NP-MRD: Showing NP-Card for (1Z,3S,5E,10S,11R)-2,6,10-trimethyl-1-(2-methylthiazol-4-yl)trideca-1,5-diene-3,11-diol (NP0003732)

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Record Information

Version

1.0

Created at

2020-12-09 00:54:07 UTC

Updated at

2021-07-15 16:47:14 UTC

NP-MRD ID

NP0003732

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1Z,3S,5E,10S,11R)-2,6,10-trimethyl-1-(2-methylthiazol-4-yl)trideca-1,5-diene-3,11-diol

Provided By

NPAtlas

Description

(1Z,3S,5E,10S,11R)-2,6,10-trimethyl-1-(2-methylthiazol-4-yl)trideca-1,5-diene-3,11-diol is found in Sorangium cellulosum. It was first documented in 2001 (PMID: 11473410). Based on a literature review very few articles have been published on (1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol (PMID: 26389497) (PMID: 26389486) (PMID: 26389480) (PMID: 26389479).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117493D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117493D          

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    2.0579    1.5075    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    3.5955    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    2.9863    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.9727    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    1.5650   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032    2.3217   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -0.7703   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646    0.1570   -2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.2378    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858    1.0164   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -1.9158   -3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -0.1917   -3.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -1.5137   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -2.9246   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -3.0468    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641   -1.2162    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776   -2.2433    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -3.5013    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362    0.6742    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    0.9532    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    0.2394    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -2.3514    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    1.2487   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6052    1.3902    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6053   -0.3861    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7561    0.6221   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  5  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
 10 12  2  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
 16 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
 22 24  2  0  0  0  0
 24 19  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  6  0  0  0
  4 31  1  0  0  0  0
  5 32  1  1  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  1  0  0  0
 15 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 53  1  0  0  0  0
 20 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003732

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=C(/[H])C1=C([H])SC(=N1)C([H])([H])[H])\C([H])([H])[H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H33NO2S/c1-6-19(22)15(3)9-7-8-14(2)10-11-20(23)16(4)12-18-13-24-17(5)21-18/h10,12-13,15,19-20,22-23H,6-9,11H2,1-5H3/b14-10-,16-12+/t15-,19+,20-/m0/s1

> <INCHI_KEY>
QLPPQPNJLHXPOV-KTZDFZCUSA-N

> <FORMULA>
C20H33NO2S

> <MOLECULAR_WEIGHT>
351.55

> <EXACT_MASS>
351.223200481

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.53451643531983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.430032266666667

