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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:20:13 UTC

Update Date

2021-09-26 23:00:38 UTC

HMDB ID

HMDB0249632

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carbocromen

Description

Carbocromen, also known as chromonar, belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Carbocromen is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Carbocromen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Carbocromen 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


  Mrv1652306031607112D          

 26 27  0  0  0  0            999 V2000
   13.5749   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -5.7750    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
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 14  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 11  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  2  0  0  0  0
 24  7  1  0  0  0  0
 24 19  1  0  0  0  0
 25 13  1  0  0  0  0
 25 15  1  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0249632
     RDKit          3D
Carbocromen
 53 54  0  0  0  0  0  0  0  0999 V2000
    9.3152    0.4964   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6547    0.7747    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2514    0.5384    0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495   -0.6782    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612   -1.6129   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092   -1.0018    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064    0.0646    0.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -0.0984    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -1.2709   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177   -1.4233   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -0.4216    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -0.6332    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710   -1.9228   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    0.3993    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547    0.2704    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026    0.5025   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1785    0.3965   -0.8717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9039   -0.7787   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9435   -1.3731    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9725    1.5837   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138    2.3639    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    1.5468    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    2.5205    1.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    1.6887    1.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    0.7508    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    0.9235    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446   -0.4896   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0572    1.2830   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5724    0.3170   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1036    0.2134    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8093    1.8691    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -1.9442    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -1.1933   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499   -2.0700   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130   -2.3634   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -2.0821   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -2.1044   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -2.7668    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041   -0.7494    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    1.0011    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -0.2945   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827    1.4458   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351   -1.5434   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9771   -0.6587   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326   -2.2234    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7465   -0.6603    1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9912   -1.7434    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0056    1.2800   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6408    2.2353   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9896    2.9347    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0341    1.7351    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2338    3.1426    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    1.8240    1.2015 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 14 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26  8  1  0
 25 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 26 53  1  0
M  END


  Mrv1652306031607112D          

 26 27  0  0  0  0            999 V2000
   13.5749   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -5.7750    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
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 14  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  2  0  0  0  0
 18 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20 17  1  0  0  0  0
 21  5  1  0  0  0  0
 21  6  1  0  0  0  0
 21 11  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  2  0  0  0  0
 24  7  1  0  0  0  0
 24 19  1  0  0  0  0
 25 13  1  0  0  0  0
 25 15  1  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249632

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)COC1=CC2=C(C=C1)C(C)=C(CCN(CC)CC)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3

> <INCHI_KEY>
KLOIYEQEVSIOOO-UHFFFAOYSA-N

> <FORMULA>
C20H27NO5

> <MOLECULAR_WEIGHT>
361.438

> <EXACT_MASS>
361.188922973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.52980505056817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-({3-[2-(diethylamino)ethyl]-4-methyl-2-oxo-2H-chromen-7-yl}oxy)acetate

