NP-MRD: Showing NP-Card for 8'-apo-β-carotenol (NP0209259)

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Record Information

Version

2.0

Created at

2022-09-05 06:35:54 UTC

Updated at

2022-09-05 06:35:54 UTC

NP-MRD ID

NP0209259

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8'-apo-β-carotenol

Description

8'-Apo-beta-carotenol, also known as alpha-apo-8-carotenol, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, 8'-apo-beta-carotenol is considered to be an isoprenoid. 8'-apo-β-carotenol is found in Averrhoa carambola. 8'-apo-β-carotenol was first documented in 2020 (PMID: 32024181). Based on a literature review very few articles have been published on 8'-apo-beta-carotenol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052208352D          

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   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052208352D          

 31 31  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0209259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CO)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+

> <INCHI_KEY>
YKSARTKNUYWHKA-DOKBYWHISA-N

> <FORMULA>
C30H42O

> <MOLECULAR_WEIGHT>
418.665

> <EXACT_MASS>
418.323565972

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
54.7968140535681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-1-ol

> <JCHEM_LOGP>
7.289678409666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.75904463664036

> <JCHEM_PKA_STRONGEST_BASIC>
-2.029393875933504

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
147.76180000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8'-apo-β-carotenol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336  16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  17.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669  18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.669  20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.336  20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003  20.790   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -12.003  22.330   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    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                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26    3   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    2                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END

View in JSmol

Synonyms

Value	Source
8'-Apo-b-carotenol	Generator
8'-Apo-β-carotenol	Generator
alpha-Apo-8-carotenol	MeSH

Chemical Formula

C₃₀H₄₂O

Average Mass

418.6650 Da

Monoisotopic Mass

418.32357 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C(CO)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+

InChI Key

YKSARTKNUYWHKA-DOKBYWHISA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Averrhoa carambola	LOTUS Database	35616633

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
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

apo carotenoid triterpenoid (CHEBI:18092 )
C40 isoprenoids (tetraterpenes) (C06733 )
C40 isoprenoids (tetraterpenes) (LMPR01070298 )

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

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

4444472

KEGG Compound ID

C06733

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5280991

PDB ID

Not Available

ChEBI ID

18092

Good Scents ID

Not Available

References

General References

Linzembold I, Czett D, Boddi K, Kurtan T, Kiraly SB, Gulyas-Fekete G, Takatsy A, Lorand T, Deli J, Agocs A, Nagy V: Study on the Synthesis, Antioxidant Properties, and Self-Assembly of Carotenoid-Flavonoid Conjugates. Molecules. 2020 Feb 1;25(3). pii: molecules25030636. doi: 10.3390/molecules25030636. [PubMed:32024181 ]
LOTUS database [Link]

Showing NP-Card for 8'-apo-β-carotenol (NP0209259)

MOL for NP0209259 (8'-apo-β-carotenol)

3D MOL for NP0209259 (8'-apo-β-carotenol)

3D SDF for NP0209259 (8'-apo-β-carotenol)

3D-SDF for NP0209259 (8'-apo-β-carotenol)

PDB for NP0209259 (8'-apo-β-carotenol)

3D PDB for NP0209259 (8'-apo-β-carotenol)

SMILES for NP0209259 (8'-apo-β-carotenol)

INCHI for NP0209259 (8'-apo-β-carotenol)

Structure for NP0209259 (8'-apo-β-carotenol)

3D Structure for NP0209259 (8'-apo-β-carotenol)