Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:05:20 UTC

Update Date

2021-09-26 23:13:28 UTC

HMDB ID

HMDB0257230

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Rilmakalim

Description

1-[6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]pyrrolidin-2-one belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Based on a literature review very few articles have been published on 1-[6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]pyrrolidin-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Rilmakalim is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Rilmakalim is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112120052D          

 28 31  0  0  0  0            999 V2000
   -0.9966    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.5558    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  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
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END

HMDB0257230
     RDKit          3D
Rilmakalim
 51 54  0  0  0  0  0  0  0  0999 V2000
   -3.5731   -3.1887    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -2.1821    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -1.8787   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -2.7840    0.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -1.9413   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -2.4801   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946   -1.6755   -1.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -0.3605   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270    0.6351   -1.8967 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3352    0.1579   -3.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    2.0683   -2.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111    0.5759   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685    1.5104    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    1.4682    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    0.5219    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889   -0.4046   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966   -0.3693   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.1649   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -0.6260    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -0.0830    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    1.2549    0.6131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910    2.4696    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    3.4318    1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507    2.8401   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966    1.6973   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799    1.1531   -1.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -1.0275    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -0.3388    1.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844   -3.2032    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379   -4.2014    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154   -2.9954    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802   -2.7032   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -1.6033   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513   -0.9839   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -3.5206   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -2.1128   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803    2.2402    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129    2.2002    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    0.5258    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365   -1.1481   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -1.0902   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    1.2099   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    0.0133    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578    2.2600    2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    2.9168    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968    4.4162    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790    3.6434    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347    3.5534   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249    2.4622    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -1.5026    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584   -0.9859    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 27 28  1  0
 27  2  1  0
 19  5  1  0
 25 21  1  0
 17 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 27 50  1  0
 28 51  1  0
M  END


  Mrv1652309112120052D          

 28 31  0  0  0  0            999 V2000
   -0.9966    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.5558    0.0000 C   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  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  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
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257230

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2=C(C=C(C=C2)S(=O)(=O)C2=CC=CC=C2)C(C1O)N1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO5S/c1-21(2)20(24)19(22-12-6-9-18(22)23)16-13-15(10-11-17(16)27-21)28(25,26)14-7-4-3-5-8-14/h3-5,7-8,10-11,13,19-20,24H,6,9,12H2,1-2H3

> <INCHI_KEY>
LKAQWOWWTKFLNX-UHFFFAOYSA-N

> <FORMULA>
C21H23NO5S

> <MOLECULAR_WEIGHT>
401.48

> <EXACT_MASS>
401.129694019

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.83014305543003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]pyrrolidin-2-one