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
2.7315712550000013

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.102514241478122

> <JCHEM_POLAR_SURFACE_AREA>
65.07000000000001

> <JCHEM_REFRACTIVITY>
100.00689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl ({3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl}oxy)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249632
     RDKit          3D
Carbocromen
 53 54  0  0  0  0  0  0  0  0999 V2000
    9.3152    0.4964   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6547    0.7747    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2514    0.5384    0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495   -0.6782    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612   -1.6129   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092   -1.0018    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064    0.0646    0.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -0.0984    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -1.2709   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177   -1.4233   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -0.4216    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -0.6332    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710   -1.9228   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    0.3993    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547    0.2704    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026    0.5025   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1785    0.3965   -0.8717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9039   -0.7787   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9435   -1.3731    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9725    1.5837   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138    2.3639    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    1.5468    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    2.5205    1.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    1.6887    1.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    0.7508    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    0.9235    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446   -0.4896   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0572    1.2830   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5724    0.3170   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1036    0.2134    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8093    1.8691    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -1.9442    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -1.1933   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499   -2.0700   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130   -2.3634   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -2.0821   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -2.1044   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -2.7668    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041   -0.7494    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    1.0011    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -0.2945   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827    1.4458   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351   -1.5434   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9771   -0.6587   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326   -2.2234    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7465   -0.6603    1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9912   -1.7434    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0056    1.2800   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6408    2.2353   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9896    2.9347    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0341    1.7351    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2338    3.1426    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    1.8240    1.2015 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 14 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26  8  1  0
 25 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
 26 53  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      25.340 -13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.674 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.006 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.340 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.673  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.005  -8.470   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      24.006 -10.780   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      13.337  -1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4   14                                                            
CONECT    5    1   21                                                       
CONECT    6    2   21                                                       
CONECT    7    3   24                                                       
CONECT    8    9   15                                                       
CONECT    9    8   16                                                       
CONECT   10   11   17                                                       
CONECT   11   10   21                                                       
CONECT   12   15   18                                                       
CONECT   13   19   25                                                       
CONECT   14    4   16   17                                                  
CONECT   15    8   12   25                                                  
CONECT   16    9   14   18                                                  
CONECT   17   10   14   20                                                  
CONECT   18   12   16   26                                                  
CONECT   19   13   22   24                                                  
CONECT   20   17   23   26                                                  
CONECT   21    5    6   11                                                  
CONECT   22   19                                                            
CONECT   23   20                                                            
CONECT   24    7   19                                                       
CONECT   25   13   15                                                       
CONECT   26   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0249632
HETATM    1  C1  UNL     1       9.315   0.496  -0.709  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.655   0.775   0.618  1.00  0.00           C  
HETATM    3  O1  UNL     1       7.251   0.538   0.515  1.00  0.00           O  
HETATM    4  C3  UNL     1       6.749  -0.678   0.137  1.00  0.00           C  
HETATM    5  O2  UNL     1       7.561  -1.613  -0.138  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.309  -1.002   0.018  1.00  0.00           C  
HETATM    7  O3  UNL     1       4.506   0.065   0.453  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.115  -0.098   0.392  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.581  -1.271  -0.096  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.218  -1.423  -0.151  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.382  -0.422   0.276  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.994  -0.633   0.200  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.471  -1.923  -0.328  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.776   0.399   0.642  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.255   0.270   0.582  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.803   0.503  -0.777  1.00  0.00           C  
HETATM   17  N1  UNL     1      -5.178   0.396  -0.872  1.00  0.00           N  
HETATM   18  C14 UNL     1      -5.904  -0.779  -0.768  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.943  -1.373   0.611  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.973   1.584  -0.893  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.014   2.364   0.375  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.197   1.547   1.121  1.00  0.00           C  
HETATM   23  O4  UNL     1      -1.870   2.521   1.538  1.00  0.00           O  
HETATM   24  O5  UNL     1       0.123   1.689   1.168  1.00  0.00           O  
HETATM   25  C19 UNL     1       0.918   0.751   0.765  1.00  0.00           C  
HETATM   26  C20 UNL     1       2.283   0.924   0.827  1.00  0.00           C  
HETATM   27  H1  UNL     1       9.845  -0.490  -0.576  1.00  0.00           H  
HETATM   28  H2  UNL     1      10.057   1.283  -0.983  1.00  0.00           H  
HETATM   29  H3  UNL     1       8.572   0.317  -1.505  1.00  0.00           H  
HETATM   30  H4  UNL     1       9.104   0.213   1.456  1.00  0.00           H  
HETATM   31  H5  UNL     1       8.809   1.869   0.862  1.00  0.00           H  
HETATM   32  H6  UNL     1       5.049  -1.944   0.557  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.092  -1.193  -1.049  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.250  -2.070  -0.438  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.813  -2.363  -0.546  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.124  -2.082  -1.386  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.549  -2.104  -0.189  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.990  -2.767   0.261  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.504  -0.749   0.913  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.731   1.001   1.275  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.336  -0.294  -1.447  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.383   1.446  -1.243  1.00  0.00           H  
HETATM   43  H17 UNL     1      -5.435  -1.543  -1.473  1.00  0.00           H  
HETATM   44  H18 UNL     1      -6.977  -0.659  -1.096  1.00  0.00           H  
HETATM   45  H19 UNL     1      -5.233  -2.223   0.712  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.747  -0.660   1.426  1.00  0.00           H  
HETATM   47  H21 UNL     1      -6.991  -1.743   0.826  1.00  0.00           H  
HETATM   48  H22 UNL     1      -7.006   1.280  -1.150  1.00  0.00           H  
HETATM   49  H23 UNL     1      -5.641   2.235  -1.731  1.00  0.00           H  
HETATM   50  H24 UNL     1      -6.990   2.935   0.405  1.00  0.00           H  
HETATM   51  H25 UNL     1      -6.034   1.735   1.284  1.00  0.00           H  
HETATM   52  H26 UNL     1      -5.234   3.143   0.384  1.00  0.00           H  
HETATM   53  H27 UNL     1       2.723   1.824   1.202  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   32   33
CONECT    7    8
CONECT    8    9    9   26
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   11   12   25
CONECT   12   13   14   14
CONECT   13   36   37   38
CONECT   14   15   22
CONECT   15   16   39   40
CONECT   16   17   41   42
CONECT   17   18   20
CONECT   18   19   43   44
CONECT   19   45   46   47
CONECT   20   21   48   49
CONECT   21   50   51   52
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   26
CONECT   26   53
END

