NP-MRD: Showing NP-Card for (2e,6e,10e,14e,19r,23s,27r,31s,34r)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14-tetraene-1,19,23,27,31,34,35-heptol (NP0323269)

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Record Information

Version

2.0

Created at

2022-09-12 02:35:09 UTC

Updated at

2022-09-12 02:35:10 UTC

NP-MRD ID

NP0323269

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,6e,10e,14e,19r,23s,27r,31s,34r)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14-tetraene-1,19,23,27,31,34,35-heptol

Description

(2E,6E,10E,14E,19R,23S,27R,31S,34R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14-tetraene-1,19,23,27,31,34,35-heptol belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units. (2e,6e,10e,14e,19r,23s,27r,31s,34r)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14-tetraene-1,19,23,27,31,34,35-heptol is found in Clonostachys rosea. Based on a literature review very few articles have been published on (2E,6E,10E,14E,19R,23S,27R,31S,34R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14-tetraene-1,19,23,27,31,34,35-heptol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122204352D          

 52 51  0  0  1  0            999 V2000
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    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
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.5737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125  -13.5749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2375  -13.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125  -15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -13.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 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  6  0  0  0
 24 26  1  6  0  0  0
 24 27  1  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  1  0  0  0
 30 32  1  1  0  0  0
 30 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  6  0  0  0
 36 38  1  6  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  1  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END


  Mrv1652309122204352D          

 52 51  0  0  1  0            999 V2000
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    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
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.5737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125  -10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145  -11.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125  -12.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125  -13.5749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2375  -13.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125  -15.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -13.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 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  6  0  0  0
 24 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  1  0  0  0
 30 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  6  0  0  0
 36 38  1  6  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  1  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323269

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC[C@@](C)(O)CCC[C@](C)(O)CCC[C@@](C)(O)CCC[C@](C)(O)CC[C@@H](O)C(C)(C)O)=C/CO

> <INCHI_IDENTIFIER>
InChI=1S/C45H84O7/c1-36(18-11-19-37(2)21-13-23-39(4)26-35-46)20-12-22-38(3)24-14-27-42(7,49)28-15-29-43(8,50)30-16-31-44(9,51)32-17-33-45(10,52)34-25-40(47)41(5,6)48/h18,21-22,26,40,46-52H,11-17,19-20,23-25,27-35H2,1-10H3/b36-18+,37-21+,38-22+,39-26+/t40-,42-,43+,44-,45+/m1/s1

> <INCHI_KEY>
NWNDDBQOCUDCDV-BQHKJYKASA-N

> <FORMULA>
C45H84O7

> <MOLECULAR_WEIGHT>
737.16

> <EXACT_MASS>
736.621705045

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
93.37686856104236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6E,10E,14E,19R,23S,27R,31S,34R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14-tetraene-1,19,23,27,31,34,35-heptol

> <JCHEM_LOGP>
8.029618515666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.88298976233246

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.819131860106946

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4294793901115276

> <JCHEM_POLAR_SURFACE_AREA>
141.61

> <JCHEM_REFRACTIVITY>
223.78430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E,10E,14E,19R,23S,27R,31S,34R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14-tetraene-1,19,23,27,31,34,35-heptol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      17.710   9.336   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.550   6.668   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       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -6.105   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334  -4.565   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.770  -6.668   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -8.002   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.770  -9.336   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000 -10.669   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  -9.899   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.334 -11.439   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.770 -12.003   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000 -13.337   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.770 -14.670   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000 -16.004   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334 -16.774   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334 -15.234   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.770 -17.338   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000 -18.672   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.770 -20.005   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000 -21.339   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334 -20.569   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.334 -22.109   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.770 -22.673   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000 -24.006   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.770 -25.340   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.310 -25.340   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.000 -26.674   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.770 -28.007   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.334 -27.444   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.334 -25.904   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₈₄O₇

Average Mass

737.1600 Da

Monoisotopic Mass

736.62171 Da

IUPAC Name

(2E,6E,10E,14E,19R,23S,27R,31S,34R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14-tetraene-1,19,23,27,31,34,35-heptol

Traditional Name

(2E,6E,10E,14E,19R,23S,27R,31S,34R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14-tetraene-1,19,23,27,31,34,35-heptol

CAS Registry Number

Not Available

SMILES

C\C(CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC[C@@](C)(O)CCC[C@](C)(O)CCC[C@@](C)(O)CCC[C@](C)(O)CC[C@@H](O)C(C)(C)O)=C/CO

InChI Identifier

InChI=1S/C45H84O7/c1-36(18-11-19-37(2)21-13-23-39(4)26-35-46)20-12-22-38(3)24-14-27-42(7,49)28-15-29-43(8,50)30-16-31-44(9,51)32-17-33-45(10,52)34-25-40(47)41(5,6)48/h18,21-22,26,40,46-52H,11-17,19-20,23-25,27-35H2,1-10H3/b36-18+,37-21+,38-22+,39-26+/t40-,42-,43+,44-,45+/m1/s1

InChI Key

NWNDDBQOCUDCDV-BQHKJYKASA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Clonostachys rosea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenols. These are prenols with more than 4 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenols

Alternative Parents

Substituents

Polyterpenoid
Polyprenol skeleton
Fatty alcohol
Fatty acyl
Tertiary alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
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	8.03	ChemAxon
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	-0.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	141.61 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	223.78 m³·mol⁻¹	ChemAxon
Polarizability	93.38 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

163054822

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,6e,10e,14e,19r,23s,27r,31s,34r)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14-tetraene-1,19,23,27,31,34,35-heptol (NP0323269)

MOL for NP0323269 ((2e,6e,10e,14e,19r,23s,27r,31s,34r)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14-tetraene-1,19,23,27,31,34,35-heptol)

3D MOL for NP0323269 ((2e,6e,10e,14e,19r,23s,27r,31s,34r)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14-tetraene-1,19,23,27,31,34,35-heptol)

3D SDF for NP0323269 ((2e,6e,10e,14e,19r,23s,27r,31s,34r)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14-tetraene-1,19,23,27,31,34,35-heptol)

3D-SDF for NP0323269 ((2e,6e,10e,14e,19r,23s,27r,31s,34r)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14-tetraene-1,19,23,27,31,34,35-heptol)

PDB for NP0323269 ((2e,6e,10e,14e,19r,23s,27r,31s,34r)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14-tetraene-1,19,23,27,31,34,35-heptol)

3D PDB for NP0323269 ((2e,6e,10e,14e,19r,23s,27r,31s,34r)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14-tetraene-1,19,23,27,31,34,35-heptol)

SMILES for NP0323269 ((2e,6e,10e,14e,19r,23s,27r,31s,34r)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14-tetraene-1,19,23,27,31,34,35-heptol)

INCHI for NP0323269 ((2e,6e,10e,14e,19r,23s,27r,31s,34r)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14-tetraene-1,19,23,27,31,34,35-heptol)

Structure for NP0323269 ((2e,6e,10e,14e,19r,23s,27r,31s,34r)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14-tetraene-1,19,23,27,31,34,35-heptol)

3D Structure for NP0323269 ((2e,6e,10e,14e,19r,23s,27r,31s,34r)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14-tetraene-1,19,23,27,31,34,35-heptol)