NP-MRD: Showing NP-Card for 5-Carboxymethyl-2-propylchromone (NP0006532)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 03:31:20 UTC

Updated at

2021-07-15 16:55:05 UTC

NP-MRD ID

NP0006532

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-Carboxymethyl-2-propylchromone

Provided By

NPAtlas

Description

5-Carboxymethyl-2-propylchromone belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. 5-Carboxymethyl-2-propylchromone is found in Streptomyces. 5-Carboxymethyl-2-propylchromone was first documented in 2006 (PMID: 16931423). Based on a literature review very few articles have been published on 5-carboxymethyl-2-propylchromone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118283D          

 32 33  0  0  0  0            999 V2000
   -4.1092    0.0603   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -0.7189    0.5619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1944   -0.1404    1.5967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8107   -0.1556    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    0.3216    1.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    0.2809    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.7233    2.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -0.2330    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -0.2730   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    0.1031    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    0.1403    1.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337    0.4894   -0.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.8707    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.8062   -1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -1.2468   -2.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -1.2084   -1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -0.6927   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -0.6361   -0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0691    0.5902   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384    0.8774   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -0.6001   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484   -1.7773    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1844   -0.7361    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -0.7751    2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112    0.8972    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    0.7162    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9027    1.8202   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    0.9788    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790    0.0485   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   -0.8285   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -1.6510   -3.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -1.5739   -2.4604 H   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 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  4  1  0  0  0  0
 17  8  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  5 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END

     RDKit          3D

 32 33  0  0  0  0  0  0  0  0999 V2000
   -4.1092    0.0603   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -0.7189    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944   -0.1404    1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -0.1556    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    0.3216    1.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    0.2809    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.7233    2.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -0.2330    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -0.2730   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    0.1031    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    0.1403    1.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337    0.4894   -0.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.8707    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.8062   -1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -1.2468   -2.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -1.2084   -1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -0.6927   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -0.6361   -0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0691    0.5902   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384    0.8774   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -0.6001   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484   -1.7773    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1844   -0.7361    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -0.7751    2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112    0.8972    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    0.7162    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9027    1.8202   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    0.9788    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790    0.0485   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   -0.8285   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -1.6510   -3.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -1.5739   -2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  4  1  0
 17  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END


  Mrv1652306242118283D          

 32 33  0  0  0  0            999 V2000
   -4.1092    0.0603   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -0.7189    0.5619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1944   -0.1404    1.5967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8107   -0.1556    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    0.3216    1.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    0.2809    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.7233    2.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -0.2330    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -0.2730   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    0.1031    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    0.1403    1.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337    0.4894   -0.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.8707    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.8062   -1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -1.2468   -2.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -1.2084   -1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -0.6927   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -0.6361   -0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0691    0.5902   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384    0.8774   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -0.6001   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484   -1.7773    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1844   -0.7361    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -0.7751    2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112    0.8972    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    0.7162    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9027    1.8202   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    0.9788    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790    0.0485   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   -0.8285   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -1.6510   -3.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -1.5739   -2.4604 H   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 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  4  1  0  0  0  0
 17  8  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  5 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006532

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(C(=O)OC([H])([H])[H])=C2C(=O)C([H])=C(OC2=C1[H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O4/c1-3-5-9-8-11(15)13-10(14(16)17-2)6-4-7-12(13)18-9/h4,6-8H,3,5H2,1-2H3

> <INCHI_KEY>
IPIFNMAPFARTJC-UHFFFAOYSA-N

> <FORMULA>
C14H14O4

> <MOLECULAR_WEIGHT>
246.262

> <EXACT_MASS>
246.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.90379088685055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-oxo-2-propyl-4H-chromene-5-carboxylate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.8421212933333333

