NP-MRD: Showing NP-Card for (7z,9s,10r)-9-[(7s,8e,10e)-heptacosa-8,10,26-trien-7-yloxy]heptacosa-7,26-dien-10-ol (NP0210904)

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Record Information

Version

2.0

Created at

2022-09-05 08:55:57 UTC

Updated at

2022-09-05 08:55:57 UTC

NP-MRD ID

NP0210904

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7z,9s,10r)-9-[(7s,8e,10e)-heptacosa-8,10,26-trien-7-yloxy]heptacosa-7,26-dien-10-ol

Description

(9S,10R)-9-[(7S,8E,10E)-heptacosa-8,10,26-trien-7-yloxy]heptacosa-7,26-dien-10-ol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review very few articles have been published on (9S,10R)-9-[(7S,8E,10E)-heptacosa-8,10,26-trien-7-yloxy]heptacosa-7,26-dien-10-ol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052210552D          

 56 55  0  0  1  0            999 V2000
   -1.6922   -4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884   -5.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -4.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -4.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074   -3.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -3.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777   -3.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443   -2.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069   -2.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108   -2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735   -1.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6773   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0439   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6065   -1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4104   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9731   -0.7157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7319    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2946    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0535    1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6162    2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9377    3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7769   -0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3396   -0.2980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0985    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6611    1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4650    0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0277    1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7865    2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3492    2.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1081    3.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6708    4.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435   -0.4836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3846   -1.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7061    0.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5100   -0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0727    0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8765    0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4392    0.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2431    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8057    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6096    1.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1723    1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9761    1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5388    2.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3426    2.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9053    2.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7092    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2719    3.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0757    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6384    3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 21 28  1  6  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  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
 29 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 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
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  END


  Mrv1652309052210552D          

 56 55  0  0  1  0            999 V2000
   -1.6922   -4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884   -5.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4781   -4.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -4.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447   -4.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4074   -3.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -3.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5777   -3.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443   -2.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069   -2.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108   -2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735   -1.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6773   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0439   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6065   -1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4104   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9731   -0.7157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7319    0.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2946    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0535    1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6162    2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9377    3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7769   -0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3396   -0.2980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0985    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6611    1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4650    0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0277    1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7865    2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3492    2.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1081    3.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6708    4.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435   -0.4836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3846   -1.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7061    0.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5100   -0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0727    0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8765    0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4392    0.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2431    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8057    1.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6096    1.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1723    1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9761    1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5388    2.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3426    2.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9053    2.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7092    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2719    3.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0757    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6384    3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 21 28  1  6  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  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
 29 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 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
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0210904

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C54H100O2/c1-5-9-13-17-20-22-24-26-28-29-30-32-33-35-37-39-41-45-49-52(48-44-16-12-8-4)56-54(51-47-43-19-15-11-7-3)53(55)50-46-42-40-38-36-34-31-27-25-23-21-18-14-10-6-2/h5-6,39,41,45,47,49,51-55H,1-2,7-38,40,42-44,46,48,50H2,3-4H3/b41-39+,49-45+,51-47-/t52-,53+,54-/m0/s1

> <INCHI_KEY>
IJUUBJYIBHIEAM-SIDSFITLSA-N

> <FORMULA>
C54H100O2

> <MOLECULAR_WEIGHT>
781.392

> <EXACT_MASS>
780.77233246

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
110.53552978012641

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z,9S,10R)-9-[(7S,8E,10E)-heptacosa-8,10,26-trien-7-yloxy]heptacosa-7,26-dien-10-ol

> <JCHEM_LOGP>
20.865596604000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.140879743786694

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1745792000677

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
256.3788

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7Z,9S,10R)-9-[(7S,8E,10E)-heptacosa-8,10,26-trien-7-yloxy]heptacosa-7,26-dien-10-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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      -3.159  -9.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.658  -9.479   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.608  -8.353   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.893  -8.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.943  -7.573   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.443  -7.920   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.494  -6.794   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.994  -7.140   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.045  -6.014   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.545  -6.361   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.595  -5.234   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.096  -5.581   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.146  -4.455   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.647  -4.801   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.697  -3.675   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.198  -4.022   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.248  -2.895   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.749  -3.242   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.799  -2.116   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.299  -2.462   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.350  -1.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.900   0.137   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.950   1.263   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.500   2.736   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.550   3.862   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.100   5.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.150   6.461   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      23.850  -1.682   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      24.901  -0.556   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.450   0.916   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.501   2.043   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.001   1.696   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.052   2.822   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.602   4.295   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.652   5.421   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.202   6.894   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.252   8.020   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.401  -0.903   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      26.851  -2.376   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      27.451   0.223   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.952  -0.123   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.002   1.003   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.503   0.657   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.553   1.783   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      34.054   1.436   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      35.104   2.562   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      36.605   2.216   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      37.655   3.342   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      39.155   2.996   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      40.206   4.122   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      41.706   3.775   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      42.757   4.902   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      44.257   4.555   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      45.307   5.681   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      46.808   5.335   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      47.858   6.461   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   21   29                                                       
CONECT   29   28   30   38                                                  
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                                                            
CONECT   38   29   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   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                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₁₀₀O₂

Average Mass

781.3920 Da

Monoisotopic Mass

780.77233 Da

IUPAC Name

(7Z,9S,10R)-9-[(7S,8E,10E)-heptacosa-8,10,26-trien-7-yloxy]heptacosa-7,26-dien-10-ol

Traditional Name

(7Z,9S,10R)-9-[(7S,8E,10E)-heptacosa-8,10,26-trien-7-yloxy]heptacosa-7,26-dien-10-ol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C54H100O2/c1-5-9-13-17-20-22-24-26-28-29-30-32-33-35-37-39-41-45-49-52(48-44-16-12-8-4)56-54(51-47-43-19-15-11-7-3)53(55)50-46-42-40-38-36-34-31-27-25-23-21-18-14-10-6-2/h5-6,39,41,45,47,49,51-55H,1-2,7-38,40,42-44,46,48,50H2,3-4H3/b41-39+,49-45+,51-47-/t52-,53+,54-/m0/s1

InChI Key

IJUUBJYIBHIEAM-SIDSFITLSA-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 long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Secondary alcohol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	20.87	ChemAxon
pKa (Strongest Acidic)	14.14	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	47	ChemAxon
Refractivity	256.38 m³·mol⁻¹	ChemAxon
Polarizability	110.54 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

162853055

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7z,9s,10r)-9-[(7s,8e,10e)-heptacosa-8,10,26-trien-7-yloxy]heptacosa-7,26-dien-10-ol (NP0210904)

MOL for NP0210904 ((7z,9s,10r)-9-[(7s,8e,10e)-heptacosa-8,10,26-trien-7-yloxy]heptacosa-7,26-dien-10-ol)

3D MOL for NP0210904 ((7z,9s,10r)-9-[(7s,8e,10e)-heptacosa-8,10,26-trien-7-yloxy]heptacosa-7,26-dien-10-ol)

3D SDF for NP0210904 ((7z,9s,10r)-9-[(7s,8e,10e)-heptacosa-8,10,26-trien-7-yloxy]heptacosa-7,26-dien-10-ol)

3D-SDF for NP0210904 ((7z,9s,10r)-9-[(7s,8e,10e)-heptacosa-8,10,26-trien-7-yloxy]heptacosa-7,26-dien-10-ol)

PDB for NP0210904 ((7z,9s,10r)-9-[(7s,8e,10e)-heptacosa-8,10,26-trien-7-yloxy]heptacosa-7,26-dien-10-ol)

3D PDB for NP0210904 ((7z,9s,10r)-9-[(7s,8e,10e)-heptacosa-8,10,26-trien-7-yloxy]heptacosa-7,26-dien-10-ol)

SMILES for NP0210904 ((7z,9s,10r)-9-[(7s,8e,10e)-heptacosa-8,10,26-trien-7-yloxy]heptacosa-7,26-dien-10-ol)

INCHI for NP0210904 ((7z,9s,10r)-9-[(7s,8e,10e)-heptacosa-8,10,26-trien-7-yloxy]heptacosa-7,26-dien-10-ol)

Structure for NP0210904 ((7z,9s,10r)-9-[(7s,8e,10e)-heptacosa-8,10,26-trien-7-yloxy]heptacosa-7,26-dien-10-ol)

3D Structure for NP0210904 ((7z,9s,10r)-9-[(7s,8e,10e)-heptacosa-8,10,26-trien-7-yloxy]heptacosa-7,26-dien-10-ol)