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Showing metabocard for Bucromarone (HMDB0249424)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:56:07 UTC
Update Date2021-09-26 23:00:18 UTC
HMDB IDHMDB0249424
Secondary Accession NumbersNone
Metabolite Identification
Common NameBucromarone
DescriptionBucromarone belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. Based on a literature review a small amount of articles have been published on Bucromarone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bucromarone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bucromarone 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249424 (Bucromarone)

  Mrv1652309112105562D          

 34 36  0  0  0  0            999 V2000
    0.3829  -10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079  -10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.8539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6829   -8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3954   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0249424 (Bucromarone)

HMDB0249424
     RDKit          3D
Bucromarone
 71 73  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for HMDB0249424 (Bucromarone)

  Mrv1652309112105562D          

 34 36  0  0  0  0            999 V2000
    0.3829  -10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079  -10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.8539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2829   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -5.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 15 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249424

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCN(CCCC)CCCOC1=C(C)C=C(C=C1C)C(=O)C1=CC(=O)C2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H37NO4/c1-5-7-14-30(15-8-6-2)16-11-17-33-29-21(3)18-23(19-22(29)4)28(32)27-20-25(31)24-12-9-10-13-26(24)34-27/h9-10,12-13,18-20H,5-8,11,14-17H2,1-4H3

> <INCHI_KEY>
DYGLNTZLBQBOPT-UHFFFAOYSA-N

> <FORMULA>
C29H37NO4

> <MOLECULAR_WEIGHT>
463.618

> <EXACT_MASS>
463.272258675

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
55.526676455192984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl}-4H-chromen-4-one

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
6.646919911

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.099165521952763

> <JCHEM_PKA_STRONGEST_BASIC>
9.648777290161897

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
139.5878

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bucromarone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0249424 (Bucromarone)

HMDB0249424
     RDKit          3D
Bucromarone
 71 73  0  0  0  0  0  0  0  0999 V2000
   -6.7101   -3.8102   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4238   -2.2927   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3593   -1.9966   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8927   -0.6186   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3317    0.1422   -0.1762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0936    0.6530    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2412    1.4381    1.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957    1.9549    2.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2528    2.8562    2.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    0.2626   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061    1.0788   -1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791    1.1850   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3263   -0.0997   -1.3079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -0.3374   -1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176   -0.4861   -2.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634   -0.3792   -3.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632   -0.7222   -2.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997   -0.8259   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2175   -1.0618   -1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980   -1.6145   -2.4556 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219   -0.6871   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0951   -1.2494    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9858   -0.8383    1.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504   -1.3637    3.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9022    0.1385    1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8290    0.6026    2.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7344    1.5884    2.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222    2.1228    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.6476   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8664    0.6508    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    0.2455   -0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -0.6786   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259   -0.4357   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -0.2856    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6083   -4.0981    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8405   -4.3079    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7731   -4.0081   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3669   -1.7681   -0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1012   -2.1943    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706   -2.3312   -2.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5287   -2.7391   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663   -0.6120   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7675   -0.0338   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6695   -0.0471    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7766    1.4532    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324    2.2576    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    0.7568    2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706    1.0479    3.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918    2.4710    3.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6045    3.5023    3.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8650    3.5290    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0915    2.2052    2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    0.7548    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329   -0.7556   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    0.6972   -2.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    2.1367   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    1.7372   -2.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    1.7982   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    0.6922   -4.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136   -0.9497   -4.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -0.7598   -3.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651   -0.8323   -3.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4008   -2.0350    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8161    0.1737    3.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4683    1.9661    2.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3887    2.8812    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7464    2.0292   -1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -0.7262    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    0.7416    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -1.0508    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510   -0.3660    1.0132 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 18 32  1  0
 32 33  2  0
 33 34  1  0
 33 14  1  0
 31 21  1  0
 30 25  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 16 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 22 63  1  0
 26 64  1  0
 27 65  1  0
 28 66  1  0
 29 67  1  0
 32 68  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
M  END
Download

PDB for HMDB0249424 (Bucromarone)

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       0.715 -19.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.255 -19.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.025 -17.861   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.565 -17.861   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       5.335 -16.527   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.565 -15.194   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.565 -12.526   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335 -11.193   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.875 -16.527   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.645 -15.194   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.185 -15.194   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.955 -13.860   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.495 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.265 -12.526   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.805 -12.526   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.575 -13.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.805 -15.194   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.265 -15.194   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.495 -16.527   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.115 -13.860   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.885 -15.194   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.885 -12.526   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.115 -11.193   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.885  -9.859   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.115  -8.525   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      18.425  -9.859   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.195  -8.525   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.735  -8.525   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.505  -9.859   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.735 -11.193   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.195 -11.193   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.425 -12.526   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.495 -11.193   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   34                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19                                                            
CONECT   21   17   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   23                                                       
CONECT   34   15                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END
Download

