NP-MRD: Showing NP-Card for Actinopolysporin B (NP0010265)

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Record Information

Version

2.0

Created at

2021-01-05 19:50:41 UTC

Updated at

2021-07-15 17:05:37 UTC

NP-MRD ID

NP0010265

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Actinopolysporin B

Provided By

NPAtlas

Description

Methyl 8,10-dihydroxy-2,4,6,8-tetramethylundec-2-enoate belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Actinopolysporin B is found in Actinopolyspora and Actinopolyspora erythraea. Based on a literature review very few articles have been published on methyl 8,10-dihydroxy-2,4,6,8-tetramethylundec-2-enoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107363D          

 50 49  0  0  0  0            999 V2000
    7.6130   -1.0804    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535   -0.1391    0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889   -0.5626    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906   -1.7714    1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227    0.3943    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    1.7754    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -0.1055    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    0.4873    1.1958 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6151    1.9669    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516   -0.1058    0.1488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6654    0.3900    0.0959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3672    0.1313    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -0.2268   -1.1334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6724    0.0781   -1.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9592    1.5459   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -0.4713   -2.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217   -0.6621   -0.6792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1175   -0.2342   -1.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1078   -1.0588   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879    1.0839   -0.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415   -1.9993    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6019    1.8413    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9962   -1.2364    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1148    2.3593    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925    2.4871    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    2.3145    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    0.0332   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END

     RDKit          3D

 50 49  0  0  0  0  0  0  0  0999 V2000
    7.6130   -1.0804    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535   -0.1391    0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889   -0.5626    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906   -1.7714    1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227    0.3943    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    1.7754    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -0.1055    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242107363D          

 50 49  0  0  0  0            999 V2000
    7.6130   -1.0804    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535   -0.1391    0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  1  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  6  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  6  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C(\[H])=C(\C(=O)OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O4/c1-11(8-13(3)15(18)20-6)7-12(2)9-16(5,19)10-14(4)17/h8,11-12,14,17,19H,7,9-10H2,1-6H3/b13-8+/t11-,12-,14+,16+/m0/s1

> <INCHI_KEY>
IQQFJADQXWBZGX-UHFFFAOYSA-N

> <FORMULA>
C16H30O4

> <MOLECULAR_WEIGHT>
286.412

> <EXACT_MASS>
286.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.100141433389226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E,4S,6S,8R,10R)-8,10-dihydroxy-2,4,6,8-tetramethylundec-2-enoate

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.7367708919999987

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.769657722309141

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.87246084589487

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5487863511632938

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
81.40589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4S,6S,8R,10R)-8,10-dihydroxy-2,4,6,8-tetramethylundec-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 49  0  0  0  0  0  0  0  0999 V2000
    7.6130   -1.0804    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535   -0.1391    0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889   -0.5626    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906   -1.7714    1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227    0.3943    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    1.7754    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -0.1055    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    0.4873    1.1958 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6151    1.9669    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516   -0.1058    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    0.3900    0.0959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3672    0.1313    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -0.2268   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724    0.0781   -1.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9592    1.5459   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -0.4713   -2.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217   -0.6621   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175   -0.2342   -1.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1078   -1.0588   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879    1.0839   -0.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415   -1.9993    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5197   -0.5910    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7629   -1.3785   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    2.0268   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019    1.8413    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    2.4696    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -1.2364    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    0.0946    2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    2.3593    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925    2.4871    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    2.3145    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    0.0332   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -1.2312    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051    1.4956   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -0.9184    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253    0.8652    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    0.3624    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    0.1083   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -1.3264   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    1.6967   -2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    1.9967   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    2.0867   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -1.4657   -2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682   -1.7386   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -0.5088    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2851   -0.3807   -2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4666   -1.9391   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9857   -0.4290   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6348   -1.3480    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6819    1.1429    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  6 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  1
  9 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  6
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  6
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  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       7.613  -1.080   0.477  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.553  -0.139   0.492  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.289  -0.563   0.771  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.091  -1.771   1.007  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.123   0.394   0.801  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.464   1.775   0.483  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.977  -0.106   1.073  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.637   0.487   1.196  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.615   1.967   1.230  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.752  -0.106   0.149  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.665   0.390   0.096  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.367   0.131   1.369  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.270  -0.227  -1.133  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.672   0.078  -1.456  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.959   1.546  -1.649  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.825  -0.471  -2.789  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.722  -0.662  -0.679  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.117  -0.234  -1.144  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.108  -1.059  -0.300  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.288   1.084  -0.709  0.00  0.00           O+0
HETATM   21  H   UNK     0       7.341  -1.999   1.062  0.00  0.00           H+0
HETATM   22  H   UNK     0       8.520  -0.591   0.854  0.00  0.00           H+0
HETATM   23  H   UNK     0       7.763  -1.379  -0.571  0.00  0.00           H+0
HETATM   24  H   UNK     0       4.039   2.027  -0.524  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.602   1.841   0.391  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.176   2.470   1.280  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.996  -1.236   1.258  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.186   0.095   2.194  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.115   2.359   2.165  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.992   2.487   0.371  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.519   2.314   1.359  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.278   0.033  -0.835  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.788  -1.231   0.283  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.605   1.496  -0.043  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.684  -0.918   1.531  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.225   0.865   1.517  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.715   0.362   2.236  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.633   0.108  -1.996  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.141  -1.326  -1.093  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.798   1.697  -2.355  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.075   1.997  -2.154  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.216   2.087  -0.719  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.890  -1.466  -2.676  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.668  -1.739  -0.971  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.729  -0.509   0.396  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.285  -0.381  -2.208  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.467  -1.939  -0.848  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.986  -0.429  -0.049  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.635  -1.348   0.675  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.682   1.143   0.188  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5   24   25   26                                             
CONECT    7    5    8   27                                                  
CONECT    8    7    9   10   28                                             
CONECT    9    8   29   30   31                                             
CONECT   10    8   11   32   33                                             
CONECT   11   10   12   13   34                                             
CONECT   12   11   35   36   37                                             
CONECT   13   11   14   38   39                                             
CONECT   14   13   15   16   17                                             
CONECT   15   14   40   41   42                                             
CONECT   16   14   43                                                       
CONECT   17   14   18   44   45                                             
CONECT   18   17   19   20   46                                             
CONECT   19   18   47   48   49                                             
CONECT   20   18   50                                                       
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    6                                                            
CONECT   25    6                                                            
CONECT   26    6                                                            
CONECT   27    7                                                            
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30    9                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

