NP-MRD: Showing NP-Card for Trichophycin D (NP0018798)

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Record Information

Version

2.0

Created at

2021-01-06 04:23:47 UTC

Updated at

2021-07-15 17:29:12 UTC

NP-MRD ID

NP0018798

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trichophycin D

Provided By

NPAtlas

Description

Trichophycin D belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Trichophycin D is found in Trichodesmium sp. Based on a literature review very few articles have been published on Trichophycin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104383D          

 56 55  0  0  0  0            999 V2000
    7.1569   -2.3040   -1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394   -1.6563   -1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -0.8890   -0.9673 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4107   -0.1776   -2.0876 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2994    0.6447   -1.5375 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5878    1.7463   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603    2.3518   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    2.0020   -1.6695 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    2.2946    0.3313 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2543    1.4361    1.4835 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4716    1.1869    2.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    0.1365    1.3174 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.2165   -1.2455    0.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7444   -2.4776    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242104383D          

 56 55  0  0  0  0            999 V2000
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    0.2506    0.1182   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -1.2769    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -0.0114    2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890    2.2101    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    2.4152    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    2.2739    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608   -1.4472    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -0.0685   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907   -0.4311    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368    1.1321    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    1.8003    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    1.7672    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846   -1.2450   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849   -3.2341    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9787   -2.1619   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083   -1.0723    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9098    0.9749   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8216   -1.4763   -2.2307 H   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  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  2  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  7 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  1  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  1  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  1  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  6  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018798

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C(=C(/[H])Cl)\C([H])([H])C([H])([H])C([H])([H])C#C[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(\[H])=C(/[H])Cl

> <INCHI_IDENTIFIER>
InChI=1S/C20H32Cl2O2/c1-4-5-6-8-18(15-22)14-19(23)11-10-16(2)13-17(3)20(24)9-7-12-21/h1,7,12,15-17,19-20,23-24H,5-6,8-11,13-14H2,2-3H3/b12-7+,18-15+/t16-,17-,19-,20+/m1/s1

> <INCHI_KEY>
FHIUEIGHOUMYJW-AUHSEPBUSA-N

> <FORMULA>
C20H32Cl2O2

> <MOLECULAR_WEIGHT>
375.37

> <EXACT_MASS>
374.1779357

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.05304383081987

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,4S,5R,7R,10R,12E)-1-chloro-12-(chloromethylidene)-5,7-dimethylheptadec-1-en-16-yne-4,10-diol

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
5.362573665666667

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.37273057756316

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.72085228792314

> <JCHEM_PKA_STRONGEST_BASIC>
-2.713379019897305

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
104.8134

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,4S,5R,7R,10R,12E)-1-chloro-12-(chloromethylidene)-5,7-dimethylheptadec-1-en-16-yne-4,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 55  0  0  0  0  0  0  0  0999 V2000
    7.1569   -2.3040   -1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394   -1.6563   -1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -0.8890   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107   -0.1776   -2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994    0.6447   -1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    1.7463   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603    2.3518   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    2.0020   -1.6695 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    2.2946    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543    1.4361    1.4835 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4716    1.1869    2.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    0.1365    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -0.1400    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    0.3639    1.3434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0843    1.8358    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -0.3066    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563   -0.1403    0.9616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0331    1.1949    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165   -1.2455    0.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7444   -2.4776    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420   -1.1493    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352   -0.0786   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6599   -0.4242   -2.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1576    0.7871   -3.2215 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9695   -2.8900   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572   -0.2428   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315   -1.6241   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -1.0136   -2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487    0.2562   -2.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -0.0285   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    1.1482   -2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    3.1917    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    3.2800    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    2.5302   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    2.0304    2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    0.4245    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609   -0.6735    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064   -0.2459    2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    0.1182   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -1.2769    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -0.0114    2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890    2.2101    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    2.4152    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    2.2739    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608   -1.4472    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -0.0685   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907   -0.4311    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368    1.1321    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    1.8003    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    1.7672    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846   -1.2450   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849   -3.2341    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9787   -2.1619   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083   -1.0723    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9098    0.9749   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8216   -1.4763   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  1
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  1
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  1
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  6
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       7.157  -2.304  -1.934  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.239  -1.656  -1.501  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.130  -0.889  -0.967  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.411  -0.178  -2.088  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.299   0.645  -1.538  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.588   1.746  -0.640  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.760   2.352  -0.651  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       6.122   2.002  -1.670  0.00  0.00          Cl+0
HETATM    9  C   UNK     0       2.570   2.295   0.331  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.254   1.436   1.484  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.472   1.187   2.239  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.628   0.137   1.317  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.345  -0.140   0.722  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.945   0.364   1.343  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.084   1.836   1.404  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.039  -0.307   0.599  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.456  -0.140   0.962  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.033   1.195   0.913  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.216  -1.246   0.263  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.744  -2.478   0.754  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.642  -1.149   0.012  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.035  -0.079  -0.912  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.660  -0.424  -2.074  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      -7.158   0.787  -3.221  0.00  0.00          Cl+0
HETATM   25  H   UNK     0       7.970  -2.890  -2.310  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.357  -0.243  -0.142  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.332  -1.624  -0.575  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.865  -1.014  -2.692  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.049   0.256  -2.843  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.476  -0.029  -1.215  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.810   1.148  -2.463  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.934   3.192   0.067  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.928   3.280   0.671  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.631   2.530  -0.240  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.696   2.030   2.271  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.870   0.425   1.737  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.361  -0.674   0.981  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.506  -0.246   2.437  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.251   0.118  -0.369  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.223  -1.277   0.690  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.993  -0.011   2.416  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.489   2.210   2.390  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.145   2.415   1.174  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.783   2.274   0.625  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.861  -1.447   0.589  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.971  -0.069  -0.520  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.491  -0.431   2.117  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.137   1.132   1.210  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.643   1.800   1.782  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.920   1.767   0.003  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.685  -1.245  -0.798  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.185  -3.234   0.308  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.979  -2.162  -0.396  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.208  -1.072   0.990  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.910   0.975  -0.811  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.822  -1.476  -2.231  0.00  0.00           H+0
CONECT    1    2   25                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   26   27                                             
CONECT    4    3    5   28   29                                             
CONECT    5    4    6   30   31                                             
CONECT    6    5    7    9                                                  
CONECT    7    6    8   32                                                  
CONECT    8    7                                                            
CONECT    9    6   10   33   34                                             
CONECT   10    9   11   12   35                                             
CONECT   11   10   36                                                       
CONECT   12   10   13   37   38                                             
CONECT   13   12   14   39   40                                             
CONECT   14   13   15   16   41                                             
CONECT   15   14   42   43   44                                             
CONECT   16   14   17   45   46                                             
CONECT   17   16   18   19   47                                             
CONECT   18   17   48   49   50                                             
CONECT   19   17   20   21   51                                             
CONECT   20   19   52                                                       
CONECT   21   19   22   53   54                                             
CONECT   22   21   23   55                                                  
CONECT   23   22   24   56                                                  
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    7                                                            
CONECT   33    9                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

