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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:52 UTC

HMDB ID

HMDB0015138

Secondary Accession Numbers

HMDB15138

Metabolite Identification

Common Name

Cromoglicic acid

Description

Cromoglicic acid is only found in individuals that have used or taken this drug. It is a chromone complex that acts by inhibiting the release of chemical mediators from sensitized mast cells. It is used in the prophylactic treatment of both allergic and exercise-induced asthma, but does not affect an established asthmatic attack. [PubChem]Cromoglicate inhibits degranulation of mast cells, subsequently preventing the release of histamine and slow-reacting substance of anaphylaxis (SRS-A), mediators of type I allergic reactions. Cromoglicate also may reduce the release of inflammatory leukotrienes. Cromoglicate may act by inhibiting calcium influx.

Structure

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


  Mrv0541 04191212162D          

 34 37  0  0  0  0            999 V2000
   -1.4036   -3.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -4.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -4.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969   -3.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -5.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -5.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -5.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -5.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -5.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026   -5.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -3.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -3.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -3.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855   -3.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474   -6.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4453   -5.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058   -3.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -3.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -6.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -5.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -2.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -2.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -5.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -5.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -4.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -4.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10 16  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 13  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 16 22  1  0  0  0  0
 17  1  2  0  0  0  0
 18  5  2  0  0  0  0
 19 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 27  1  0  0  0  0
 23 13  2  0  0  0  0
 24 12  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28  8  1  0  0  0  0
 29 31  2  0  0  0  0
 30 25  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 15  2  0  0  0  0
 34 16  2  0  0  0  0
  8  7  1  0  0  0  0
 28 32  2  0  0  0  0
 11 29  1  0  0  0  0
  9  6  2  0  0  0  0
M  END

HMDB0015138
     RDKit          3D
Cromoglicic acid
 50 53  0  0  0  0  0  0  0  0999 V2000
   -8.3175    0.5097   -2.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0294    0.8582   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0045    1.4167   -0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6707    0.6620   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983    0.1073   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097   -0.0780   -1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192   -0.5955   -2.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118    0.3124   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964    0.1393    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -0.3968   -0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269   -0.8013   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -1.9420    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -1.6383    1.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -2.3913   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785   -1.6169   -0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -0.9653    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -0.9599    1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541   -0.2425    2.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391    0.4577    1.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219    0.4789    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.1513   -0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694    1.1890   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    1.9655   -2.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272    1.9796   -3.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1994    2.6702   -1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613    0.5059   -2.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631   -0.2043   -1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892   -0.8587   -2.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -0.2405   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819    0.5554    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975    1.1017    2.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669    1.2710    1.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153    0.8624    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3410    1.0232    0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0904    1.2952    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9786   -0.1880   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    0.1072   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -1.0825   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -2.7782   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383   -2.4017    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -3.3855    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -2.7203   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -1.5178    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -0.2560    3.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952    1.0244    2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0567    2.2404   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    0.5273   -3.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    0.4855    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    1.4237    3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721    1.7020    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 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  2  0
 23 25  1  0
 22 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  9 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34  4  1  0
 33  8  1  0
 29 16  1  0
 29 20  2  0
  3 35  1  0
  5 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 25 46  1  0
 26 47  1  0
 30 48  1  0
 31 49  1  0
 32 50  1  0
M  END


  Mrv0541 04191212162D          

 34 37  0  0  0  0            999 V2000
   -1.4036   -3.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -4.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255   -4.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969   -3.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -5.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -5.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0073   -4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -5.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302   -5.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -5.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026   -5.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -3.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -3.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -3.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855   -3.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474   -6.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4453   -5.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058   -3.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -3.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -6.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234   -5.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -2.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1542   -2.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -5.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -5.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -4.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -4.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10 16  1  0  0  0  0
 11 10  2  0  0  0  0
 12  2  1  0  0  0  0
 13  6  1  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 16 22  1  0  0  0  0
 17  1  2  0  0  0  0
 18  5  2  0  0  0  0
 19 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 27  1  0  0  0  0
 23 13  2  0  0  0  0
 24 12  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28  8  1  0  0  0  0
 29 31  2  0  0  0  0
 30 25  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 15  2  0  0  0  0
 34 16  2  0  0  0  0
  8  7  1  0  0  0  0
 28 32  2  0  0  0  0
 11 29  1  0  0  0  0
  9  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015138

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O)COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)