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.120762140666667

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.24247599770434

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3707163847113857

> <JCHEM_POLAR_SURFACE_AREA>
83.91000000000001

> <JCHEM_REFRACTIVITY>
104.48330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl]pyrrolidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257230
     RDKit          3D
Rilmakalim
 51 54  0  0  0  0  0  0  0  0999 V2000
   -3.5731   -3.1887    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -2.1821    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -1.8787   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -2.7840    0.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -1.9413   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -2.4801   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946   -1.6755   -1.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -0.3605   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270    0.6351   -1.8967 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3352    0.1579   -3.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    2.0683   -2.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111    0.5759   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685    1.5104    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    1.4682    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    0.5219    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889   -0.4046   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966   -0.3693   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.1649   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -0.6260    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -0.0830    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    1.2549    0.6131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910    2.4696    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    3.4318    1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507    2.8401   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966    1.6973   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799    1.1531   -1.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -1.0275    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -0.3388    1.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844   -3.2032    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379   -4.2014    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154   -2.9954    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802   -2.7032   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -1.6033   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513   -0.9839   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -3.5206   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -2.1128   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803    2.2402    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129    2.2002    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    0.5258    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365   -1.1481   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -1.0902   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    1.2099   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    0.0133    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578    2.2600    2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    2.9168    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968    4.4162    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790    3.6434    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347    3.5534   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249    2.4622    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -1.5026    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584   -0.9859    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 27 28  1  0
 27  2  1  0
 19  5  1  0
 25 21  1  0
 17 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 27 50  1  0
 28 51  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.860   0.677   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       5.335  -3.080   0.000  0.00  0.00           S+0
HETATM   13  O   UNK     0       4.565  -4.414   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.105  -1.746   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.246  -5.525   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.770  -6.990   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.770  -6.990   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.246  -5.525   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.711  -5.049   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.850  -1.037   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   28                                             
CONECT    3    2    4   27                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    5                                                       
CONECT   12   10   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21    4   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25                                                            
CONECT   27    3                                                            
CONECT   28    2                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0257230
HETATM    1  C1  UNL     1      -3.573  -3.189   0.987  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.655  -2.182   0.302  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.289  -1.879  -1.022  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.400  -2.784   0.051  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.386  -1.941  -0.391  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.566  -2.480  -1.247  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.595  -1.675  -1.713  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.635  -0.361  -1.306  1.00  0.00           C  
HETATM    9  S1  UNL     1       2.927   0.635  -1.897  1.00  0.00           S  
HETATM   10  O2  UNL     1       3.335   0.158  -3.278  1.00  0.00           O  
HETATM   11  O3  UNL     1       2.524   2.068  -2.045  1.00  0.00           O  
HETATM   12  C8  UNL     1       4.311   0.576  -0.834  1.00  0.00           C  
HETATM   13  C9  UNL     1       4.369   1.510   0.187  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.464   1.468   1.033  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.443   0.522   0.841  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.389  -0.405  -0.169  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.297  -0.369  -1.020  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.669   0.165  -0.444  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.345  -0.626   0.016  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.366  -0.083   0.934  1.00  0.00           C  
HETATM   21  N1  UNL     1      -1.762   1.255   0.613  1.00  0.00           N  
HETATM   22  C17 UNL     1      -1.491   2.470   1.410  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.597   3.432   1.023  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.351   2.840  -0.124  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.497   1.697  -0.527  1.00  0.00           C  
HETATM   26  O4  UNL     1      -2.380   1.153  -1.651  1.00  0.00           O  
HETATM   27  C21 UNL     1      -2.482  -1.027   1.220  1.00  0.00           C  
HETATM   28  O5  UNL     1      -3.717  -0.339   1.372  1.00  0.00           O  
HETATM   29  H1  UNL     1      -4.584  -3.203   0.535  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.138  -4.201   0.867  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.615  -2.995   2.090  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.880  -2.703  -1.430  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.491  -1.603  -1.729  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.951  -0.984  -0.891  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.519  -3.521  -1.556  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.325  -2.113  -2.377  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.580   2.240   0.309  1.00  0.00           H  
HETATM   38  H10 UNL     1       5.513   2.200   1.837  1.00  0.00           H  
HETATM   39  H11 UNL     1       7.280   0.526   1.525  1.00  0.00           H  
HETATM   40  H12 UNL     1       7.136  -1.148  -0.338  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.238  -1.090  -1.820  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.797   1.210  -0.189  1.00  0.00           H  
HETATM   43  H15 UNL     1      -0.797   0.013   1.916  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.458   2.260   2.477  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.542   2.917   1.012  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.197   4.416   0.699  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.279   3.643   1.870  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.535   3.553  -0.948  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.325   2.462   0.259  1.00  0.00           H  
HETATM   50  H22 UNL     1      -2.367  -1.503   2.247  1.00  0.00           H  
HETATM   51  H23 UNL     1      -4.458  -0.986   1.316  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   27
CONECT    3   32   33   34
CONECT    4    5
CONECT    5    6    6   19
CONECT    6    7   35
CONECT    7    8    8   36
CONECT    8    9   18
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   13   17
CONECT   13   14   37
CONECT   14   15   15   38
CONECT   15   16   39
CONECT   16   17   17   40
CONECT   17   41
CONECT   18   19   19   42
CONECT   19   20
CONECT   20   21   27   43
CONECT   21   22   25
CONECT   22   23   44   45
CONECT   23   24   46   47
CONECT   24   25   48   49
CONECT   25   26   26
CONECT   27   28   50
CONECT   28   51
END