RDKit          3D

56 55  0  0  0  0  0  0  0  0999 V2000
    7.1569   -2.3040   -1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394   -1.6563   -1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -0.8890   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107   -0.1776   -2.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994    0.6447   -1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    1.7463   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7603    2.3518   -0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    2.0020   -1.6695 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    2.2946    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543    1.4361    1.4835 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4716    1.1869    2.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    0.1365    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -0.1400    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446    0.3639    1.3434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0843    1.8358    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -0.3066    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563   -0.1403    0.9616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0331    1.1949    0.9132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2165   -1.2455    0.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7444   -2.4776    0.7543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420   -1.1493    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352   -0.0786   -0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6599   -0.4242   -2.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1576    0.7871   -3.2215 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9695   -2.8900   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572   -0.2428   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315   -1.6241   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -1.0136   -2.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487    0.2562   -2.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -0.0285   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    1.1482   -2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    3.1917    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    3.2800    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6308    2.5302   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960    2.0304    2.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8702    0.4245    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609   -0.6735    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064   -0.2459    2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    0.1182   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -1.2769    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9925   -0.0114    2.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890    2.2101    2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    2.4152    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7828    2.2739    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608   -1.4472    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -0.0685   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907   -0.4311    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368    1.1321    1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    1.8003    1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197    1.7672    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6846   -1.2450   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1849   -3.2341    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9787   -2.1619   -0.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083   -1.0723    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9098    0.9749   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8216   -1.4763   -2.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  1
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  1
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  1
 18 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  6
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂Cl₂O₂

Average Mass

375.3700 Da

Monoisotopic Mass

374.17794 Da

IUPAC Name

(1E,4S,5R,7R,10R,12E)-1-chloro-12-(chloromethylidene)-5,7-dimethylheptadec-1-en-16-yne-4,10-diol

Traditional Name

(1E,4S,5R,7R,10R,12E)-1-chloro-12-(chloromethylidene)-5,7-dimethylheptadec-1-en-16-yne-4,10-diol

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@H](O)C\C(CCCC#C)=C\Cl)C[C@@H](C)[C@@H](O)C\C=C\Cl

InChI Identifier

InChI=1S/C20H32Cl2O2/c1-4-5-6-8-18(15-22)14-19(23)11-10-16(2)13-17(3)20(24)9-7-12-21/h1,7,12,15-17,19-20,23-24H,5-6,8-11,13-14H2,2-3H3/b12-7+,18-15+/t16-,17-,19-,20+/m1/s1

InChI Key

FHIUEIGHOUMYJW-AUHSEPBUSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Trichodesmium sp.	NPAtlas	30280904

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Acetylide
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Hydrocarbon derivative
Organochloride
Organohalogen compound
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	5.02	ALOGPS
logP	5.36	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.72	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	104.81 m³·mol⁻¹	ChemAxon
Polarizability	43.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA027278

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

70951830

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683651

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Trichophycin D (NP0018798)

MOL for NP0018798 (Trichophycin D)

3D MOL for NP0018798 (Trichophycin D)

3D SDF for NP0018798 (Trichophycin D)

3D-SDF for NP0018798 (Trichophycin D)

PDB for NP0018798 (Trichophycin D)

3D PDB for NP0018798 (Trichophycin D)

SMILES for NP0018798 (Trichophycin D)

INCHI for NP0018798 (Trichophycin D)

Structure for NP0018798 (Trichophycin D)

3D Structure for NP0018798 (Trichophycin D)