3D PDB for HMDB0249424 (Bucromarone)

COMPND    HMDB0249424
HETATM    1  C1  UNL     1      -6.710  -3.810  -0.141  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.424  -2.293  -0.029  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.359  -1.997  -1.009  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.893  -0.619  -1.196  1.00  0.00           C  
HETATM    5  N1  UNL     1      -4.332   0.142  -0.176  1.00  0.00           N  
HETATM    6  C5  UNL     1      -5.094   0.653   0.880  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.241   1.438   1.887  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.196   1.955   2.978  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.253   2.856   2.427  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.921   0.263  -0.153  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.406   1.079  -1.326  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.879   1.185  -1.283  1.00  0.00           C  
HETATM   13  O1  UNL     1      -0.326  -0.100  -1.308  1.00  0.00           O  
HETATM   14  C12 UNL     1       1.020  -0.337  -1.314  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.718  -0.486  -2.512  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.963  -0.379  -3.803  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.063  -0.722  -2.505  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.800  -0.826  -1.331  1.00  0.00           C  
HETATM   19  C17 UNL     1       5.218  -1.062  -1.417  1.00  0.00           C  
HETATM   20  O2  UNL     1       5.698  -1.614  -2.456  1.00  0.00           O  
HETATM   21  C18 UNL     1       6.122  -0.687  -0.363  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.095  -1.249   0.892  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.986  -0.838   1.857  1.00  0.00           C  
HETATM   24  O3  UNL     1       6.950  -1.364   3.010  1.00  0.00           O  
HETATM   25  C21 UNL     1       7.902   0.139   1.554  1.00  0.00           C  
HETATM   26  C22 UNL     1       8.829   0.603   2.480  1.00  0.00           C  
HETATM   27  C23 UNL     1       9.734   1.588   2.134  1.00  0.00           C  
HETATM   28  C24 UNL     1       9.722   2.123   0.852  1.00  0.00           C  
HETATM   29  C25 UNL     1       8.795   1.648  -0.047  1.00  0.00           C  
HETATM   30  C26 UNL     1       7.866   0.651   0.276  1.00  0.00           C  
HETATM   31  O4  UNL     1       7.020   0.246  -0.606  1.00  0.00           O  
HETATM   32  C27 UNL     1       3.108  -0.679  -0.163  1.00  0.00           C  
HETATM   33  C28 UNL     1       1.726  -0.436  -0.141  1.00  0.00           C  
HETATM   34  C29 UNL     1       1.042  -0.286   1.174  1.00  0.00           C  
HETATM   35  H1  UNL     1      -7.608  -4.098   0.408  1.00  0.00           H  
HETATM   36  H2  UNL     1      -5.841  -4.308   0.326  1.00  0.00           H  
HETATM   37  H3  UNL     1      -6.773  -4.008  -1.221  1.00  0.00           H  
HETATM   38  H4  UNL     1      -7.367  -1.768  -0.135  1.00  0.00           H  
HETATM   39  H5  UNL     1      -6.101  -2.194   1.043  1.00  0.00           H  
HETATM   40  H6  UNL     1      -5.771  -2.331  -2.023  1.00  0.00           H  
HETATM   41  H7  UNL     1      -4.529  -2.739  -0.846  1.00  0.00           H  
HETATM   42  H8  UNL     1      -4.166  -0.612  -2.073  1.00  0.00           H  
HETATM   43  H9  UNL     1      -5.767  -0.034  -1.626  1.00  0.00           H  
HETATM   44  H10 UNL     1      -5.669  -0.047   1.502  1.00  0.00           H  
HETATM   45  H11 UNL     1      -5.777   1.453   0.453  1.00  0.00           H  
HETATM   46  H12 UNL     1      -3.732   2.258   1.390  1.00  0.00           H  
HETATM   47  H13 UNL     1      -3.555   0.757   2.456  1.00  0.00           H  
HETATM   48  H14 UNL     1      -5.671   1.048   3.411  1.00  0.00           H  
HETATM   49  H15 UNL     1      -4.592   2.471   3.763  1.00  0.00           H  
HETATM   50  H16 UNL     1      -6.604   3.502   3.245  1.00  0.00           H  
HETATM   51  H17 UNL     1      -5.865   3.529   1.635  1.00  0.00           H  
HETATM   52  H18 UNL     1      -7.092   2.205   2.063  1.00  0.00           H  
HETATM   53  H19 UNL     1      -2.566   0.755   0.753  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.433  -0.756  -0.287  1.00  0.00           H  
HETATM   55  H21 UNL     1      -2.727   0.697  -2.293  1.00  0.00           H  
HETATM   56  H22 UNL     1      -2.770   2.137  -1.260  1.00  0.00           H  
HETATM   57  H23 UNL     1      -0.608   1.737  -2.220  1.00  0.00           H  
HETATM   58  H24 UNL     1      -0.573   1.798  -0.407  1.00  0.00           H  
HETATM   59  H25 UNL     1       0.895   0.692  -4.094  1.00  0.00           H  
HETATM   60  H26 UNL     1       1.414  -0.950  -4.615  1.00  0.00           H  
HETATM   61  H27 UNL     1      -0.066  -0.760  -3.649  1.00  0.00           H  
HETATM   62  H28 UNL     1       3.565  -0.832  -3.448  1.00  0.00           H  
HETATM   63  H29 UNL     1       5.401  -2.035   1.150  1.00  0.00           H  
HETATM   64  H30 UNL     1       8.816   0.174   3.468  1.00  0.00           H  
HETATM   65  H31 UNL     1      10.468   1.966   2.844  1.00  0.00           H  
HETATM   66  H32 UNL     1      10.389   2.881   0.520  1.00  0.00           H  
HETATM   67  H33 UNL     1       8.746   2.029  -1.051  1.00  0.00           H  
HETATM   68  H34 UNL     1       3.578  -0.726   0.799  1.00  0.00           H  
HETATM   69  H35 UNL     1       1.243   0.742   1.542  1.00  0.00           H  
HETATM   70  H36 UNL     1       1.415  -1.051   1.888  1.00  0.00           H  
HETATM   71  H37 UNL     1      -0.051  -0.366   1.013  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6   10
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   50   51   52
CONECT   10   11   53   54
CONECT   11   12   55   56
CONECT   12   13   57   58
CONECT   13   14
CONECT   14   15   15   33
CONECT   15   16   17
CONECT   16   59   60   61
CONECT   17   18   18   62
CONECT   18   19   32
CONECT   19   20   20   21
CONECT   21   22   22   31
CONECT   22   23   63
CONECT   23   24   24   25
CONECT   25   26   26   30
CONECT   26   27   64
CONECT   27   28   28   65
CONECT   28   29   66
CONECT   29   30   30   67
CONECT   30   31
CONECT   32   33   33   68
CONECT   33   34
CONECT   34   69   70   71
END
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SMILES for HMDB0249424 (Bucromarone)