RDKit          3D

50 49  0  0  0  0  0  0  0  0999 V2000
    7.6130   -1.0804    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5535   -0.1391    0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2889   -0.5626    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906   -1.7714    1.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227    0.3943    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    1.7754    0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -0.1055    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    0.4873    1.1958 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6151    1.9669    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516   -0.1058    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    0.3900    0.0959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3672    0.1313    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2699   -0.2268   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724    0.0781   -1.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9592    1.5459   -1.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255   -0.4713   -2.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217   -0.6621   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1175   -0.2342   -1.1441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1078   -1.0588   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879    1.0839   -0.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415   -1.9993    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5197   -0.5910    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7629   -1.3785   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    2.0268   -0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019    1.8413    0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761    2.4696    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -1.2364    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    0.0946    2.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    2.3593    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925    2.4871    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190    2.3145    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    0.0332   -0.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -1.2312    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6051    1.4956   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835   -0.9184    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253    0.8652    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    0.3624    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    0.1083   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -1.3264   -1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    1.6967   -2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    1.9967   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    2.0867   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -1.4657   -2.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682   -1.7386   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289   -0.5088    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2851   -0.3807   -2.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4666   -1.9391   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9857   -0.4290   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6348   -1.3480    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6819    1.1429    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 14 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  6 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  1
  9 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  6
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  6
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 8,10-dihydroxy-2,4,6,8-tetramethylundec-2-enoic acid	Generator

Chemical Formula

C₁₆H₃₀O₄

Average Mass

286.4120 Da

Monoisotopic Mass

286.21441 Da

IUPAC Name

methyl (2E,4S,6S,8R,10R)-8,10-dihydroxy-2,4,6,8-tetramethylundec-2-enoate

Traditional Name

methyl (2E,4S,6S,8R,10R)-8,10-dihydroxy-2,4,6,8-tetramethylundec-2-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)=CC(C)CC(C)CC(C)(O)CC(C)O

InChI Identifier

InChI=1S/C16H30O4/c1-11(8-13(3)15(18)20-6)7-12(2)9-16(5,19)10-14(4)17/h8,11-12,14,17,19H,7,9-10H2,1-6H3

InChI Key

IQQFJADQXWBZGX-UHFFFAOYSA-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
Actinopolyspora	NPAtlas	21870828
Actinopolyspora erythraea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Fatty alcohol
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	2.67	ALOGPS
logP	2.74	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	14.87	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	81.41 m³·mol⁻¹	ChemAxon
Polarizability	34.1 Å³	ChemAxon
Number of Rings	0	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

NPA013644

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444258

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76166758

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Actinopolysporin B (NP0010265)

MOL for NP0010265 (Actinopolysporin B)

3D MOL for NP0010265 (Actinopolysporin B)

3D SDF for NP0010265 (Actinopolysporin B)

3D-SDF for NP0010265 (Actinopolysporin B)

PDB for NP0010265 (Actinopolysporin B)

3D PDB for NP0010265 (Actinopolysporin B)

SMILES for NP0010265 (Actinopolysporin B)

INCHI for NP0010265 (Actinopolysporin B)

Structure for NP0010265 (Actinopolysporin B)

3D Structure for NP0010265 (Actinopolysporin B)