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.615656257327519

> <JCHEM_PKA_STRONGEST_BASIC>
-5.328097099774952

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
68.25750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-oxo-2-propylchromene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 32 33  0  0  0  0  0  0  0  0999 V2000
   -4.1092    0.0603   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -0.7189    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944   -0.1404    1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -0.1556    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    0.3216    1.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    0.2809    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.7233    2.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -0.2330    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -0.2730   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    0.1031    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    0.1403    1.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337    0.4894   -0.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.8707    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.8062   -1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -1.2468   -2.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -1.2084   -1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -0.6927   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -0.6361   -0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0691    0.5902   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384    0.8774   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -0.6001   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484   -1.7773    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1844   -0.7361    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -0.7751    2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112    0.8972    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    0.7162    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9027    1.8202   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    0.9788    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790    0.0485   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   -0.8285   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -1.6510   -3.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -1.5739   -2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  4  1  0
 17  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  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      -4.109   0.060  -0.735  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.138  -0.719   0.562  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.194  -0.140   1.597  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.811  -0.156   1.105  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.799   0.322   1.883  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.495   0.281   1.363  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.435   0.723   2.070  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.731  -0.233   0.093  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.988  -0.273  -0.420  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.199   0.103   0.267  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.399   0.140   1.465  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.334   0.489  -0.516  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.552   0.871   0.094  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.141  -0.806  -1.734  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.058  -1.247  -2.410  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.209  -1.208  -1.891  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.385  -0.693  -0.615  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.565  -0.636  -0.096  0.00  0.00           O+0
HETATM   19  H   UNK     0      -5.069   0.590  -0.898  0.00  0.00           H+0
HETATM   20  H   UNK     0      -3.338   0.877  -0.649  0.00  0.00           H+0
HETATM   21  H   UNK     0      -3.869  -0.600  -1.590  0.00  0.00           H+0
HETATM   22  H   UNK     0      -3.848  -1.777   0.333  0.00  0.00           H+0
HETATM   23  H   UNK     0      -5.184  -0.736   0.920  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.286  -0.775   2.497  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.511   0.897   1.776  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.958   0.716   2.854  0.00  0.00           H+0
HETATM   27  H   UNK     0       5.903   1.820  -0.382  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.452   0.979   1.194  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.279   0.049  -0.123  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.155  -0.829  -2.130  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.224  -1.651  -3.422  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.071  -1.574  -2.460  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    1    3   22   23                                             
CONECT    3    2    4   24   25                                             
CONECT    4    3    5   18                                                  
CONECT    5    4    6   26                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   17                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   27   28   29                                             
CONECT   14    9   15   30                                                  
CONECT   15   14   16   31                                                  
CONECT   16   15   17   32                                                  
CONECT   17   16   18    8                                                  
CONECT   18   17    4                                                       
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    2                                                            
CONECT   23    2                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    5                                                            
CONECT   27   13                                                            
CONECT   28   13                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   16                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

RDKit          3D

32 33  0  0  0  0  0  0  0  0999 V2000
   -4.1092    0.0603   -0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -0.7189    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1944   -0.1404    1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -0.1556    1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989    0.3216    1.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    0.2809    1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    0.7233    2.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -0.2330    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -0.2730   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    0.1031    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    0.1403    1.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337    0.4894   -0.5163 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.8707    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.8062   -1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -1.2468   -2.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -1.2084   -1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -0.6927   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -0.6361   -0.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0691    0.5902   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384    0.8774   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689   -0.6001   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484   -1.7773    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1844   -0.7361    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -0.7751    2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5112    0.8972    1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    0.7162    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9027    1.8202   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    0.9788    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790    0.0485   -0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   -0.8285   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -1.6510   -3.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -1.5739   -2.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  4  1  0
 17  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  5 26  1  0
 13 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 4-oxo-2-propyl-4H-chromene-5-carboxylic acid	Generator

Chemical Formula

C₁₄H₁₄O₄

Average Mass

246.2620 Da

Monoisotopic Mass

246.08921 Da

IUPAC Name

methyl 4-oxo-2-propyl-4H-chromene-5-carboxylate

Traditional Name

methyl 4-oxo-2-propylchromene-5-carboxylate

CAS Registry Number

Not Available

SMILES

CCCC1=CC(=O)C2=C(C=CC=C2O1)C(=O)OC

InChI Identifier

InChI=1S/C14H14O4/c1-3-5-9-8-11(15)13-10(14(16)17-2)6-4-7-12(13)18-9/h4,6-8H,3,5H2,1-2H3

InChI Key

IPIFNMAPFARTJC-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
Streptomyces	NPAtlas	16931423

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Methyl ester
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.68	ALOGPS
logP	2.84	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	14.62	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	68.26 m³·mol⁻¹	ChemAxon
Polarizability	25.9 Å³	ChemAxon
Number of Rings	2	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

NPA018387

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435747

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588214

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang YF, Tian L, Sun Y, Pei YH: Two new compounds from marine Streptomyces sp. FX-58. J Asian Nat Prod Res. 2006 Sep;8(6):495-8. doi: 10.1080/10286020500172285. [PubMed:16931423 ]

Showing NP-Card for 5-Carboxymethyl-2-propylchromone (NP0006532)

MOL for NP0006532 (5-Carboxymethyl-2-propylchromone)

3D MOL for NP0006532 (5-Carboxymethyl-2-propylchromone)

3D SDF for NP0006532 (5-Carboxymethyl-2-propylchromone)

3D-SDF for NP0006532 (5-Carboxymethyl-2-propylchromone)

PDB for NP0006532 (5-Carboxymethyl-2-propylchromone)

3D PDB for NP0006532 (5-Carboxymethyl-2-propylchromone)

SMILES for NP0006532 (5-Carboxymethyl-2-propylchromone)

INCHI for NP0006532 (5-Carboxymethyl-2-propylchromone)

Structure for NP0006532 (5-Carboxymethyl-2-propylchromone)

3D Structure for NP0006532 (5-Carboxymethyl-2-propylchromone)