> <INCHI_KEY>
IMZMKUWMOSJXDT-UHFFFAOYSA-N

> <FORMULA>
C23H16O11

> <MOLECULAR_WEIGHT>
468.3665

> <EXACT_MASS>
468.069261354

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
44.380974512822675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{3-[(2-carboxy-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.4770116999999996

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3784796797980388

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7736034775327054

> <JCHEM_PKA_STRONGEST_BASIC>
-3.392627216117863

> <JCHEM_POLAR_SURFACE_AREA>
165.89

> <JCHEM_REFRACTIVITY>
114.10670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cromoglicic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015138
     RDKit          3D
Cromoglicic acid
 50 53  0  0  0  0  0  0  0  0999 V2000
   -8.3175    0.5097   -2.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0294    0.8582   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0045    1.4167   -0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6707    0.6620   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983    0.1073   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097   -0.0780   -1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192   -0.5955   -2.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118    0.3124   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964    0.1393    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -0.3968   -0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269   -0.8013   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -1.9420    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -1.6383    1.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -2.3913   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785   -1.6169   -0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -0.9653    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -0.9599    1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541   -0.2425    2.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391    0.4577    1.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219    0.4789    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.1513   -0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694    1.1890   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    1.9655   -2.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272    1.9796   -3.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1994    2.6702   -1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613    0.5059   -2.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631   -0.2043   -1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892   -0.8587   -2.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -0.2405   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819    0.5554    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975    1.1017    2.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669    1.2710    1.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153    0.8624    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3410    1.0232    0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0904    1.2952    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9786   -0.1880   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    0.1072   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -1.0825   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -2.7782   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383   -2.4017    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -3.3855    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -2.7203   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -1.5178    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -0.2560    3.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952    1.0244    2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0567    2.2404   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    0.5273   -3.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    0.4855    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    1.4237    3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721    1.7020    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 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  2  0
 23 25  1  0
 22 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  9 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34  4  1  0
 33  8  1  0
 29 16  1  0
 29 20  2  0
  3 35  1  0
  5 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 25 46  1  0
 26 47  1  0
 30 48  1  0
 31 49  1  0
 32 50  1  0
M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      -2.620  -7.347   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.968  -9.636   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.305  -8.096   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.968  -8.096   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.021  -7.262   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.347  -9.561   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.620 -10.406   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.305  -9.636   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.347  -8.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.705  -8.032   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.716  -9.572   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.283 -10.406   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.695 -10.331   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.032 -10.331   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.032  -7.326   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.369  -7.294   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.620  -5.807   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.000  -5.722   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.315 -11.946   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.031  -9.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.011  -5.786   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.358  -5.754   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.695 -11.871   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.577  -9.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.695  -5.775   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.348  -5.016   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.021  -4.984   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.032 -10.406   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.390 -10.374   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.695  -7.315   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.042  -9.604   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.358  -9.636   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.358  -8.096   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.042  -8.064   0.000  0.00  0.00           C+0
CONECT    1    3    4   17                                                  