HMDB0249632
     RDKit          3D
Carbocromen
 53 54  0  0  0  0  0  0  0  0999 V2000
    9.3152    0.4964   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6547    0.7747    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2514    0.5384    0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495   -0.6782    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612   -1.6129   -0.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092   -1.0018    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064    0.0646    0.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -0.0984    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -1.2709   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177   -1.4233   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3816   -0.4216    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -0.6332    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710   -1.9228   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7759    0.3993    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547    0.2704    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026    0.5025   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1785    0.3965   -0.8717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9039   -0.7787   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9435   -1.3731    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9725    1.5837   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138    2.3639    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    1.5468    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704    2.5205    1.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    1.6887    1.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9178    0.7508    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    0.9235    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446   -0.4896   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0572    1.2830   -0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5724    0.3170   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1036    0.2134    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8093    1.8691    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -1.9442    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -1.1933   -1.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499   -2.0700   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130   -2.3634   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -2.0821   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -2.1044   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -2.7668    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041   -0.7494    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    1.0011    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -0.2945   -1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827    1.4458   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4351   -1.5434   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9771   -0.6587   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326   -2.2234    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7465   -0.6603    1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9912   -1.7434    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0056    1.2800   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6408    2.2353   -1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9896    2.9347    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0341    1.7351    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2338    3.1426    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7227    1.8240    1.2015 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 14 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26  8  1  0
 25 11  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Chromonar	Kegg
Carbochromen	MeSH
Hydrochloride, chromonar	MeSH
Intensain	MeSH
Cardiocap	MeSH
Chromonar hydrochloride	MeSH
Carbocromen	MeSH
Carbocromene	MeSH
Intercordin	MeSH
Carbochromene	MeSH
Ethyl 2-({3-[2-(diethylamino)ethyl]-4-methyl-2-oxo-2H-chromen-7-yl}oxy)acetic acid	Generator

Chemical Formula

C₂₀H₂₇NO₅

Average Molecular Weight

361.438

Monoisotopic Molecular Weight

361.188922973

IUPAC Name

ethyl 2-({3-[2-(diethylamino)ethyl]-4-methyl-2-oxo-2H-chromen-7-yl}oxy)acetate

Traditional Name

ethyl ({3-[2-(diethylamino)ethyl]-4-methyl-2-oxochromen-7-yl}oxy)acetate

CAS Registry Number

Not Available

SMILES

CCOC(=O)COC1=CC2=C(C=C1)C(C)=C(CCN(CC)CC)C(=O)O2

InChI Identifier

InChI=1S/C20H27NO5/c1-5-21(6-2)11-10-17-14(4)16-9-8-15(12-18(16)26-20(17)23)25-13-19(22)24-7-3/h8-9,12H,5-7,10-11,13H2,1-4H3

InChI Key

KLOIYEQEVSIOOO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Phenoxyacetate
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Aralkylamine
Benzenoid
Pyran
Heteroaromatic compound
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
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	3.55	ALOGPS
logP	2.73	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	9.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.07 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	100.01 m³·mol⁻¹	ChemAxon
Polarizability	40.53 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	188.249	30932474
DeepCCS	[M-H]-	185.891	30932474
DeepCCS	[M-2H]-	219.681	30932474
DeepCCS	[M+Na]+	194.908	30932474
AllCCS	[M+H]+	187.0	32859911
AllCCS	[M+H-H2O]+	184.2	32859911
AllCCS	[M+NH4]+	189.5	32859911
AllCCS	[M+Na]+	190.2	32859911
AllCCS	[M-H]-	191.8	32859911
AllCCS	[M+Na-2H]-	192.2	32859911
AllCCS	[M+HCOO]-	192.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carbocromen	CCOC(=O)COC1=CC2=C(C=C1)C(C)=C(CCN(CC)CC)C(=O)O2	3602.7	Standard polar	33892256
Carbocromen	CCOC(=O)COC1=CC2=C(C=C1)C(C)=C(CCN(CC)CC)C(=O)O2	2868.6	Standard non polar	33892256
Carbocromen	CCOC(=O)COC1=CC2=C(C=C1)C(C)=C(CCN(CC)CC)C(=O)O2	2997.0	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 - Carbocromen GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9042000000-c7fa8c00bfde24270d64	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Carbocromen 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbocromen 10V, Positive-QTOF	splash10-03fr-2059000000-b0df610b8987e6a4d967	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbocromen 20V, Positive-QTOF	splash10-0550-7295000000-f4b4016968ddafb416b6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbocromen 40V, Positive-QTOF	splash10-0adj-7590000000-281d07de36247f352fb0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbocromen 10V, Negative-QTOF	splash10-03di-3029000000-8e22fa7272570228d056	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbocromen 20V, Negative-QTOF	splash10-00di-4093000000-7b92c55fa90f907fb2cd	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbocromen 40V, Negative-QTOF	splash10-00di-9150000000-c4583292de2cf5d53484	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbocromen 10V, Positive-QTOF	splash10-02dr-0096000000-7b1e84ef5caf559341b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbocromen 20V, Positive-QTOF	splash10-00ks-2093000000-193134f2f23aa9618bdc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbocromen 40V, Positive-QTOF	splash10-000b-2490000000-5f817117f1fa8c32a35f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbocromen 10V, Negative-QTOF	splash10-00di-2095000000-dce0511fd9bb48145506	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbocromen 20V, Negative-QTOF	splash10-00di-2090000000-de5b0a79c418ba8bd21c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Carbocromen 40V, Negative-QTOF	splash10-0udm-2390000000-97e6d4d9f188cb44aff2	2021-10-12	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

DB13279

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Carbocromen

METLIN ID

Not Available

PubChem Compound

12604

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 Carbocromen (HMDB0249632)

MOL for HMDB0249632 (Carbocromen)

3D MOL for HMDB0249632 (Carbocromen)

3D SDF for HMDB0249632 (Carbocromen)

3D-SDF for HMDB0249632 (Carbocromen)

PDB for HMDB0249632 (Carbocromen)

3D PDB for HMDB0249632 (Carbocromen)

SMILES for HMDB0249632 (Carbocromen)

INCHI for HMDB0249632 (Carbocromen)

Structure for HMDB0249632 (Carbocromen)

3D Structure for HMDB0249632 (Carbocromen)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra