NP-MRD: Showing NP-Card for (27e,29r)-29-hydroxyhentriaconta-4,17,20,27-tetraen-2,30-diynoic acid (NP0226327)

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Record Information

Version

2.0

Created at

2022-09-06 05:19:38 UTC

Updated at

2022-09-06 05:19:38 UTC

NP-MRD ID

NP0226327

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(27e,29r)-29-hydroxyhentriaconta-4,17,20,27-tetraen-2,30-diynoic acid

Description

(27E,29R)-29-hydroxyhentriaconta-4,17,20,27-tetraen-2,30-diynoic acid belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review very few articles have been published on (27E,29R)-29-hydroxyhentriaconta-4,17,20,27-tetraen-2,30-diynoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062207192D          

 34 33  0  0  1  0            999 V2000
   -0.9572    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    2.7474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6717    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  3  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END


  Mrv1652309062207192D          

 34 33  0  0  1  0            999 V2000
   -0.9572    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    2.7474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6717    2.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    5.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  3  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0226327

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H](\C=C\CCCCCC=CCC=CCCCCCCCCCCCC=CC#CC(O)=O)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O3/c1-2-30(32)28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)34/h1,6,8,12,14,23,25-26,28,30,32H,3-5,7,9-11,13,15-22,24H2,(H,33,34)/b8-6?,14-12?,25-23?,28-26+/t30-/m0/s1

> <INCHI_KEY>
MEFLVKKDPXTSHP-AROTZOCASA-N

> <FORMULA>
C31H46O3

> <MOLECULAR_WEIGHT>
466.706

> <EXACT_MASS>
466.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.21577094187057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(27E,29R)-29-hydroxyhentriaconta-4,17,20,27-tetraen-2,30-diynoic acid

> <JCHEM_LOGP>
9.692008784

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.255089301201146

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.243920048925805

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1246239396564697

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
149.80130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(27E,29R)-29-hydroxyhentriaconta-4,17,20,27-tetraen-2,30-diynoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.787   8.208   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.787   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.787   5.128   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.120   4.358   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.453   4.358   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.453   2.818   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.881   2.048   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.214   2.818   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.548   2.048   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.882   2.818   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.215   2.048   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.549   2.818   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.883   2.048   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.216   2.818   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.216   4.358   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.550   5.128   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.222   8.208   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.555   8.978   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      32.889   8.208   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      31.555  10.518   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

View in JSmol

Synonyms

Value	Source
(27E,29R)-29-Hydroxyhentriaconta-4,17,20,27-tetraen-2,30-diynoate	Generator

Chemical Formula

C₃₁H₄₆O₃

Average Mass

466.7060 Da

Monoisotopic Mass

466.34470 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@H](\C=C\CCCCCC=CCC=CCCCCCCCCCCCC=CC#CC(O)=O)C#C

InChI Identifier

InChI=1S/C31H46O3/c1-2-30(32)28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)34/h1,6,8,12,14,23,25-26,28,30,32H,3-5,7,9-11,13,15-22,24H2,(H,33,34)/b8-6?,14-12?,25-23?,28-26+/t30-/m0/s1

InChI Key

MEFLVKKDPXTSHP-AROTZOCASA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Secondary alcohol
Acetylide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

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

162878135

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (27e,29r)-29-hydroxyhentriaconta-4,17,20,27-tetraen-2,30-diynoic acid (NP0226327)

MOL for NP0226327 ((27e,29r)-29-hydroxyhentriaconta-4,17,20,27-tetraen-2,30-diynoic acid)

3D MOL for NP0226327 ((27e,29r)-29-hydroxyhentriaconta-4,17,20,27-tetraen-2,30-diynoic acid)

3D SDF for NP0226327 ((27e,29r)-29-hydroxyhentriaconta-4,17,20,27-tetraen-2,30-diynoic acid)

3D-SDF for NP0226327 ((27e,29r)-29-hydroxyhentriaconta-4,17,20,27-tetraen-2,30-diynoic acid)

PDB for NP0226327 ((27e,29r)-29-hydroxyhentriaconta-4,17,20,27-tetraen-2,30-diynoic acid)

3D PDB for NP0226327 ((27e,29r)-29-hydroxyhentriaconta-4,17,20,27-tetraen-2,30-diynoic acid)

SMILES for NP0226327 ((27e,29r)-29-hydroxyhentriaconta-4,17,20,27-tetraen-2,30-diynoic acid)

INCHI for NP0226327 ((27e,29r)-29-hydroxyhentriaconta-4,17,20,27-tetraen-2,30-diynoic acid)

Structure for NP0226327 ((27e,29r)-29-hydroxyhentriaconta-4,17,20,27-tetraen-2,30-diynoic acid)

3D Structure for NP0226327 ((27e,29r)-29-hydroxyhentriaconta-4,17,20,27-tetraen-2,30-diynoic acid)