NP-MRD: Showing NP-Card for (3-hydroxy-5-oxo-4-phenyl-5H-furan-2-ylidene)-phenyl acetic acid 6-hydrox+ (NP0026831)

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Record Information

Version

2.0

Created at

2021-06-19 18:37:29 UTC

Updated at

2021-06-29 23:52:36 UTC

NP-MRD ID

NP0026831

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3-hydroxy-5-oxo-4-phenyl-5H-furan-2-ylidene)-phenyl acetic acid 6-hydrox+

Provided By

JEOL Database JEOL Logo

Description

(3-hydroxy-5-oxo-4-phenyl-5H-furan-2-ylidene)-phenyl acetic acid 6-hydrox+ is found in Tylimanthus tenellus. (3-hydroxy-5-oxo-4-phenyl-5H-furan-2-ylidene)-phenyl acetic acid 6-hydrox+ was first documented in 2004 (Toyota, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120373D          

 75 78  0  0  0  0            999 V2000
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   -2.0617   -0.3076   -2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0512   -0.8514   -1.0122 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6698   -0.6369    0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836    0.3917    1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    1.4156    1.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    0.0990    2.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    0.6116    3.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    0.3075    5.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
   -3.1126   -0.4263   -1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -0.3076   -2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0
 12 14  1  0
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 21 10  1  0
 21 22  1  0
  2  1  2  3
 12 13  2  0
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  6  7  1  0
 15 16  2  0
  2  3  1  0
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 18 19  1  0
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 19 20  2  0
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 38 39  1  0
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  5 46  1  6
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 33 65  1  0
 38 74  1  1
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 18 49  1  0
 19 50  1  0
 20 51  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 39 75  1  0
M  END


  Mrv1652306192120373D          

 75 78  0  0  0  0            999 V2000
   -3.1126   -0.4263   -1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0617   -0.3076   -2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228    0.1671   -1.9506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0512   -0.8514   -1.0122 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4300   -0.4938   -0.7238 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6698   -0.6369    0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836    0.3917    1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    1.4156    1.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    0.0990    2.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    0.6116    3.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    0.3075    5.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    0.9087    6.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778    0.8299    7.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    1.6433    5.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722    2.4275    5.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6632    3.1119    7.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9057    1.9757    2.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.7783    3.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -2.1070    3.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -2.9291    3.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655   -2.4310    3.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1657   -1.1106    3.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705   -0.2849    3.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -1.3957   -1.4833 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4734   -2.8390   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -0.8297   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -1.3199   -2.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -2.2854   -3.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -2.0365   -5.1906 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9952   -3.3531   -5.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -1.1096   -5.2315 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2400   -1.6649   -4.5228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2097   -0.6045   -3.9646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1084    0.6164   -4.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6203    0.5527   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5168   -3.9583    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194   -3.0723    3.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   -0.7236    3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    0.7432    2.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -3.3101   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -2.8631    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794   -3.4743   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   -0.8580   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -1.4062   -1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705    0.2129   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -0.3396   -3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -3.2668   -3.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649   -1.5262   -5.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2459   -0.9046   -6.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969   -0.1404   -4.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873   -2.2543   -5.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875   -2.3792   -3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251   -0.9816   -4.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    1.2672   -4.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0  0  0  0
 34 35  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 29 32  1  0  0  0  0
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 21 10  1  0  0  0  0
 21 22  1  0  0  0  0
  2  1  2  3  0  0  0
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  6  7  1  0  0  0  0
 15 16  2  0  0  0  0
  2  3  1  0  0  0  0
 16 17  1  0  0  0  0
  7  9  1  0  0  0  0
 17 18  2  0  0  0  0
  3  4  1  0  0  0  0
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 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 39 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026831

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)O\C1=C(\C(=O)O[C@]1([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(\C([H])=C([H])\C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H36O6/c1-21-15-17-25(34)22(2)16-18-26(33(3,4)20-19-21)38-32(37)28(24-13-9-6-10-14-24)30-29(35)27(31(36)39-30)23-11-7-5-8-12-23/h5-14,19-21,25-26,34-35H,2,15-18H2,1,3-4H3/b20-19+,30-28+/t21-,25-,26+/m0/s1

> <INCHI_KEY>
ISROGTDODABRFQ-ZMNKHHPDSA-N

> <FORMULA>
C33H36O6

> <MOLECULAR_WEIGHT>
528.645

> <EXACT_MASS>
528.251188879

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
59.60699594707013

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3E,5S,8S)-8-hydroxy-2,2,5-trimethyl-9-methylidenecycloundec-3-en-1-yl 2-[(2E)-3-hydroxy-5-oxo-4-phenyl-2,5-dihydrofuran-2-ylidene]-2-phenylacetate

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
6.626263058666666

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.337904806949613

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.222047766846908

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3387991013653826

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
153.28700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3E,5S,8S)-8-hydroxy-2,2,5-trimethyl-9-methylidenecycloundec-3-en-1-yl [(2E)-3-hydroxy-5-oxo-4-phenylfuran-2-ylidene](phenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
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   -2.0617   -0.3076   -2.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2836    0.3917    1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    1.4156    1.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    0.0990    2.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    0.6116    3.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    0.3075    5.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6286    4.3725    8.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695    4.4874    7.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0029    3.2827    5.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303    1.9772    4.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    1.9823    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -2.5117    3.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168   -3.9583    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8194   -3.0723    3.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   -0.7236    3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    0.7432    2.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -3.3101   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -2.8631    0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794   -3.4743   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654   -0.8580   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -1.4062   -1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705    0.2129   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -0.3396   -3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -3.2668   -3.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649   -1.5262   -5.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081   -3.9472   -5.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -3.9642   -5.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -3.1643   -6.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459   -0.9046   -6.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969   -0.1404   -4.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873   -2.2543   -5.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875   -2.3792   -3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251   -0.9816   -4.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    1.2672   -4.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 37  1  0
 37 36  1  0
 23 24  2  0
 36 34  1  0
 24 25  1  0
 34 33  1  0
 25 26  2  0
  5 29  1  0
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  5  6  1  0
 11 12  1  0
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 21 22  1  0
  2  1  2  3
 12 13  2  0
 38  2  1  0
  6  7  1  0
 15 16  2  0
  2  3  1  0
 16 17  1  0
  7  9  1  0
 17 18  2  0
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  7  8  2  0
 19 20  2  0
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 14 15  1  0
  4  5  1  0
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  9 10  2  0
 38 39  1  0
  3 42  1  0
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  4 44  1  0
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  5 46  1  6
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 38 74  1  1
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 37 73  1  0
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 35 68  1  0
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 27 56  1  0
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 16 47  1  0
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 19 50  1  0
 20 51  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 39 75  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.113  -0.426  -1.646  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.062  -0.308  -2.480  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.723   0.167  -1.951  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.051  -0.851  -1.012  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.430  -0.494  -0.724  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.670  -0.637   0.698  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.284   0.392   1.490  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.732   1.416   1.111  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.609   0.099   2.912  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.899   0.612   3.941  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.270   0.308   5.259  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.352   0.909   6.076  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.378   0.830   7.294  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.648   1.643   5.280  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.772   2.428   5.806  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.663   3.112   7.026  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.735   3.850   7.538  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.936   3.914   6.838  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.067   3.238   5.628  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.994   2.500   5.119  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.269   1.445   4.015  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.906   1.976   2.926  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.766  -0.778   3.205  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.573  -2.107   3.609  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.671  -2.929   3.868  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.965  -2.431   3.726  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.166  -1.111   3.326  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.071  -0.285   3.067  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.474  -1.396  -1.483  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.473  -2.839  -0.926  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.893  -0.830  -1.245  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.199  -1.320  -2.981  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.684  -2.285  -3.763  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.246  -2.037  -5.191  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.995  -3.353  -5.928  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.010  -1.110  -5.231  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.240  -1.665  -4.523  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.210  -0.605  -3.965  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.108   0.616  -4.687  0.00  0.00           O+0
HETATM   40  H   UNK     0      -3.026  -0.197  -0.587  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.089  -0.751  -1.995  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.872   1.108  -1.404  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.060   0.426  -2.779  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.619  -0.889  -0.073  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.135  -1.856  -1.439  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.620   0.553  -1.002  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.739   3.084   7.601  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.629   4.372   8.485  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.769   4.487   7.235  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.003   3.283   5.078  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.130   1.977   4.174  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.312   1.982   2.146  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.570  -2.512   3.722  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.517  -3.958   4.183  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.819  -3.072   3.930  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.176  -0.724   3.219  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.246   0.743   2.758  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.488  -3.310  -0.988  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.777  -2.863   0.127  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.179  -3.474  -1.474  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.165  -0.858  -0.184  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.648  -1.406  -1.793  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.970   0.213  -1.575  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.367  -0.340  -3.431  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.464  -3.267  -3.350  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.065  -1.526  -5.715  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.208  -3.947  -5.451  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.905  -3.964  -5.951  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.695  -3.164  -6.964  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.246  -0.905  -6.279  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.297  -0.140  -4.811  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.787  -2.254  -5.272  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.988  -2.379  -3.732  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.225  -0.982  -4.144  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.653   1.267  -4.212  0.00  0.00           H+0
CONECT    1    2   40   41                                                  
CONECT    2    1   38    3                                                  
CONECT    3    2    4   42   43                                             
CONECT    4    3    5   44   45                                             
CONECT    5   29    6    4   46                                             
CONECT    6    5    7                                                       
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9   23    7   10                                                  
CONECT   10   11   21    9                                                  
CONECT   11   10   12                                                       
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   12   21   15                                                  
CONECT   15   16   20   14                                                  
CONECT   16   15   17   47                                                  
CONECT   17   16   18   48                                                  
CONECT   18   17   19   49                                                  
CONECT   19   18   20   50                                                  
CONECT   20   19   15   51                                                  
CONECT   21   14   10   22                                                  
CONECT   22   21   52                                                       
CONECT   23   24   28    9                                                  
CONECT   24   23   25   53                                                  
CONECT   25   24   26   54                                                  
CONECT   26   25   27   55                                                  
CONECT   27   26   28   56                                                  
CONECT   28   27   23   57                                                  
CONECT   29    5   32   30   31                                             
CONECT   30   29   58   59   60                                             
CONECT   31   29   61   62   63                                             
CONECT   32   29   33   64                                                  
CONECT   33   34   32   65                                                  
CONECT   34   36   33   35   66                                             
CONECT   35   34   67   68   69                                             
CONECT   36   37   34   70   71                                             
CONECT   37   38   36   72   73                                             
CONECT   38   37    2   39   74                                             
CONECT   39   38   75                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   22                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   31                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
CONECT   65   33                                                            
CONECT   66   34                                                            
CONECT   67   35                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
CONECT   75   39                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
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   -0.7228    0.1671   -1.9506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512   -0.8514   -1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.4938   -0.7238 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6698   -0.6369    0.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836    0.3917    1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7322    1.4156    1.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    0.0990    2.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2701    0.3075    5.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    0.9087    6.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778    0.8299    7.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6712   -2.9291    3.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0705   -0.2849    3.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -1.3957   -1.4833 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4734   -2.8390   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -0.8297   -1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -1.3199   -2.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -2.2854   -3.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -2.0365   -5.1906 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9952   -3.3531   -5.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -1.1096   -5.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.6649   -4.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -0.6045   -3.9646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1084    0.6164   -4.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0258   -0.1970   -0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0887   -0.7506   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721    1.1083   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0603    0.4258   -2.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -0.8886   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -1.8561   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    0.5527   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393    3.0845    7.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0029    3.2827    5.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303    1.9772    4.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    1.9823    2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -2.5117    3.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168   -3.9583    4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6480   -1.4062   -1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705    0.2129   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -0.3396   -3.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -3.2668   -3.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649   -1.5262   -5.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081   -3.9472   -5.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -3.9642   -5.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -3.1643   -6.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459   -0.9046   -6.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6527    1.2672   -4.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₆O₆

Average Mass

528.6450 Da

Monoisotopic Mass

528.25119 Da

IUPAC Name

(1R,3E,5S,8S)-8-hydroxy-2,2,5-trimethyl-9-methylidenecycloundec-3-en-1-yl 2-[(2E)-3-hydroxy-5-oxo-4-phenyl-2,5-dihydrofuran-2-ylidene]-2-phenylacetate

Traditional Name

(1R,3E,5S,8S)-8-hydroxy-2,2,5-trimethyl-9-methylidenecycloundec-3-en-1-yl [(2E)-3-hydroxy-5-oxo-4-phenylfuran-2-ylidene](phenyl)acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)O\C1=C(\C(=O)O[C@]1([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(\C([H])=C([H])\C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C33H36O6/c1-21-15-17-25(34)22(2)16-18-26(33(3,4)20-19-21)38-32(37)28(24-13-9-6-10-14-24)30-29(35)27(31(36)39-30)23-11-7-5-8-12-23/h5-14,19-21,25-26,34-35H,2,15-18H2,1,3-4H3/b20-19+,30-28+/t21-,25-,26+/m0/s1

InChI Key

ISROGTDODABRFQ-ZMNKHHPDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acrobolbus tenellus	JEOL database	Toyota, M., et al, Chem. Pharm. Bull. 52, 481 (2004)

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	5.77	ALOGPS
logP	6.63	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	6.22	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	153.29 m³·mol⁻¹	ChemAxon
Polarizability	59.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Toyota, M., et al. (2004). Toyota, M., et al, Chem. Pharm. Bull. 52, 481 (2004). Chem. Pharm. Bull..

Showing NP-Card for (3-hydroxy-5-oxo-4-phenyl-5H-furan-2-ylidene)-phenyl acetic acid 6-hydrox+ (NP0026831)

MOL for NP0026831 ((3-hydroxy-5-oxo-4-phenyl-5H-furan-2-ylidene)-phenyl acetic acid 6-hydrox+)

3D MOL for NP0026831 ((3-hydroxy-5-oxo-4-phenyl-5H-furan-2-ylidene)-phenyl acetic acid 6-hydrox+)

3D SDF for NP0026831 ((3-hydroxy-5-oxo-4-phenyl-5H-furan-2-ylidene)-phenyl acetic acid 6-hydrox+)

3D-SDF for NP0026831 ((3-hydroxy-5-oxo-4-phenyl-5H-furan-2-ylidene)-phenyl acetic acid 6-hydrox+)

PDB for NP0026831 ((3-hydroxy-5-oxo-4-phenyl-5H-furan-2-ylidene)-phenyl acetic acid 6-hydrox+)

3D PDB for NP0026831 ((3-hydroxy-5-oxo-4-phenyl-5H-furan-2-ylidene)-phenyl acetic acid 6-hydrox+)

SMILES for NP0026831 ((3-hydroxy-5-oxo-4-phenyl-5H-furan-2-ylidene)-phenyl acetic acid 6-hydrox+)

INCHI for NP0026831 ((3-hydroxy-5-oxo-4-phenyl-5H-furan-2-ylidene)-phenyl acetic acid 6-hydrox+)

Structure for NP0026831 ((3-hydroxy-5-oxo-4-phenyl-5H-furan-2-ylidene)-phenyl acetic acid 6-hydrox+)

3D Structure for NP0026831 ((3-hydroxy-5-oxo-4-phenyl-5H-furan-2-ylidene)-phenyl acetic acid 6-hydrox+)