CONECT    2    4    7   12                                                  
CONECT    3    1    8   15                                                  
CONECT    4    2    1                                                       
CONECT    5   10    9   18                                                  
CONECT    6   14   13    9                                                  
CONECT    7    2    8                                                       
CONECT    8    3   28    7                                                  
CONECT    9    5    6                                                       
CONECT   10    5   16   11                                                  
CONECT   11   10   14   29                                                  
CONECT   12    2   19   24                                                  
CONECT   13    6   20   23                                                  
CONECT   14    6   11                                                       
CONECT   15    3   21   33                                                  
CONECT   16   10   22   34                                                  
CONECT   17    1                                                            
CONECT   18    5                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   15   26                                                       
CONECT   22   16   27                                                       
CONECT   23   13                                                            
CONECT   24   12                                                            
CONECT   25   26   27   30                                                  
CONECT   26   25   21                                                       
CONECT   27   22   25                                                       
CONECT   28    8   32                                                       
CONECT   29   31   11                                                       
CONECT   30   25                                                            
CONECT   31   29   34                                                       
CONECT   32   33   28                                                       
CONECT   33   32   15                                                       
CONECT   34   31   16                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0015138
HETATM    1  O1  UNL     1      -8.318   0.510  -2.845  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.029   0.858  -1.684  1.00  0.00           C  
HETATM    3  O2  UNL     1      -9.005   1.417  -0.886  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.671   0.662  -1.214  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.698   0.107  -2.004  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.410  -0.078  -1.556  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.519  -0.595  -2.305  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.112   0.312  -0.274  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.796   0.139   0.227  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.889  -0.397  -0.568  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.627  -0.801  -0.702  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.117  -1.942   0.157  1.00  0.00           C  
HETATM   13  O5  UNL     1      -0.192  -1.638   1.463  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.208  -2.391  -0.379  1.00  0.00           C  
HETATM   15  O6  UNL     1       2.278  -1.617  -0.324  1.00  0.00           O  
HETATM   16  C10 UNL     1       3.142  -0.965   0.429  1.00  0.00           C  
HETATM   17  C11 UNL     1       3.097  -0.960   1.796  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.054  -0.242   2.516  1.00  0.00           C  
HETATM   19  C13 UNL     1       5.039   0.458   1.883  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.122   0.479   0.486  1.00  0.00           C  
HETATM   21  O7  UNL     1       6.068   1.151  -0.114  1.00  0.00           O  
HETATM   22  C15 UNL     1       6.169   1.189  -1.410  1.00  0.00           C  
HETATM   23  C16 UNL     1       7.260   1.965  -2.058  1.00  0.00           C  
HETATM   24  O8  UNL     1       7.327   1.980  -3.306  1.00  0.00           O  
HETATM   25  O9  UNL     1       8.199   2.670  -1.336  1.00  0.00           O  
HETATM   26  C17 UNL     1       5.261   0.506  -2.182  1.00  0.00           C  
HETATM   27  C18 UNL     1       4.263  -0.204  -1.570  1.00  0.00           C  
HETATM   28  O10 UNL     1       3.389  -0.859  -2.202  1.00  0.00           O  
HETATM   29  C19 UNL     1       4.160  -0.240  -0.179  1.00  0.00           C  
HETATM   30  C20 UNL     1      -2.582   0.555   1.515  1.00  0.00           C  
HETATM   31  C21 UNL     1      -3.598   1.102   2.251  1.00  0.00           C  
HETATM   32  C22 UNL     1      -4.867   1.271   1.775  1.00  0.00           C  
HETATM   33  C23 UNL     1      -5.115   0.862   0.480  1.00  0.00           C  
HETATM   34  O11 UNL     1      -6.341   1.023   0.012  1.00  0.00           O  
HETATM   35  H1  UNL     1      -9.090   1.295   0.103  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.979  -0.188  -3.014  1.00  0.00           H  
HETATM   37  H3  UNL     1       0.058   0.107  -0.543  1.00  0.00           H  
HETATM   38  H4  UNL     1      -0.346  -1.082  -1.778  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.866  -2.778  -0.046  1.00  0.00           H  
HETATM   40  H6  UNL     1      -0.238  -2.402   2.092  1.00  0.00           H  
HETATM   41  H7  UNL     1       1.431  -3.385   0.125  1.00  0.00           H  
HETATM   42  H8  UNL     1       1.027  -2.720  -1.452  1.00  0.00           H  
HETATM   43  H9  UNL     1       2.325  -1.518   2.356  1.00  0.00           H  
HETATM   44  H10 UNL     1       3.995  -0.256   3.580  1.00  0.00           H  
HETATM   45  H11 UNL     1       5.795   1.024   2.442  1.00  0.00           H  
HETATM   46  H12 UNL     1       9.057   2.240  -0.984  1.00  0.00           H  
HETATM   47  H13 UNL     1       5.332   0.527  -3.263  1.00  0.00           H  
HETATM   48  H14 UNL     1      -1.597   0.485   2.001  1.00  0.00           H  
HETATM   49  H15 UNL     1      -3.385   1.424   3.283  1.00  0.00           H  
HETATM   50  H16 UNL     1      -5.672   1.702   2.352  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   35
CONECT    4    5    5   34
CONECT    5    6   36
CONECT    6    7    7    8
CONECT    8    9    9   33
CONECT    9   10   30
CONECT   10   11
CONECT   11   12   37   38
CONECT   12   13   14   39
CONECT   13   40
CONECT   14   15   41   42
CONECT   15   16
CONECT   16   17   17   29
CONECT   17   18   43
CONECT   18   19   19   44
CONECT   19   20   45
CONECT   20   21   29   29
CONECT   21   22
CONECT   22   23   26   26
CONECT   23   24   24   25
CONECT   25   46
CONECT   26   27   47
CONECT   27   28   28   29
CONECT   30   31   31   48
CONECT   31   32   49
CONECT   32   33   33   50
CONECT   33   34
END

HMDB0015138
     RDKit          3D
Cromoglicic acid
 50 53  0  0  0  0  0  0  0  0999 V2000
   -8.3175    0.5097   -2.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0294    0.8582   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0045    1.4167   -0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6707    0.6620   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983    0.1073   -2.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4097   -0.0780   -1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192   -0.5955   -2.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118    0.3124   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964    0.1393    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -0.3968   -0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269   -0.8013   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1170   -1.9420    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -1.6383    1.4634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -2.3913   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785   -1.6169   -0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -0.9653    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -0.9599    1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541   -0.2425    2.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391    0.4577    1.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219    0.4789    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.1513   -0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694    1.1890   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    1.9655   -2.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272    1.9796   -3.3061 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1994    2.6702   -1.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2613    0.5059   -2.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631   -0.2043   -1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892   -0.8587   -2.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -0.2405   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819    0.5554    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975    1.1017    2.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669    1.2710    1.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153    0.8624    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3410    1.0232    0.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0904    1.2952    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9786   -0.1880   -3.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    0.1072   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -1.0825   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -2.7782   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383   -2.4017    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305   -3.3855    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -2.7203   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -1.5178    2.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946   -0.2560    3.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952    1.0244    2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0567    2.2404   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    0.5273   -3.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    0.4855    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    1.4237    3.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6721    1.7020    2.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  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  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 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  2  0
 23 25  1  0
 22 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  9 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34  4  1  0
 33  8  1  0
 29 16  1  0
 29 20  2  0
  3 35  1  0
  5 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 14 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 25 46  1  0
 26 47  1  0
 30 48  1  0
 31 49  1  0
 32 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-[3-(2-Carboxy-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylic acid	ChEBI
Acide cromoglicique	ChEBI
Acido cromoglicico	ChEBI
Acidum cromoglicicum	ChEBI
Cromolyn	ChEBI
Cromo-comod	Kegg
5-[3-(2-Carboxy-4-oxo-4H-5-chromenyloxy)-2-hydroxypropoxy]-4-oxo-4H-2-chromenecarboxylate	Generator
Cromoglicate	Generator
Cromoglycate	HMDB
Aarane	HMDB
Bicromat spray	HMDB
Cromoglycate, sodium	HMDB
Disodium cromoglycate	HMDB
Intal	HMDB
Opticrom	HMDB
Vicrom	HMDB
Cromolyn sodium	HMDB
FPL 670	HMDB
Lomudal	HMDB
Nalcrom	HMDB
Sodium cromoglycate	HMDB
Cromoglycate, disodium	HMDB
Cromoglycic acid	HMDB
FPL-670	HMDB
Acid, cromoglicic	HMDB
Acid, cromoglycic	HMDB
Nasalcrom	HMDB
Cromoglicic acid	ChEBI

Chemical Formula

C₂₃H₁₆O₁₁

Average Molecular Weight

468.3665

Monoisotopic Molecular Weight

468.069261354

IUPAC Name

5-{3-[(2-carboxy-4-oxo-4H-chromen-5-yl)oxy]-2-hydroxypropoxy}-4-oxo-4H-chromene-2-carboxylic acid

Traditional Name

cromoglicic acid

CAS Registry Number

16110-51-3

SMILES

OC(COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O)COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O

InChI Identifier

InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)

InChI Key

IMZMKUWMOSJXDT-UHFFFAOYSA-N

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
Alkyl aryl ether
Pyranone
Dicarboxylic acid or derivatives
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous ester
Secondary alcohol
Oxacycle
Ether
Carboxylic acid
Carboxylic acid derivative
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dicarboxylic acid (CHEBI:59773 )
chromones (CHEBI:59773 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015138)

Source

Exogenous

Exogenous (HMDB: HMDB0015138)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	241 - 242 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.036 g/L	Not Available
LogP	1.6	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	1.84	ALOGPS
logP	1.48	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	114.11 m³·mol⁻¹	ChemAxon
Polarizability	44.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	207.521	31661259
DarkChem	[M-H]-	202.113	31661259
DeepCCS	[M+H]+	197.896	30932474
DeepCCS	[M-H]-	195.501	30932474
DeepCCS	[M-2H]-	228.384	30932474
DeepCCS	[M+Na]+	203.809	30932474
AllCCS	[M+H]+	203.1	32859911
AllCCS	[M+H-H2O]+	200.9	32859911
AllCCS	[M+NH4]+	205.1	32859911
AllCCS	[M+Na]+	205.7	32859911
AllCCS	[M-H]-	200.6	32859911
AllCCS	[M+Na-2H]-	200.6	32859911
AllCCS	[M+HCOO]-	200.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cromoglicic acid	OC(COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O)COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O	5316.5	Standard polar	33892256
Cromoglicic acid	OC(COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O)COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O	3755.7	Standard non polar	33892256
Cromoglicic acid	OC(COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O)COC1=CC=CC2=C1C(=O)C=C(O2)C(O)=O	4427.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cromoglicic acid,1TMS,isomer #1	C[Si](C)(C)OC(COC1=CC=CC2=C1C(=O)C=C(C(=O)O)O2)COC1=CC=CC2=C1C(=O)C=C(C(=O)O)O2	4538.1	Semi standard non polar	33892256
Cromoglicic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(=O)C2=C(OCC(O)COC3=CC=CC4=C3C(=O)C=C(C(=O)O)O4)C=CC=C2O1	4561.8	Semi standard non polar	33892256
Cromoglicic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)C2=C(OCC(COC3=CC=CC4=C3C(=O)C=C(C(=O)O)O4)O[Si](C)(C)C)C=CC=C2O1	4455.5	Semi standard non polar	33892256
Cromoglicic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(=O)C2=C(OCC(O)COC3=CC=CC4=C3C(=O)C=C(C(=O)O[Si](C)(C)C)O4)C=CC=C2O1	4423.1	Semi standard non polar	33892256
Cromoglicic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(=O)C2=C(OCC(COC3=CC=CC4=C3C(=O)C=C(C(=O)O[Si](C)(C)C)O4)O[Si](C)(C)C)C=CC=C2O1	4289.0	Semi standard non polar	33892256
Cromoglicic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(COC1=CC=CC2=C1C(=O)C=C(C(=O)O)O2)COC1=CC=CC2=C1C(=O)C=C(C(=O)O)O2	4820.1	Semi standard non polar	33892256
Cromoglicic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C2=C(OCC(O)COC3=CC=CC4=C3C(=O)C=C(C(=O)O)O4)C=CC=C2O1	4748.8	Semi standard non polar	33892256
Cromoglicic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C2=C(OCC(COC3=CC=CC4=C3C(=O)C=C(C(=O)O)O4)O[Si](C)(C)C(C)(C)C)C=CC=C2O1	4899.6	Semi standard non polar	33892256
Cromoglicic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C2=C(OCC(O)COC3=CC=CC4=C3C(=O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)O4)C=CC=C2O1	4846.9	Semi standard non polar	33892256
Cromoglicic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(=O)C2=C(OCC(COC3=CC=CC4=C3C(=O)C=C(C(=O)O[Si](C)(C)C(C)(C)C)O4)O[Si](C)(C)C(C)(C)C)C=CC=C2O1	5034.8	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 - Cromoglicic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pba-0596500000-93b57c77aba43e672f0f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cromoglicic acid GC-MS (3 TMS) - 70eV, Positive	splash10-00xr-4030029000-8cee526b514f9030027d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cromoglicic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cromoglicic acid LC-ESI-QTOF , positive-QTOF	splash10-014i-0000900000-b29947fd1c55b6bb244e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cromoglicic acid LC-ESI-QTOF , positive-QTOF	splash10-06r2-0090000000-14c9cd86f6f2c6066ed8	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cromoglicic acid LC-ESI-QTOF , positive-QTOF	splash10-0a4j-0090000000-28843e4d8ab22e289734	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cromoglicic acid LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0390000000-3f291eddb35619c6f657	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cromoglicic acid LC-ESI-QTOF , positive-QTOF	splash10-0a4i-1970000000-3eb328adfc6464d47d0a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cromoglicic acid 50V, Positive-QTOF	splash10-0a4i-1970000000-3eb328adfc6464d47d0a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cromoglicic acid 50V, Positive-QTOF	splash10-0a4i-1970000000-7693f4b629cdd5b2cc12	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cromoglicic acid 50V, Positive-QTOF	splash10-0a4i-1970000000-8acb2ff2aa9f946c965e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cromoglicic acid 30V, Positive-QTOF	splash10-0a4j-0090000000-28843e4d8ab22e289734	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cromoglicic acid 40V, Positive-QTOF	splash10-0a4i-0390000000-3f291eddb35619c6f657	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cromoglicic acid 20V, Positive-QTOF	splash10-06r2-0090000000-14c9cd86f6f2c6066ed8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cromoglicic acid 10V, Positive-QTOF	splash10-014i-0000900000-b29947fd1c55b6bb244e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cromoglicic acid 10V, Negative-QTOF	splash10-066r-0040900000-5470e8167deb6420a80d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cromoglicic acid 20V, Negative-QTOF	splash10-0a4i-0390200000-ee133f6c3b06c2f3d6dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cromoglicic acid 40V, Negative-QTOF	splash10-01p9-0920000000-cd6dad6d34c8953cb0f1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cromoglicic acid 10V, Negative-QTOF	splash10-004i-0009100000-980321ff92418fa36e15	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cromoglicic acid 20V, Negative-QTOF	splash10-004i-0029200000-1384911135e07db91abb	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cromoglicic acid 40V, Negative-QTOF	splash10-03fs-2944000000-71e889679bc8f1cbbb34	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cromoglicic acid 10V, Positive-QTOF	splash10-0uxr-0010900000-333b6bbaebdefd98cb8a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cromoglicic acid 20V, Positive-QTOF	splash10-0udi-0040900000-549295824b43e7326954	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cromoglicic acid 40V, Positive-QTOF	splash10-004r-0829000000-75589226ac0f3652f3f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cromoglicic acid 10V, Positive-QTOF	splash10-03xs-0090400000-48554858774d38efc161	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cromoglicic acid 20V, Positive-QTOF	splash10-0ar0-0174900000-ace6b51a5aae1f5162e2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cromoglicic acid 40V, Positive-QTOF	splash10-002k-0922100000-5c9d0eb5301c64cc6cdb	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01003	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01003	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01003

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2779

KEGG Compound ID

C06928

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cromoglicic acid

METLIN ID

Not Available

PubChem Compound

2882

PDB ID

Not Available

ChEBI ID

59773

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

Heinke S, Szucs G, Norris A, Droogmans G, Nilius B: Inhibition of volume-activated chloride currents in endothelial cells by chromones. Br J Pharmacol. 1995 Aug;115(8):1393-8. [PubMed:8564197 ]

Enzymes

Enzyme Details

1. Calcium-activated potassium channel subunit alpha-1

General function:: Involved in ion channel activity
Specific function:: Potassium channel activated by both membrane depolarization or increase in cytosolic Ca(2+) that mediates export of K(+). It is also activated by the concentration of cytosolic Mg(2+). Its activation dampens the excitatory events that elevate the cytosolic Ca(2+) concentration and/or depolarize the cell membrane. It therefore contributes to repolarization of the membrane potential. Plays a key role in controlling excitability in a number of systems, such as regulation of the contraction of smooth muscle, the tuning of hair cells in the cochlea, regulation of transmitter release, and innate immunity. In smooth muscles, its activation by high level of Ca(2+), caused by ryanodine receptors in the sarcoplasmic reticulum, regulates the membrane potential. In cochlea cells, its number and kinetic properties partly determine the characteristic frequency of each hair cell and thereby helps to establish a tonotopic map. Kinetics of KCNMA1 channels are determined by alternative splicing, phosphorylation status and its combination with modulating beta subunits. Highly sensitive to both iberiotoxin (IbTx) and charybdotoxin (CTX)
Gene Name:: KCNMA1
Uniprot ID:: Q12791
Molecular weight:: 137558.1

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]

Enzyme Details

2. Protein S100-P

General function:: Involved in calcium ion binding
Specific function:: Not Available
Gene Name:: S100P
Uniprot ID:: P25815
Molecular weight:: 10399.8

References

Arumugam T, Ramachandran V, Logsdon CD: Effect of cromolyn on S100P interactions with RAGE and pancreatic cancer growth and invasion in mouse models. J Natl Cancer Inst. 2006 Dec 20;98(24):1806-18. [PubMed:17179482 ]

Showing metabocard for Cromoglicic acid (HMDB0015138)

MOL for HMDB0015138 (Cromoglicic acid)

3D MOL for HMDB0015138 (Cromoglicic acid)

3D SDF for HMDB0015138 (Cromoglicic acid)

3D-SDF for HMDB0015138 (Cromoglicic acid)

PDB for HMDB0015138 (Cromoglicic acid)

3D PDB for HMDB0015138 (Cromoglicic acid)

SMILES for HMDB0015138 (Cromoglicic acid)

INCHI for HMDB0015138 (Cromoglicic acid)

Structure for HMDB0015138 (Cromoglicic acid)

3D Structure for HMDB0015138 (Cromoglicic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References