NP-MRD: Showing NP-Card for Terretonin C (NP0005997)

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Record Information

Version

2.0

Created at

2020-12-09 03:05:15 UTC

Updated at

2021-07-15 16:53:33 UTC

NP-MRD ID

NP0005997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Terretonin C

Provided By

NPAtlas

Description

Terretonin C is found in Aspergillus terreus. Based on a literature review very few articles have been published on Terretonin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118243D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118243D          

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    5.3343   -0.3963    1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076   -1.1416    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -2.3447    0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -0.3621   -0.3428 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6896    0.4492   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278   -2.8173   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -2.4213   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0008   -1.9382   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321   -1.9898    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    0.6358   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    1.9513   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687    0.7853   -2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -2.2361   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882   -1.5540   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695   -2.6959   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261   -1.8967   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132   -0.6842    2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -0.6415    3.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765   -1.9368    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1941    1.2779    2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422    2.0915    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062    3.0095    2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0988    2.3188   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    1.2420   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -0.0442    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   -0.9917    2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315   -1.2014    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7805   -0.5573    2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    0.5568    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950    0.0963   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    0.3134   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    1.5180   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30  2  1  0  0  0  0
 20  4  1  0  0  0  0
 30 22  1  0  0  0  0
 15  6  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  5 36  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 40  1  0  0  0  0
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  9 42  1  0  0  0  0
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 14 48  1  0  0  0  0
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 17 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
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 22 54  1  1  0  0  0
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 27 56  1  0  0  0  0
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 27 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005997

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(C(=O)C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]2(O[H])C([H])([H])C(=C([H])[H])[C@@]3(C(=O)[C@]([H])(OC(=O)[C@@]3([H])[C@@]2(C1=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O7/c1-11-10-24(30)21(5)9-8-13(25)20(3,4)15(21)14(26)18(28)23(24,7)16-19(29)31-12(2)17(27)22(11,16)6/h12,16,26,30H,1,8-10H2,2-7H3/t12-,16-,21+,22+,23-,24+/m1/s1

> <INCHI_KEY>
BSUMMOUMVQVPGZ-VSFXBCNKSA-N

> <FORMULA>
C24H30O7

> <MOLECULAR_WEIGHT>
430.497

> <EXACT_MASS>
430.199153306

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.48872726817186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5R,7R,10S,11S)-10,17-dihydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadec-16-ene-3,6,14,18-tetrone

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.6375101000000005

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.833940333547307

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.553535052137816

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3861266989520598

> <JCHEM_POLAR_SURFACE_AREA>
117.97000000000001

> <JCHEM_REFRACTIVITY>
111.69039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5R,7R,10S,11S)-10,17-dihydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadec-16-ene-3,6,14,18-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
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   -2.2910   -1.4245   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -1.7104   -0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5278   -0.5095   -0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465    0.0006    1.0049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1699   -0.8716    2.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6175    1.4221    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0052    3.1412    0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    1.0522   -0.3665 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9066    1.7983   -1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    0.5808    0.4235 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4941    1.5373    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    2.7609    0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8186   -0.4061    1.8796 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3343   -0.3963    1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076   -1.1416    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -2.3447    0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -0.3621   -0.3428 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6896    0.4492   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278   -2.8173   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2090    0.6358   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    1.9513   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1132   -0.6842    2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -0.6415    3.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765   -1.9368    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328    1.0406    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941    1.2779    2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422    2.0915    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062    3.0095    2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    2.6256   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    2.3188   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    1.2420   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5680   -0.9917    2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315   -1.2014    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7805   -0.5573    2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    0.5568    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950    0.0963   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    0.3134   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    1.5180   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  1
 12 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  6
 30  2  1  0
 20  4  1  0
 30 22  1  0
 15  6  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 17 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  1
 26 55  1  1
 27 56  1  0
 27 57  1  0
 27 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  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       2.512  -2.205  -1.873  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.859  -1.185  -1.346  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.439  -0.913  -1.803  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.281  -0.240  -0.699  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.194  -1.109   0.423  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.754  -0.063  -0.901  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.145   0.890  -1.975  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.291  -1.425  -1.242  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.686  -1.710  -0.851  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.339  -0.719   0.008  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.528  -0.509  -0.119  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.547   0.001   1.005  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.170  -0.872   2.197  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.351   1.166   1.581  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.303   0.470   0.392  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.617   1.422   1.002  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.030   1.999   2.220  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.361   1.953   0.447  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.005   3.141   0.658  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.469   1.052  -0.367  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.907   1.798  -1.585  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.621   0.581   0.424  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.494   1.537   1.080  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.562   2.761   0.964  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.397   0.938   1.989  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.819  -0.406   1.880  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.334  -0.396   1.816  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.208  -1.142   0.746  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.238  -2.345   0.713  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.560  -0.362  -0.343  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.690   0.449  -0.981  0.00  0.00           C+0
HETATM   32  H   UNK     0       2.028  -2.817  -2.607  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.513  -2.421  -1.577  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.411  -0.414  -2.778  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.001  -1.938  -1.993  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.132  -1.990   0.186  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.209   0.636  -2.264  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.216   1.951  -1.621  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.569   0.785  -2.908  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.634  -2.236  -0.810  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.188  -1.554  -2.353  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.769  -2.696  -0.300  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.326  -1.897  -1.766  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.113  -0.684   2.518  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.790  -0.642   3.090  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.276  -1.937   1.972  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.433   1.041   1.333  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.194   1.278   2.661  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.042   2.091   1.062  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.906   3.010   2.373  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.578   2.626  -1.210  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.099   2.319  -2.124  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.492   1.242  -2.309  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.166  -0.044   1.256  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.568  -0.992   2.798  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.632  -1.201   1.115  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.781  -0.557   2.820  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.737   0.557   1.440  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.695   0.096  -0.670  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.689   0.313  -2.102  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.641   1.518  -0.695  0.00  0.00           H+0
CONECT    1    2   32   33                                                  
CONECT    2    1    3   30                                                  
CONECT    3    2    4   34   35                                             
CONECT    4    3    5    6   20                                             
CONECT    5    4   36                                                       
CONECT    6    4    7    8   15                                             
CONECT    7    6   37   38   39                                             
CONECT    8    6    9   40   41                                             
CONECT    9    8   10   42   43                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12   44   45   46                                             
CONECT   14   12   47   48   49                                             
CONECT   15   12   16    6                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   50                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22    4                                             
CONECT   21   20   51   52   53                                             
CONECT   22   20   23   30   54                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   55                                             
CONECT   27   26   56   57   58                                             
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31    2   22                                             
CONECT   31   30   59   60   61                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    5                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   17                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   31                                                            
CONECT   60   31                                                            
CONECT   61   31                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

