NP-MRD: Showing NP-Card for 1,2-Dihydro-1-methoxy-4-oxo-8'-apo-psi,psi-carotenal (NP0065866)

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Record Information

Version

2.0

Created at

2022-04-28 10:03:50 UTC

Updated at

2022-04-28 10:03:50 UTC

NP-MRD ID

NP0065866

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2-Dihydro-1-methoxy-4-oxo-8'-apo-psi,psi-carotenal

Description

Thiothece-460 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 1,2-Dihydro-1-methoxy-4-oxo-8'-apo-psi,psi-carotenal is found in Thiocystis gelatinosa 2611. Based on a literature review very few articles have been published on Thiothece-460.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212032D          

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M  END

     RDKit          3D

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M  END
> <DATABASE_ID>
NP0065866

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H42O3/c1-25(14-9-10-15-26(2)18-12-20-28(4)24-32)16-11-17-27(3)19-13-21-29(5)30(33)22-23-31(6,7)34-8/h9-21,24H,22-23H2,1-8H3/b10-9+,16-11+,18-12+,19-13+,25-14+,26-15+,27-17+,28-20+,29-21+

> <INCHI_KEY>
YBVHJCLVFBRGGU-HNGFKUQUSA-N

> <FORMULA>
C31H42O3

> <MOLECULAR_WEIGHT>
462.674

> <EXACT_MASS>
462.313395212

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
58.313760049036446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-23-methoxy-2,6,11,15,19,23-hexamethyl-20-oxotetracosa-2,4,6,8,10,12,14,16,18-nonaenal

> <ALOGPS_LOGP>
7.04

> <JCHEM_LOGP>
6.917709211333331

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.977240467105958

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7839069759121977

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
156.3065

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-23-methoxy-2,6,11,15,19,23-hexamethyl-20-oxotetracosa-2,4,6,8,10,12,14,16,18-nonaenal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.790   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      22.330  12.003   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.170   6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.620  -1.127   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.160  -2.667   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.620  -4.207   0.000  0.00  0.00           C+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   12                                                            
CONECT   21    7                                                            
CONECT   22    3                                                            
CONECT   23    1   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   34                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   30                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₂O₃

Average Mass

462.6740 Da

Monoisotopic Mass

462.31340 Da

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-23-methoxy-2,6,11,15,19,23-hexamethyl-20-oxotetracosa-2,4,6,8,10,12,14,16,18-nonaenal

Traditional Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-23-methoxy-2,6,11,15,19,23-hexamethyl-20-oxotetracosa-2,4,6,8,10,12,14,16,18-nonaenal

CAS Registry Number

Not Available

SMILES

COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C=O

InChI Identifier

InChI=1S/C31H42O3/c1-25(14-9-10-15-26(2)18-12-20-28(4)24-32)16-11-17-27(3)19-13-21-29(5)30(33)22-23-31(6,7)34-8/h9-21,24H,22-23H2,1-8H3/b10-9+,16-11+,18-12+,19-13+,25-14+,26-15+,27-17+,28-20+,29-21+

InChI Key

YBVHJCLVFBRGGU-HNGFKUQUSA-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
Thiocystis gelatinosa 2611	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty aldehyde
Alpha-branched alpha,beta-unsaturated-ketone
Fatty acyl
Acryloyl-group
Alpha,beta-unsaturated aldehyde
Enal
Enone
Alpha,beta-unsaturated ketone
Ketone
Ether
Dialkyl ether
Organic oxygen compound
Aldehyde
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	7.04	ALOGPS
logP	6.92	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	18.98	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	156.31 m³·mol⁻¹	ChemAxon
Polarizability	58.31 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

C00023121

Chemspider ID

59700441

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87442981

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1,2-Dihydro-1-methoxy-4-oxo-8'-apo-psi,psi-carotenal (NP0065866)

MOL for NP0065866 (1,2-Dihydro-1-methoxy-4-oxo-8'-apo-psi,psi-carotenal)

3D MOL for NP0065866 (1,2-Dihydro-1-methoxy-4-oxo-8'-apo-psi,psi-carotenal)

3D SDF for NP0065866 (1,2-Dihydro-1-methoxy-4-oxo-8'-apo-psi,psi-carotenal)

3D-SDF for NP0065866 (1,2-Dihydro-1-methoxy-4-oxo-8'-apo-psi,psi-carotenal)

PDB for NP0065866 (1,2-Dihydro-1-methoxy-4-oxo-8'-apo-psi,psi-carotenal)

3D PDB for NP0065866 (1,2-Dihydro-1-methoxy-4-oxo-8'-apo-psi,psi-carotenal)

SMILES for NP0065866 (1,2-Dihydro-1-methoxy-4-oxo-8'-apo-psi,psi-carotenal)

INCHI for NP0065866 (1,2-Dihydro-1-methoxy-4-oxo-8'-apo-psi,psi-carotenal)

Structure for NP0065866 (1,2-Dihydro-1-methoxy-4-oxo-8'-apo-psi,psi-carotenal)

3D Structure for NP0065866 (1,2-Dihydro-1-methoxy-4-oxo-8'-apo-psi,psi-carotenal)