CCCCN(CCCC)CCCOC1=C(C)C=C(C=C1C)C(=O)C1=CC(=O)C2=CC=CC=C2O1
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INCHI for HMDB0249424 (Bucromarone)

InChI=1S/C29H37NO4/c1-5-7-14-30(15-8-6-2)16-11-17-33-29-21(3)18-23(19-22(29)4)28(32)27-20-25(31)24-12-9-10-13-26(24)34-27/h9-10,12-13,18-20H,5-8,11,14-17H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(4-(3-(Dibutylamino)propoxy)-3',5'-dimethylbenzoyl)chromoneHMDB
Chemical FormulaC29H37NO4
Average Molecular Weight463.618
Monoisotopic Molecular Weight463.272258675
IUPAC Name2-{4-[3-(dibutylamino)propoxy]-3,5-dimethylbenzoyl}-4H-chromen-4-one
Traditional Namebucromarone
CAS Registry NumberNot Available
SMILES
CCCCN(CCCC)CCCOC1=C(C)C=C(C=C1C)C(=O)C1=CC(=O)C2=CC=CC=C2O1
InChI Identifier
InChI=1S/C29H37NO4/c1-5-7-14-30(15-8-6-2)16-11-17-33-29-21(3)18-23(19-22(29)4)28(32)27-20-25(31)24-12-9-10-13-26(24)34-27/h9-10,12-13,18-20H,5-8,11,14-17H2,1-4H3
InChI KeyDYGLNTZLBQBOPT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-phenylketones
Alternative Parents
Substituents
  • Aryl-phenylketone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Phenoxy compound
  • M-xylene
  • Xylene
  • Benzoyl
  • Phenol ether
  • Alkyl aryl ether
  • Pyranone
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID117250
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound132852
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]