RDKit          3D

61 64  0  0  0  0  0  0  0  0999 V2000
    2.5122   -2.2054   -1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -1.1851   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -0.9126   -1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -0.2396   -0.6985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1942   -1.1095    0.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -0.0629   -0.9012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1446    0.8895   -1.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910   -1.4245   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -1.7104   -0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -0.7194    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5278   -0.5095   -0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465    0.0006    1.0049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1699   -0.8716    2.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505    1.1661    1.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032    0.4700    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175    1.4221    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    1.9993    2.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    1.9534    0.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    3.1412    0.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    1.0522   -0.3665 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9066    1.7983   -1.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    0.5808    0.4235 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4941    1.5373    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    2.7609    0.9640 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973    0.9380    1.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186   -0.4061    1.8796 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3343   -0.3963    1.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076   -1.1416    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -2.3447    0.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -0.3621   -0.3428 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6896    0.4492   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278   -2.8173   -2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -2.4213   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4108   -0.4140   -2.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -1.9382   -1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321   -1.9898    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    0.6358   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2162    1.9513   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687    0.7853   -2.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -2.2361   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882   -1.5540   -2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7695   -2.6959   -0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3261   -1.8967   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1132   -0.6842    2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -0.6415    3.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765   -1.9368    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328    1.0406    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1941    1.2779    2.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422    2.0915    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062    3.0095    2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    2.6256   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988    2.3188   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    1.2420   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -0.0442    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   -0.9917    2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315   -1.2014    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7805   -0.5573    2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7367    0.5568    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950    0.0963   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    0.3134   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    1.5180   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  1
 12 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  6
 30  2  1  0
 20  4  1  0
 30 22  1  0
 15  6  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  8 41  1  0
  9 42  1  0
  9 43  1  0
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 17 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  1
 26 55  1  1
 27 56  1  0
 27 57  1  0
 27 58  1  0
 31 59  1  0
 31 60  1  0
 31 61  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₇

Average Mass

430.4970 Da

Monoisotopic Mass

430.19915 Da

IUPAC Name

(1S,2R,5R,7R,10S,11S)-10,17-dihydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadec-16-ene-3,6,14,18-tetrone

Traditional Name

(1S,2R,5R,7R,10S,11S)-10,17-dihydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadec-16-ene-3,6,14,18-tetrone

CAS Registry Number

Not Available

SMILES

C[C@H]1OC(=O)[C@@H]2[C@](C)(C(=C)C[C@]3(O)[C@@]4(C)CCC(=O)C(C)(C)C4=C(O)C(=O)[C@@]23C)C1=O

InChI Identifier

InChI=1S/C24H30O7/c1-11-10-24(30)21(5)9-8-13(25)20(3,4)15(21)14(26)18(28)23(24,7)16-19(29)31-12(2)17(27)22(11,16)6/h12,16,26,30H,1,8-10H2,2-7H3/t12-,16-,21+,22+,23-,24+/m1/s1

InChI Key

BSUMMOUMVQVPGZ-VSFXBCNKSA-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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Aspergillus terreus	NPAtlas	16124769

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	2.27	ALOGPS
logP	2.64	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	8.55	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.97 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	111.69 m³·mol⁻¹	ChemAxon
Polarizability	44.49 Å³	ChemAxon
Number of Rings	4	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

NPA009559

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00043068

Chemspider ID

9822391

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11647652

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Terretonin C (NP0005997)

MOL for NP0005997 (Terretonin C)

3D MOL for NP0005997 (Terretonin C)

3D SDF for NP0005997 (Terretonin C)

3D-SDF for NP0005997 (Terretonin C)

PDB for NP0005997 (Terretonin C)

3D PDB for NP0005997 (Terretonin C)

SMILES for NP0005997 (Terretonin C)

INCHI for NP0005997 (Terretonin C)

Structure for NP0005997 (Terretonin C)

3D Structure for NP0005997 (Terretonin C)