HMDB0257230
     RDKit          3D
Rilmakalim
 51 54  0  0  0  0  0  0  0  0999 V2000
   -3.5731   -3.1887    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -2.1821    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891   -1.8787   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -2.7840    0.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -1.9413   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -2.4801   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946   -1.6755   -1.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -0.3605   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270    0.6351   -1.8967 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3352    0.1579   -3.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    2.0683   -2.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111    0.5759   -0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685    1.5104    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    1.4682    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    0.5219    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889   -0.4046   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966   -0.3693   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.1649   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -0.6260    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664   -0.0830    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    1.2549    0.6131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4910    2.4696    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    3.4318    1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3507    2.8401   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966    1.6973   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799    1.1531   -1.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4819   -1.0275    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -0.3388    1.3725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844   -3.2032    0.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379   -4.2014    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154   -2.9954    2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802   -2.7032   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -1.6033   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513   -0.9839   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -3.5206   -1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245   -2.1128   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5803    2.2402    0.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5129    2.2002    1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    0.5258    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365   -1.1481   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -1.0902   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    1.2099   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    0.0133    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578    2.2600    2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5423    2.9168    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1968    4.4162    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790    3.6434    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5347    3.5534   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249    2.4622    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3665   -1.5026    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4584   -0.9859    1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 27 28  1  0
 27  2  1  0
 19  5  1  0
 25 21  1  0
 17 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 24 48  1  0
 24 49  1  0
 27 50  1  0
 28 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[6-(Benzenesulphonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]pyrrolidin-2-one	Generator

Chemical Formula

C₂₁H₂₃NO₅S

Average Molecular Weight

401.48

Monoisotopic Molecular Weight

401.129694019

IUPAC Name

1-[6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]pyrrolidin-2-one

Traditional Name

1-[6-(benzenesulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl]pyrrolidin-2-one

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=C(C=C(C=C2)S(=O)(=O)C2=CC=CC=C2)C(C1O)N1CCCC1=O

InChI Identifier

InChI=1S/C21H23NO5S/c1-21(2)20(24)19(22-12-6-9-18(22)23)16-13-15(10-11-17(16)27-21)28(25,26)14-7-4-3-5-8-14/h3-5,7-8,10-11,13,19-20,24H,6,9,12H2,1-2H3

InChI Key

LKAQWOWWTKFLNX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Benzenesulfonyl group
Alkyl aryl ether
Benzenoid
N-alkylpyrrolidine
2-pyrrolidone
Pyrrolidone
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Sulfonyl
Sulfone
Pyrrolidine
Secondary alcohol
Lactam
Carboxamide group
Oxacycle
Azacycle
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.91	ALOGPS
logP	2.12	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	13.24	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.91 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104.48 m³·mol⁻¹	ChemAxon
Polarizability	40.83 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	190.057	30932474
DeepCCS	[M-H]-	187.699	30932474
DeepCCS	[M-2H]-	221.731	30932474
DeepCCS	[M+Na]+	196.941	30932474
AllCCS	[M+H]+	194.0	32859911
AllCCS	[M+H-H2O]+	191.4	32859911
AllCCS	[M+NH4]+	196.5	32859911
AllCCS	[M+Na]+	197.1	32859911
AllCCS	[M-H]-	192.6	32859911
AllCCS	[M+Na-2H]-	192.7	32859911
AllCCS	[M+HCOO]-	192.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rilmakalim	CC1(C)OC2=C(C=C(C=C2)S(=O)(=O)C2=CC=CC=C2)C(C1O)N1CCCC1=O	5212.0	Standard polar	33892256
Rilmakalim	CC1(C)OC2=C(C=C(C=C2)S(=O)(=O)C2=CC=CC=C2)C(C1O)N1CCCC1=O	3370.4	Standard non polar	33892256
Rilmakalim	CC1(C)OC2=C(C=C(C=C2)S(=O)(=O)C2=CC=CC=C2)C(C1O)N1CCCC1=O	3454.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Rilmakalim GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ou-1429000000-3cf0980e176c6ecc8911	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rilmakalim GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rilmakalim GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rilmakalim GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8062968

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9887295

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Rilmakalim (HMDB0257230)

MOL for HMDB0257230 (Rilmakalim)

3D MOL for HMDB0257230 (Rilmakalim)

3D SDF for HMDB0257230 (Rilmakalim)

3D-SDF for HMDB0257230 (Rilmakalim)

PDB for HMDB0257230 (Rilmakalim)

3D PDB for HMDB0257230 (Rilmakalim)

SMILES for HMDB0257230 (Rilmakalim)

INCHI for HMDB0257230 (Rilmakalim)

Structure for HMDB0257230 (Rilmakalim)

3D Structure for HMDB0257230 (Rilmakalim)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra