NP-MRD: Showing NP-Card for Secodihydro-hydramicromelin B (NP0139485)

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Record Information

Version

2.0

Created at

2022-06-29 19:56:32 UTC

Updated at

2022-06-29 19:56:32 UTC

NP-MRD ID

NP0139485

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Secodihydro-hydramicromelin B

Description

Secodihydro-hydramicromelin B belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Based on a literature review very few articles have been published on Secodihydro-hydramicromelin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 41 42  0  0  0  0  0  0  0  0999 V2000
   -1.0269    3.8354    1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543    2.4580    1.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912    1.6551    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159    2.1225    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    1.2728   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    1.8557   -0.8744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6417   -0.0547   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6882   -0.9220   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7277   -1.1525   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755   -1.9846   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -2.5459   -1.7043 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9514   -2.1407    0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -0.5316   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    0.2984    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -0.1983    1.0823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4696   -1.5816    1.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991   -2.4973    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -3.7198    0.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936   -1.8011   -0.3813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2155   -2.2877   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -1.8168   -1.5347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9062   -0.4100    0.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0778   -0.3575    0.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330    4.2860    1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    4.0515    2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2896    4.2119    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    3.1472    0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    1.4163   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1487   -0.2878   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -1.8842   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2391   -1.6963    0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259   -0.2184    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4096   -1.2649    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2194   -1.5967   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242    0.3437    2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985   -2.2227    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1364   -3.3240   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756   -1.6142   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -0.9828   -2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732    0.3006   -0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    0.5473    1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 14  2  0
 14 13  1  0
 13  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 12  1  0
 10 11  2  0
  7  5  1  0
  5  6  1  0
  5  4  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  6
 19 22  1  0
 22 23  1  0
  4  3  1  0
 22 15  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 13 34  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
  6 28  1  0
  4 27  1  0
 15 35  1  1
 20 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  6
 23 41  1  0
M  END


  Mrv1652306292221562D          

 23 24  0  0  0  0            999 V2000
    0.1624   -0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -5.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -6.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -6.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600   -7.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546   -6.8566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -5.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  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
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 11 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(C=C(CCC(O)=O)C(O)=C1)C1OC(=O)C(C)(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O8/c1-15(21)13(19)12(23-14(15)20)8-5-7(3-4-11(17)18)9(16)6-10(8)22-2/h5-6,12-13,16,19,21H,3-4H2,1-2H3,(H,17,18)

> <INCHI_KEY>
BNLUQONOBPMVBG-UHFFFAOYSA-N

> <FORMULA>
C15H18O8

> <MOLECULAR_WEIGHT>
326.301

> <EXACT_MASS>
326.10016754

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.32532669755679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-2-hydroxy-4-methoxyphenyl]propanoic acid

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.3534831383333333

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.26242676932819

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.543042186371532

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8234249790887

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
76.20260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-2-hydroxy-4-methoxyphenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       0.303  -1.166   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.564  -4.680   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.377  -2.739   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.009  -5.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.540  -5.765   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.446  -7.011   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.819  -8.417   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.288  -8.578   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.382  -7.333   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.661  -9.985   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.566 -11.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.940 -12.638   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.845 -13.884   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.409 -12.799   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.724  -9.663   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.167  -4.358   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.698  -4.197   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.044  -2.739   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.364  -1.166   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   23                                             
CONECT    3    2    4   22                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9   13                                                  
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   11                                                            
CONECT   20    9   21                                                       
CONECT   21   20                                                            
CONECT   22    3                                                            
CONECT   23    2                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₈O₈

Average Mass

326.3010 Da

Monoisotopic Mass

326.10017 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(C=C(CCC(O)=O)C(O)=C1)C1OC(=O)C(C)(O)C1O

InChI Identifier

InChI=1S/C15H18O8/c1-15(21)13(19)12(23-14(15)20)8-5-7(3-4-11(17)18)9(16)6-10(8)22-2/h5-6,12-13,16,19,21H,3-4H2,1-2H3,(H,17,18)

InChI Key

BNLUQONOBPMVBG-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Gamma butyrolactone
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
1,2-diol
Lactone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Ether
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

22370372

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45360164

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Secodihydro-hydramicromelin B (NP0139485)

MOL for NP0139485 (Secodihydro-hydramicromelin B)

3D MOL for NP0139485 (Secodihydro-hydramicromelin B)

3D SDF for NP0139485 (Secodihydro-hydramicromelin B)

3D-SDF for NP0139485 (Secodihydro-hydramicromelin B)

PDB for NP0139485 (Secodihydro-hydramicromelin B)

3D PDB for NP0139485 (Secodihydro-hydramicromelin B)

SMILES for NP0139485 (Secodihydro-hydramicromelin B)

INCHI for NP0139485 (Secodihydro-hydramicromelin B)

Structure for NP0139485 (Secodihydro-hydramicromelin B)

3D Structure for NP0139485 (Secodihydro-hydramicromelin B)