NP-MRD: Showing NP-Card for (26e,43e)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid (NP0245735)

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Record Information

Version

2.0

Created at

2022-09-07 06:55:42 UTC

Updated at

2022-09-07 06:55:43 UTC

NP-MRD ID

NP0245735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(26e,43e)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid

Description

Haliclonyne 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. Thus, haliclonyne is considered to be a fatty acid. (26e,43e)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid was first documented in 2000 (PMID: 10785431). Based on a literature review very few articles have been published on Haliclonyne.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072208552D          

 58 57  0  0  0  0            999 V2000
    7.3737    5.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448    4.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    5.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448    3.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    3.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    2.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158    2.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448    1.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737   -0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    0.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3737   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   -1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   -1.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316   -1.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -3.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316   -5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461   -6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197   -6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355   -6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499   -8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644   -6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934   -7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078   -8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223   -7.9697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078   -9.2072    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  0  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
  7  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  3  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
 24 26  1  0  0  0  0
 26 27  2  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  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
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 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  3  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
M  END

     RDKit          3D

130129  0  0  0  0  0  0  0  0999 V2000
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   13.8459   -3.4224   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2364   -2.1380   -0.8095 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5302   -2.2403   -1.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1546   -0.9796    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    0.2886   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4111    1.4626    0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9392    3.1916   -1.5446 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9759    2.3075   -2.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5638    3.6738   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7013    2.5471   -0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9502    1.6189   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108    0.5060   -0.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3509    0.0434    0.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6318    1.0470   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1627    2.1113   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1315    1.3280    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1633    2.6590    1.1356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2063    0.7107    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4215    1.5766    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7074    0.9024    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9882   -0.2278    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3581   -0.8592    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1613   -0.8515    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4157    1.4455    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1787    1.3023    1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7253    3.6076    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072208552D          

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M  END
> <DATABASE_ID>
NP0245735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(CCCCC(O)\C=C\C(O)C#C)CC#CC(O)C#CCCC(O)\C=C\CCCCCCCCCCCC(=O)CCCCCCCC(O)C(O)C(O)C#CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O11/c1-2-38(48)34-35-43(53)30-22-21-29-42(52)32-23-31-41(51)28-20-19-27-40(50)26-16-12-9-7-5-3-4-6-8-11-15-24-39(49)25-17-13-10-14-18-33-44(54)47(58)45(55)36-37-46(56)57/h1,16,26,34-35,38,40-45,47-48,50-55,58H,3-15,17-19,21-22,24-25,27,29-30,32-33H2,(H,56,57)/b26-16+,35-34+

> <INCHI_KEY>
YINBTZARCUUZAE-CEASRFAGSA-N

> <FORMULA>
C47H72O11

> <MOLECULAR_WEIGHT>
813.082

> <EXACT_MASS>
812.507463138

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
98.1819704632701

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(26E,43E)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid

> <JCHEM_LOGP>
7.215283792333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.698560498636494

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.943252020878383

> <JCHEM_PKA_STRONGEST_BASIC>
-1.663520225315117

> <JCHEM_POLAR_SURFACE_AREA>
216.20999999999995

> <JCHEM_REFRACTIVITY>
230.84880000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(26E,43E)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      13.764  10.533   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.431   9.763   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.097   8.993   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.763   9.763   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.097   7.453   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.763   6.683   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.763   5.143   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.430   4.373   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.097   4.373   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.097   2.833   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.431   2.063   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.431   0.523   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.764  -0.247   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.098   0.523   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.764  -1.787   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.098  -2.557   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.432  -3.327   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.765  -4.097   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.099  -3.327   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      17.765  -5.637   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.765  -7.177   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.765  -8.717   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.099  -9.487   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.099 -11.027   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.765 -11.797   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      20.433 -11.797   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.433 -13.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.766 -14.107   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.100 -13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.434 -14.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.767 -13.337   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.101 -14.107   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.435 -13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.768 -14.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.102 -13.337   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.436 -14.107   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.769 -13.337   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      35.103 -14.107   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.437 -13.337   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      36.437 -11.797   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      37.770 -14.107   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      39.104 -13.337   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      40.438 -14.107   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      41.772 -13.337   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      43.105 -14.107   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      44.439 -13.337   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      45.773 -14.107   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      47.106 -13.337   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      47.106 -11.797   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      48.440 -14.107   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      48.440 -15.647   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      49.774 -13.337   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      49.774 -11.797   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      51.107 -14.107   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      52.441 -14.877   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      53.775 -15.647   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      55.108 -14.877   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      53.775 -17.187   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    9                                                  
CONECT    8    7                                                            
CONECT    9    7   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   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   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                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₂O₁₁

Average Mass

813.0820 Da

Monoisotopic Mass

812.50746 Da

IUPAC Name

(26E,43E)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid

Traditional Name

(26E,43E)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid

CAS Registry Number

Not Available

SMILES

OC(CCCCC(O)\C=C\C(O)C#C)CC#CC(O)C#CCCC(O)\C=C\CCCCCCCCCCCC(=O)CCCCCCCC(O)C(O)C(O)C#CC(O)=O

InChI Identifier

InChI=1S/C47H72O11/c1-2-38(48)34-35-43(53)30-22-21-29-42(52)32-23-31-41(51)28-20-19-27-40(50)26-16-12-9-7-5-3-4-6-8-11-15-24-39(49)25-17-13-10-14-18-33-44(54)47(58)45(55)36-37-46(56)57/h1,16,26,34-35,38,40-45,47-48,50-55,58H,3-15,17-19,21-22,24-25,27,29-30,32-33H2,(H,56,57)/b26-16+,35-34+

InChI Key

YINBTZARCUUZAE-CEASRFAGSA-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

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
Ketone
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Acetylide
Monocarboxylic acid or derivatives
Polyol
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Organic oxide
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	7.22	ChemAxon
pKa (Strongest Acidic)	2.94	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	216.21 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	230.85 m³·mol⁻¹	ChemAxon
Polarizability	98.18 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

C00047050

Chemspider ID

8708820

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10533429

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chill L, Miroz A, Kashman Y: Haliclonyne, a new highly oxygenated polyacetylene from the marine sponge Haliclona species. J Nat Prod. 2000 Apr;63(4):523-6. doi: 10.1021/np990342m. [PubMed:10785431 ]
LOTUS database [Link]

Showing NP-Card for (26e,43e)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid (NP0245735)

MOL for NP0245735 ((26e,43e)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid)

3D MOL for NP0245735 ((26e,43e)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid)

3D SDF for NP0245735 ((26e,43e)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid)

3D-SDF for NP0245735 ((26e,43e)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid)

PDB for NP0245735 ((26e,43e)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid)

3D PDB for NP0245735 ((26e,43e)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid)

SMILES for NP0245735 ((26e,43e)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid)

INCHI for NP0245735 ((26e,43e)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid)

Structure for NP0245735 ((26e,43e)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid)

3D Structure for NP0245735 ((26e,43e)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid)