NP-MRD: Showing NP-Card for Roseobacticide I (NP0010337)

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Record Information

Version

2.0

Created at

2021-01-05 19:53:18 UTC

Updated at

2021-07-15 17:05:49 UTC

NP-MRD ID

NP0010337

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Roseobacticide I

Provided By

NPAtlas

Description

Roseobacticide I is found in Phaeobacter gallaeciensis. Based on a literature review very few articles have been published on 7-[(4-hydroxyphenyl)sulfanyl]-3-phenyl-2H-cyclohepta[b]furan-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107373D          

 39 42  0  0  0  0            999 V2000
   -3.3881    3.0627   -1.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    2.2003   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    2.3590   -0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    1.2656   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    1.0427   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    0.1121    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    0.6325    1.5430 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    0.2925    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826   -0.3842   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -0.6032   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600   -0.1563   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813   -0.3850   -1.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036    0.5398    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041    0.7562    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -1.1723    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256   -1.6605    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -1.0339    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672    0.2705   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791    0.9079   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136    0.3461   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941    0.0654    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -0.4327    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8376   -0.6845    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2506   -0.4000   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647    0.1052   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.6529   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -0.7729   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816   -1.1553   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3225    0.3126   -1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6552    0.8813    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    1.2969    2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -1.8770    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -2.7091    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.5581    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    0.2563    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5403   -0.6618    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8413   -1.0789    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8281   -0.5818   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    0.3135   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 14  8  1  0  0  0  0
  5 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END

     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -3.3881    3.0627   -1.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    2.2003   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    2.3590   -0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    1.2656   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    1.0427   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    0.1121    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    0.6325    1.5430 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    0.2925    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826   -0.3842   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -0.6032   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600   -0.1563   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813   -0.3850   -1.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036    0.5398    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041    0.7562    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -1.1723    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256   -1.6605    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -1.0339    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672    0.2705   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791    0.9079   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136    0.3461   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941    0.0654    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -0.4327    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8376   -0.6845    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2506   -0.4000   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647    0.1052   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.6529   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -0.7729   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816   -1.1553   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3225    0.3126   -1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6552    0.8813    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    1.2969    2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -1.8770    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -2.7091    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.5581    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    0.2563    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5403   -0.6618    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8413   -1.0789    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8281   -0.5818   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    0.3135   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
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 11 13  1  0
 13 14  2  0
  6 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
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 24 25  2  0
 19  2  1  0
 25 20  1  0
 18  4  1  0
 14  8  1  0
  5 26  1  0
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 16 33  1  0
 17 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
M  END


  Mrv1652306242107373D          

 39 42  0  0  0  0            999 V2000
   -3.3881    3.0627   -1.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    2.2003   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    2.3590   -0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    1.2656   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    1.0427   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    0.1121    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    0.6325    1.5430 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    0.2925    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826   -0.3842   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -0.6032   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600   -0.1563   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813   -0.3850   -1.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036    0.5398    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041    0.7562    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -1.1723    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256   -1.6605    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -1.0339    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672    0.2705   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791    0.9079   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136    0.3461   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941    0.0654    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -0.4327    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8376   -0.6845    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2506   -0.4000   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647    0.1052   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.6529   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -0.7729   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816   -1.1553   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3225    0.3126   -1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6552    0.8813    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    1.2969    2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -1.8770    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -2.7091    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.5581    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    0.2563    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5403   -0.6618    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8413   -1.0789    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8281   -0.5818   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    0.3135   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 24 25  2  0  0  0  0
 19  2  1  0  0  0  0
 25 20  1  0  0  0  0
 18  4  1  0  0  0  0
 14  8  1  0  0  0  0
  5 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 21 35  1  0  0  0  0
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 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010337

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(SC2=C([H])C([H])=C([H])C3=C(C(=O)OC3=C2[H])C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H14O3S/c22-15-9-11-16(12-10-15)25-17-7-4-8-18-19(13-17)24-21(23)20(18)14-5-2-1-3-6-14/h1-13,22H

> <INCHI_KEY>
RYRPTUOWESQQKQ-UHFFFAOYSA-N

> <FORMULA>
C21H14O3S

> <MOLECULAR_WEIGHT>
346.4

> <EXACT_MASS>
346.066365485

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
37.91690784841887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(4-hydroxyphenyl)sulfanyl]-3-phenyl-2H-cyclohepta[b]furan-2-one

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
4.3708017146666664

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.257312058680341

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9686421850483855

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
104.62710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(4-hydroxyphenyl)sulfanyl]-3-phenylcyclohepta[b]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 39 42  0  0  0  0  0  0  0  0999 V2000
   -3.3881    3.0627   -1.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    2.2003   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    2.3590   -0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    1.2656   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    1.0427   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    0.1121    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    0.6325    1.5430 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    0.2925    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826   -0.3842   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -0.6032   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600   -0.1563   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813   -0.3850   -1.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036    0.5398    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041    0.7562    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -1.1723    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256   -1.6605    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -1.0339    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672    0.2705   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791    0.9079   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136    0.3461   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941    0.0654    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -0.4327    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8376   -0.6845    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2506   -0.4000   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647    0.1052   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.6529   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -0.7729   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816   -1.1553   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3225    0.3126   -1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6552    0.8813    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    1.2969    2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -1.8770    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -2.7091    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.5581    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    0.2563    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5403   -0.6618    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8413   -1.0789    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8281   -0.5818   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    0.3135   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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  6 15  2  0
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 23 24  1  0
 24 25  2  0
 19  2  1  0
 25 20  1  0
 18  4  1  0
 14  8  1  0
  5 26  1  0
  9 27  1  0
 10 28  1  0
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 13 30  1  0
 14 31  1  0
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 16 33  1  0
 17 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  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  O   UNK     0      -3.388   3.063  -1.019  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.507   2.200  -0.702  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.220   2.359  -0.680  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.614   1.266  -0.307  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.743   1.043  -0.159  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.351   0.112   0.707  0.00  0.00           C+0
HETATM    7  S   UNK     0       2.793   0.633   1.543  0.00  0.00           S+0
HETATM    8  C   UNK     0       4.298   0.293   0.700  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.383  -0.384  -0.488  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.600  -0.603  -1.095  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.760  -0.156  -0.543  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.981  -0.385  -1.169  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.704   0.540   0.669  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.504   0.756   1.274  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.856  -1.172   0.941  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.426  -1.661   0.807  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.578  -1.034   0.361  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.667   0.271  -0.057  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.879   0.908  -0.322  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.214   0.346  -0.183  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.794   0.065   1.042  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.060  -0.433   1.144  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.838  -0.685   0.001  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.251  -0.400  -1.212  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.965   0.105  -1.303  0.00  0.00           C+0
HETATM   26  H   UNK     0       1.390   1.653  -0.761  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.481  -0.773  -0.983  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.582  -1.155  -2.037  0.00  0.00           H+0
HETATM   29  H   UNK     0       8.322   0.313  -1.833  0.00  0.00           H+0
HETATM   30  H   UNK     0       7.655   0.881   1.075  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.442   1.297   2.216  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.624  -1.877   1.290  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.589  -2.709   1.087  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.499  -1.558   0.316  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.208   0.256   1.928  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.540  -0.662   2.082  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.841  -1.079   0.083  0.00  0.00           H+0
HETATM   38  H   UNK     0      -6.828  -0.582  -2.113  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.563   0.314  -2.299  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6   26                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   27                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   29                                                       
CONECT   13   11   14   30                                                  
CONECT   14   13    8   31                                                  
CONECT   15    6   16   32                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16   18   34                                                  
CONECT   18   17   19    4                                                  
CONECT   19   18   20    2                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   35                                                  
CONECT   22   21   23   36                                                  
CONECT   23   22   24   37                                                  
CONECT   24   23   25   38                                                  
CONECT   25   24   20   39                                                  
CONECT   26    5                                                            
CONECT   27    9                                                            
CONECT   28   10                                                            
CONECT   29   12                                                            
CONECT   30   13                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   17                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39   25                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

RDKit          3D

39 42  0  0  0  0  0  0  0  0999 V2000
   -3.3881    3.0627   -1.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    2.2003   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    2.3590   -0.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    1.2656   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    1.0427   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508    0.1121    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    0.6325    1.5430 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    0.2925    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826   -0.3842   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -0.6032   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600   -0.1563   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813   -0.3850   -1.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7036    0.5398    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5041    0.7562    1.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559   -1.1723    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256   -1.6605    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -1.0339    0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6672    0.2705   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791    0.9079   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136    0.3461   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7941    0.0654    1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599   -0.4327    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8376   -0.6845    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2506   -0.4000   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647    0.1052   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    1.6529   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -0.7729   -0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5816   -1.1553   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3225    0.3126   -1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6552    0.8813    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4425    1.2969    2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235   -1.8770    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -2.7091    1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989   -1.5581    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2082    0.2563    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5403   -0.6618    2.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8413   -1.0789    0.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8281   -0.5818   -2.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    0.3135   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  6 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
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 19 20  1  0
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 21 22  1  0
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 23 24  1  0
 24 25  2  0
 19  2  1  0
 25 20  1  0
 18  4  1  0
 14  8  1  0
  5 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
7-[(4-Hydroxyphenyl)sulphanyl]-3-phenyl-2H-cyclohepta[b]furan-2-one	Generator

Chemical Formula

C₂₁H₁₄O₃S

Average Mass

346.4000 Da

Monoisotopic Mass

346.06637 Da

IUPAC Name

7-[(4-hydroxyphenyl)sulfanyl]-3-phenyl-2H-cyclohepta[b]furan-2-one

Traditional Name

7-[(4-hydroxyphenyl)sulfanyl]-3-phenylcyclohepta[b]furan-2-one

CAS Registry Number

Not Available

SMILES

OC1=CC=C(SC2=CC=CC3=C(C(=O)OC3=C2)C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C21H14O3S/c22-15-9-11-16(12-10-15)25-17-7-4-8-18-19(13-17)24-21(23)20(18)14-5-2-1-3-6-14/h1-13,22H

InChI Key

RYRPTUOWESQQKQ-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
Phaeobacter gallaeciensis	NPAtlas	21928816

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	5.46	ALOGPS
logP	4.37	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	9.26	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104.63 m³·mol⁻¹	ChemAxon
Polarizability	37.92 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

NPA012648

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78434932

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87112881

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Roseobacticide I (NP0010337)

MOL for NP0010337 (Roseobacticide I)

3D MOL for NP0010337 (Roseobacticide I)

3D SDF for NP0010337 (Roseobacticide I)

3D-SDF for NP0010337 (Roseobacticide I)

PDB for NP0010337 (Roseobacticide I)

3D PDB for NP0010337 (Roseobacticide I)

SMILES for NP0010337 (Roseobacticide I)

INCHI for NP0010337 (Roseobacticide I)

Structure for NP0010337 (Roseobacticide I)

3D Structure for NP0010337 (Roseobacticide I)