identifier

InChI=1S/C30H52N2O3/c1-26(31)29(34)24-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22-28(33)23-21-25-30(35)27(2)32/h3-4,7-10,13,15,19,21-22,25-30,33-35H,5-6,11-12,14,16-18,20,23-24,31-32H2,1-2H3/b4-3-,9-7-,10-8-,15-13-,22-19+,25-21-/t26-,27-,28-,29+,30+/m1/s1

InChI Key

CERUMKGEJQXNCI-VNTPILRTSA-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
Leucetta microraphis	LOTUS Database	35616633
Leucetta microrhaphis	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-aminoalcohols

Alternative Parents

Substituents

Secondary alcohol
1,2-aminoalcohol
Polyol
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Primary aliphatic amine
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	5.48	ALOGPS
logP	5.26	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14.1	ChemAxon
pKa (Strongest Basic)	10.11	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	112.73 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	157.42 m³·mol⁻¹	ChemAxon
Polarizability	59.54 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

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

163103655

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Baumbusch J, Blakey EP, Carapellotti AM, Dohmen M, Fick DM, Kagan SH, Melendez-Torres GJ, Morgan BE, Munsterman E, Resnick B, Young HM: Nurses and the decade of healthy ageing: An unprecedented opportunity. Int J Older People Nurs. 2022 May;17(3):e12469. doi: 10.1111/opn.12469. [PubMed:35490355 ]
Hill NL, Bratlee-Whitaker E, Wion RK, Madrigal C, Bhargava S, Mogle J: Factors that influence the emotional impact of memory problems in older adults: A qualitative descriptive study. Int J Older People Nurs. 2022 May;17(3):e12439. doi: 10.1111/opn.12439. Epub 2021 Dec 8. [PubMed:35490354 ]
Polastri M, Loforte A, Swol J: "Racing team" or "orchestra" approach? Two different perspectives on providing care in emergency and critical settings. Artif Organs. 2022 May 1. doi: 10.1111/aor.14274. [PubMed:35490353 ]
Wei YF, Wang L, Xia ZY, Gou M, Sun ZY, Lv WF, Tang YQ: Microbial communities in crude oil phase and filter-graded aqueous phase from a Daqing oilfield after polymer flooding. J Appl Microbiol. 2022 May 1. doi: 10.1111/jam.15603. [PubMed:35490352 ]
Authors unspecified: CORRIGENDUM. Transbound Emerg Dis. 2022 May 1. doi: 10.1111/tbed.14572. [PubMed:35490351 ]

Showing NP-Card for Leucettamol B (NP0081362)

MOL for NP0081362 (Leucettamol B)

3D MOL for NP0081362 (Leucettamol B)

3D SDF for NP0081362 (Leucettamol B)

3D-SDF for NP0081362 (Leucettamol B)

PDB for NP0081362 (Leucettamol B)

3D PDB for NP0081362 (Leucettamol B)

SMILES for NP0081362 (Leucettamol B)

INCHI for NP0081362 (Leucettamol B)

Structure for NP0081362 (Leucettamol B)

3D Structure for NP0081362 (Leucettamol B)