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.82713777189562

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.53238163263584

> <JCHEM_PKA_STRONGEST_BASIC>
2.7264843896984114

> <JCHEM_POLAR_SURFACE_AREA>
53.35

> <JCHEM_REFRACTIVITY>
103.967

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 57  0  0  0  0  0  0  0  0999 V2000
    5.7177    0.0337   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2925    0.2751    0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308    0.3688    1.1244 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6840    0.5845    2.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012    1.4771    0.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6601    2.8457    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    1.4079   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    0.1919   -1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    0.1343   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124   -1.1035   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -1.1943   -2.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -2.0730   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -2.0803    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007   -2.2395    1.4188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2392   -3.4492    0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6126   -1.1082    1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    0.2526    1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7356   -1.3197    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6929   -0.2573    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    0.9251   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7612    1.7477   -0.7424 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076    0.5553   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3124    0.5695    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9718   -0.4050    0.2227 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081   -0.4802   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758    0.9518   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362   -0.6312   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128   -0.5615    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    1.1716    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344   -0.5937    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517   -0.2975    2.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    1.5075    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    3.5955    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    2.9863    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.9727    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    1.5650   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032    2.3217   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -0.7703   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646    0.1570   -2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.2378    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858    1.0164   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -1.9158   -3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -0.1917   -3.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -1.5137   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -2.9246   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -3.0468    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641   -1.2162    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776   -2.2433    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -3.5013    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362    0.6742    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    0.9532    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    0.2394    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -2.3514    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    1.2487   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6052    1.3902    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6053   -0.3861    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7561    0.6221   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  6
  4 31  1  0
  5 32  1  1
  6 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  1
 15 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  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       5.718   0.034  -0.542  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.293   0.275   0.862  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.831   0.369   1.124  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.684   0.585   2.527  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.101   1.477   0.452  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.660   2.846   0.838  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.930   1.408  -1.009  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.175   0.192  -1.436  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.764   0.134  -0.886  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.112  -1.103  -1.392  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.014  -1.194  -2.894  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.363  -2.073  -0.670  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.322  -2.080   0.798  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.701  -2.240   1.419  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.239  -3.449   0.996  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.613  -1.108   1.066  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.243   0.253   1.471  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.736  -1.320   0.425  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.693  -0.257   0.035  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.275   0.925  -0.524  0.00  0.00           C+0
HETATM   21  S   UNK     0      -5.761   1.748  -0.742  0.00  0.00           S+0
HETATM   22  C   UNK     0      -6.808   0.555  -0.119  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.312   0.570   0.020  0.00  0.00           C+0
HETATM   24  N   UNK     0      -5.972  -0.405   0.223  0.00  0.00           N+0
HETATM   25  H   UNK     0       5.008  -0.480  -1.192  0.00  0.00           H+0
HETATM   26  H   UNK     0       6.076   0.952  -1.061  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.636  -0.631  -0.517  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.713  -0.562   1.497  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.853   1.172   1.226  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.334  -0.594   0.930  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.752  -0.298   2.972  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.058   1.508   0.908  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.962   3.595   0.412  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.649   2.986   1.939  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.635   2.973   0.367  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.860   1.565  -1.596  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.303   2.322  -1.292  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.681  -0.770  -1.146  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.065   0.157  -2.543  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.781   0.238   0.196  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.186   1.016  -1.273  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.773  -1.916  -3.187  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.214  -0.192  -3.287  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.974  -1.514  -3.347  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.813  -2.925  -1.223  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.209  -3.047   1.090  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.164  -1.216   1.219  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.578  -2.243   2.505  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.311  -3.501   0.012  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.536   0.674   0.733  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.081   0.953   1.592  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.643   0.239   2.436  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.980  -2.351   0.160  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.248   1.249  -0.772  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.605   1.390   0.696  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.605  -0.386   0.486  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.756   0.622  -0.981  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3   28   29                                             
CONECT    3    2    4    5   30                                             
CONECT    4    3   31                                                       
CONECT    5    3    6    7   32                                             
CONECT    6    5   33   34   35                                             
CONECT    7    5    8   36   37                                             
CONECT    8    7    9   38   39                                             
CONECT    9    8   10   40   41                                             
CONECT   10    9   11   12                                                  
CONECT   11   10   42   43   44                                             
CONECT   12   10   13   45                                                  
CONECT   13   12   14   46   47                                             
CONECT   14   13   15   16   48                                             
CONECT   15   14   49                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16   50   51   52                                             
CONECT   18   16   19   53                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   54                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   55   56   57                                             
CONECT   24   22   19                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   20                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END

RDKit          3D

57 57  0  0  0  0  0  0  0  0999 V2000
    5.7177    0.0337   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2925    0.2751    0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308    0.3688    1.1244 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6840    0.5845    2.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012    1.4771    0.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6601    2.8457    0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    1.4079   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    0.1919   -1.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1124   -1.1035   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -1.1943   -2.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -2.0730   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -2.0803    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007   -2.2395    1.4188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2392   -3.4492    0.9957 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6929   -0.2573    0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    0.9251   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7612    1.7477   -0.7424 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8076    0.5553   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3124    0.5695    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9718   -0.4050    0.2227 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081   -0.4802   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0758    0.9518   -1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362   -0.6312   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7128   -0.5615    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533    1.1716    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344   -0.5937    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517   -0.2975    2.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    1.5075    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    3.5955    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    2.9863    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.9727    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    1.5650   -1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032    2.3217   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -0.7703   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646    0.1570   -2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.2378    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858    1.0164   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -1.9158   -3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136   -0.1917   -3.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -1.5137   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -2.9246   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -3.0468    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1641   -1.2162    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776   -2.2433    2.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112   -3.5013    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362    0.6742    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    0.9532    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    0.2394    2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -2.3514    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    1.2487   -0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6052    1.3902    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6053   -0.3861    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7561    0.6221   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  6
  4 31  1  0
  5 32  1  1
  6 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  1
 15 49  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₃₃NO₂S

Average Mass

351.5500 Da

Monoisotopic Mass

351.22320 Da

IUPAC Name

(1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol

Traditional Name

(1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol

CAS Registry Number

Not Available

SMILES

CC[C@@H](O)[C@@H](C)CCC\C(C)=C/C[C@H](O)C(\C)=C\C1=CSC(C)=N1

InChI Identifier

InChI=1S/C20H33NO2S/c1-6-19(22)15(3)9-7-8-14(2)10-11-20(23)16(4)12-18-13-24-17(5)21-18/h10,12-13,15,19-20,22-23H,6-9,11H2,1-5H3/b14-10-,16-12+/t15-,19+,20-/m0/s1

InChI Key

QLPPQPNJLHXPOV-KTZDFZCUSA-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
Sorangium cellulosum	NPAtlas	11473410

Chemical Taxonomy

Classification

Not classified

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	4.75	ALOGPS
logP	4.43	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.53	ChemAxon
pKa (Strongest Basic)	2.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.35 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	103.97 m³·mol⁻¹	ChemAxon
Polarizability	41.53 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008181

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585386

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hardt IH, Steinmetz H, Gerth K, Sasse F, Reichenbach H, Hofle G: New natural epothilones from Sorangium cellulosum, strains So ce90/B2 and So ce90/D13: isolation, structure elucidation, and SAR studies. J Nat Prod. 2001 Jul;64(7):847-56. doi: 10.1021/np000629f. [PubMed:11473410 ]
Authors unspecified: Lung Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389497 ]
Authors unspecified: Endometrial Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:26389486 ]
Authors unspecified: Ewing Sarcoma and Undifferentiated Small Round Cell Sarcomas of Bone and Soft Tissue Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389480 ]
Authors unspecified: Bladder Cancer Treatment (PDQ(R)): Patient Version. 2002. [PubMed:26389479 ]

Showing NP-Card for (1Z,3S,5E,10S,11R)-2,6,10-trimethyl-1-(2-methylthiazol-4-yl)trideca-1,5-diene-3,11-diol (NP0003732)

MOL for NP0003732 ((1Z,3S,5E,10S,11R)-2,6,10-trimethyl-1-(2-methylthiazol-4-yl)trideca-1,5-diene-3,11-diol)

3D MOL for NP0003732 ((1Z,3S,5E,10S,11R)-2,6,10-trimethyl-1-(2-methylthiazol-4-yl)trideca-1,5-diene-3,11-diol)

3D SDF for NP0003732 ((1Z,3S,5E,10S,11R)-2,6,10-trimethyl-1-(2-methylthiazol-4-yl)trideca-1,5-diene-3,11-diol)

3D-SDF for NP0003732 ((1Z,3S,5E,10S,11R)-2,6,10-trimethyl-1-(2-methylthiazol-4-yl)trideca-1,5-diene-3,11-diol)

PDB for NP0003732 ((1Z,3S,5E,10S,11R)-2,6,10-trimethyl-1-(2-methylthiazol-4-yl)trideca-1,5-diene-3,11-diol)

3D PDB for NP0003732 ((1Z,3S,5E,10S,11R)-2,6,10-trimethyl-1-(2-methylthiazol-4-yl)trideca-1,5-diene-3,11-diol)

SMILES for NP0003732 ((1Z,3S,5E,10S,11R)-2,6,10-trimethyl-1-(2-methylthiazol-4-yl)trideca-1,5-diene-3,11-diol)

INCHI for NP0003732 ((1Z,3S,5E,10S,11R)-2,6,10-trimethyl-1-(2-methylthiazol-4-yl)trideca-1,5-diene-3,11-diol)

Structure for NP0003732 ((1Z,3S,5E,10S,11R)-2,6,10-trimethyl-1-(2-methylthiazol-4-yl)trideca-1,5-diene-3,11-diol)

3D Structure for NP0003732 ((1Z,3S,5E,10S,11R)-2,6,10-trimethyl-1-(2-methylthiazol-4-yl)trideca-1,5-diene-3,11-diol)