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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:23:56 UTC

Update Date

2021-09-26 22:59:29 UTC

HMDB ID

HMDB0248934

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Beloranib

Description

Beloranib belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. Based on a literature review very few articles have been published on Beloranib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Beloranib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Beloranib 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


  Mrv1652309112105242D          

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  2 36  1  0  0  0  0
M  END

HMDB0248934
     RDKit          3D
Beloranib
 77 80  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112105242D          

 36 39  0  0  0  0            999 V2000
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248934

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C(CCC2(CO2)C1C1(C)OC1CC=C(C)C)OC(=O)C=CC1=CC=C(OCCN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3

> <INCHI_KEY>
ZEZFKUBILQRZCK-UHFFFAOYSA-N

> <FORMULA>
C29H41NO6

> <MOLECULAR_WEIGHT>
499.648

> <EXACT_MASS>
499.293388044

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.51542783039976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl 3-{4-[2-(dimethylamino)ethoxy]phenyl}prop-2-enoate

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
4.504981832333331

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.768310825415725

> <JCHEM_POLAR_SURFACE_AREA>
73.06

> <JCHEM_REFRACTIVITY>
140.3542

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
beloranib

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248934
     RDKit          3D
Beloranib
 77 80  0  0  0  0  0  0  0  0999 V2000
   -1.8162   -3.9498    1.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357   -2.7793    2.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -1.8424    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -0.6412    1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -0.3633    0.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587   -0.3505    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -0.6080    1.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -0.0587   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    0.0504   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -0.0570   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288    0.0287   -2.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636   -0.0499   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0850   -0.2196   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4311   -0.2997   -0.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307   -0.2146   -1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7651   -0.3449   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8867    0.7371    0.1908 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    2.0229   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0534    0.5362    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1301   -0.3059    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626   -0.2248   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    0.6090    1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863    0.3256    2.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -0.6817    2.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -1.2958    3.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7652   -0.4003    2.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130   -1.5766    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8155   -1.1733    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7934   -1.9564   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2479   -0.7470    0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3308    0.2298    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6151    0.8665   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170    2.2581   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3080    2.6331   -1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1776    1.6189   -2.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7860    4.0419   -1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -3.8105    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -4.5923    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -4.5529    2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813   -2.3721    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259   -0.8151    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    0.1329   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440    0.3199   -2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    0.1600   -3.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251    0.0209   -2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3416   -1.0988   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3631    0.6842   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5875   -0.3460   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193   -1.2888   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703    1.8423   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1163    2.6404   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9033    2.5932   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1824   -0.5190    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9673    1.2110    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9445    0.8680    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -0.4390    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -0.2896    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.2569    2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    1.2413    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    1.2748    3.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -0.0847    3.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5255   -2.3622    3.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561   -1.0206    4.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266   -2.5695    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596   -1.9220   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   -3.0193   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4707   -1.5235   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642    0.9570    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285    0.8846   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3948    0.2745   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5159    3.0363   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7244    1.3331   -3.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3589    0.7589   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1381    2.1225   -2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3738    4.1662   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4943    4.2511   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9814    4.7782   -1.4557 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  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 13 20  1  0
 20 21  2  0
  4 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
 27  3  1  0
 31 28  1  0
 21 10  1  0
 26 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 25 62  1  0
 25 63  1  0
 27 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 36 77  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.609   9.069   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.214   8.418   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.080   6.884   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.316   6.233   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.450   4.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.200   3.303   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.850   3.705   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.954   0.770   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.264   2.104   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.724   4.771   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.034   6.105   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.344   4.771   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.884   4.771   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.654   3.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.194   3.437   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      15.964   2.104   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      17.504   2.104   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.194   0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.644   4.771   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.048   9.301   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6    5                                                       
CONECT    8    6                                                            
CONECT    9    6   10   14                                                  
CONECT   10    9   11   34                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15   16                                             
CONECT   15   14   16                                                       
CONECT   16   15   14                                                       
CONECT   17   11   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   10   35                                                       
CONECT   35   34                                                            
CONECT   36    2                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0248934
HETATM    1  C1  UNL     1      -1.816  -3.950   1.855  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.336  -2.779   2.328  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.668  -1.842   1.351  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.767  -0.641   1.389  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.162  -0.363   0.166  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.259  -0.350   0.019  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.830  -0.608   1.083  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.804  -0.059  -1.269  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.933   0.050  -1.805  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.305  -0.057  -1.413  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.329   0.029  -2.383  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.664  -0.050  -2.073  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.085  -0.220  -0.777  1.00  0.00           C  
HETATM   14  O4  UNL     1       7.431  -0.300  -0.476  1.00  0.00           O  
HETATM   15  C11 UNL     1       8.431  -0.215  -1.474  1.00  0.00           C  
HETATM   16  C12 UNL     1       9.765  -0.345  -0.768  1.00  0.00           C  
HETATM   17  N1  UNL     1       9.887   0.737   0.191  1.00  0.00           N  
HETATM   18  C13 UNL     1      10.012   2.023  -0.469  1.00  0.00           C  
HETATM   19  C14 UNL     1      11.053   0.536   1.006  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.130  -0.306   0.188  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.763  -0.225  -0.133  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.448   0.609   1.857  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.386   0.326   2.967  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.420  -0.682   2.616  1.00  0.00           C  
HETATM   25  C20 UNL     1      -5.216  -1.296   3.766  1.00  0.00           C  
HETATM   26  O5  UNL     1      -5.765  -0.400   2.886  1.00  0.00           O  
HETATM   27  C21 UNL     1      -4.113  -1.577   1.442  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.816  -1.173   0.190  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.793  -1.956  -1.056  1.00  0.00           C  
HETATM   30  O6  UNL     1      -6.248  -0.747   0.498  1.00  0.00           O  
HETATM   31  C24 UNL     1      -5.331   0.230   0.117  1.00  0.00           C  
HETATM   32  C25 UNL     1      -5.615   0.866  -1.216  1.00  0.00           C  
HETATM   33  C26 UNL     1      -6.117   2.258  -1.074  1.00  0.00           C  
HETATM   34  C27 UNL     1      -7.308   2.633  -1.534  1.00  0.00           C  
HETATM   35  C28 UNL     1      -8.178   1.619  -2.219  1.00  0.00           C  
HETATM   36  C29 UNL     1      -7.786   4.042  -1.380  1.00  0.00           C  
HETATM   37  H1  UNL     1      -0.865  -3.811   1.263  1.00  0.00           H  
HETATM   38  H2  UNL     1      -2.549  -4.592   1.310  1.00  0.00           H  
HETATM   39  H3  UNL     1      -1.502  -4.553   2.734  1.00  0.00           H  
HETATM   40  H4  UNL     1      -2.381  -2.372   0.385  1.00  0.00           H  
HETATM   41  H5  UNL     1      -0.926  -0.815   2.136  1.00  0.00           H  
HETATM   42  H6  UNL     1      -0.052   0.133  -2.041  1.00  0.00           H  
HETATM   43  H7  UNL     1       1.844   0.320  -2.930  1.00  0.00           H  
HETATM   44  H8  UNL     1       4.005   0.160  -3.407  1.00  0.00           H  
HETATM   45  H9  UNL     1       6.425   0.021  -2.850  1.00  0.00           H  
HETATM   46  H10 UNL     1       8.342  -1.099  -2.166  1.00  0.00           H  
HETATM   47  H11 UNL     1       8.363   0.684  -2.086  1.00  0.00           H  
HETATM   48  H12 UNL     1      10.588  -0.346  -1.522  1.00  0.00           H  
HETATM   49  H13 UNL     1       9.819  -1.289  -0.187  1.00  0.00           H  
HETATM   50  H14 UNL     1      10.170   1.842  -1.567  1.00  0.00           H  
HETATM   51  H15 UNL     1       9.116   2.640  -0.355  1.00  0.00           H  
HETATM   52  H16 UNL     1      10.903   2.593  -0.132  1.00  0.00           H  
HETATM   53  H17 UNL     1      11.182  -0.519   1.334  1.00  0.00           H  
HETATM   54  H18 UNL     1      10.967   1.211   1.881  1.00  0.00           H  
HETATM   55  H19 UNL     1      11.945   0.868   0.433  1.00  0.00           H  
HETATM   56  H20 UNL     1       5.433  -0.439   1.218  1.00  0.00           H  
HETATM   57  H21 UNL     1       3.098  -0.290   0.691  1.00  0.00           H  
HETATM   58  H22 UNL     1      -1.621   1.257   2.312  1.00  0.00           H  
HETATM   59  H23 UNL     1      -2.828   1.241   1.049  1.00  0.00           H  
HETATM   60  H24 UNL     1      -3.845   1.275   3.380  1.00  0.00           H  
HETATM   61  H25 UNL     1      -2.835  -0.085   3.867  1.00  0.00           H  
HETATM   62  H26 UNL     1      -5.525  -2.362   3.639  1.00  0.00           H  
HETATM   63  H27 UNL     1      -4.856  -1.021   4.757  1.00  0.00           H  
HETATM   64  H28 UNL     1      -4.627  -2.569   1.721  1.00  0.00           H  
HETATM   65  H29 UNL     1      -3.760  -1.922  -1.489  1.00  0.00           H  
HETATM   66  H30 UNL     1      -5.076  -3.019  -0.968  1.00  0.00           H  
HETATM   67  H31 UNL     1      -5.471  -1.523  -1.817  1.00  0.00           H  
HETATM   68  H32 UNL     1      -5.164   0.957   0.948  1.00  0.00           H  
HETATM   69  H33 UNL     1      -4.729   0.885  -1.882  1.00  0.00           H  
HETATM   70  H34 UNL     1      -6.395   0.274  -1.727  1.00  0.00           H  
HETATM   71  H35 UNL     1      -5.516   3.036  -0.578  1.00  0.00           H  
HETATM   72  H36 UNL     1      -7.724   1.333  -3.201  1.00  0.00           H  
HETATM   73  H37 UNL     1      -8.359   0.759  -1.559  1.00  0.00           H  
HETATM   74  H38 UNL     1      -9.138   2.123  -2.493  1.00  0.00           H  
HETATM   75  H39 UNL     1      -8.374   4.166  -0.441  1.00  0.00           H  
HETATM   76  H40 UNL     1      -8.494   4.251  -2.211  1.00  0.00           H  
HETATM   77  H41 UNL     1      -6.981   4.778  -1.456  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4   27   40
CONECT    4    5   22   41
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9    9   42
CONECT    9   10   43
CONECT   10   11   11   21
CONECT   11   12   44
CONECT   12   13   13   45
CONECT   13   14   20
CONECT   14   15
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   19
CONECT   18   50   51   52
CONECT   19   53   54   55
CONECT   20   21   21   56
CONECT   21   57
CONECT   22   23   58   59
CONECT   23   24   60   61
CONECT   24   25   26   27
CONECT   25   26   62   63
CONECT   27   28   64
CONECT   28   29   30   31
CONECT   29   65   66   67
CONECT   30   31
CONECT   31   32   68
CONECT   32   33   69   70
CONECT   33   34   34   71
CONECT   34   35   36
CONECT   35   72   73   74
CONECT   36   75   76   77
END

HMDB0248934
     RDKit          3D
Beloranib
 77 80  0  0  0  0  0  0  0  0999 V2000
   -1.8162   -3.9498    1.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357   -2.7793    2.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676   -1.8424    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670   -0.6412    1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -0.3633    0.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587   -0.3505    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -0.6080    1.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -0.0587   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333    0.0504   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050   -0.0570   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288    0.0287   -2.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636   -0.0499   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0850   -0.2196   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4311   -0.2997   -0.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307   -0.2146   -1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7651   -0.3449   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8867    0.7371    0.1908 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    2.0229   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0534    0.5362    1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1301   -0.3059    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626   -0.2248   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4477    0.6090    1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863    0.3256    2.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4197   -0.6817    2.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2162   -1.2958    3.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7652   -0.4003    2.8857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130   -1.5766    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8155   -1.1733    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7934   -1.9564   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2479   -0.7470    0.4976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3308    0.2298    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6151    0.8665   -1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170    2.2581   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3080    2.6331   -1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1776    1.6189   -2.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7860    4.0419   -1.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -3.8105    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487   -4.5923    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -4.5529    2.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813   -2.3721    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9259   -0.8151    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517    0.1329   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8440    0.3199   -2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    0.1600   -3.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4251    0.0209   -2.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3416   -1.0988   -2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3631    0.6842   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5875   -0.3460   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193   -1.2888   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703    1.8423   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1163    2.6404   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9033    2.5932   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1824   -0.5190    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9673    1.2110    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9445    0.8680    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -0.4390    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978   -0.2896    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    1.2569    2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    1.2413    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    1.2748    3.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -0.0847    3.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5255   -2.3622    3.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561   -1.0206    4.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266   -2.5695    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596   -1.9220   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758   -3.0193   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4707   -1.5235   -1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1642    0.9570    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285    0.8846   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3948    0.2745   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5159    3.0363   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7244    1.3331   -3.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3589    0.7589   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1381    2.1225   -2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3738    4.1662   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4943    4.2511   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9814    4.7782   -1.4557 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  2  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 13 20  1  0
 20 21  2  0
  4 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 34 36  1  0
 27  3  1  0
 31 28  1  0
 21 10  1  0
 26 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  8 42  1  0
  9 43  1  0
 11 44  1  0
 12 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 25 62  1  0
 25 63  1  0
 27 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 31 68  1  0
 32 69  1  0
 32 70  1  0
 33 71  1  0
 35 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 36 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₁NO₆

Average Molecular Weight

499.648

Monoisotopic Molecular Weight

499.293388044

IUPAC Name

5-methoxy-4-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl 3-{4-[2-(dimethylamino)ethoxy]phenyl}prop-2-enoate

Traditional Name

beloranib

CAS Registry Number

Not Available

SMILES

COC1C(CCC2(CO2)C1C1(C)OC1CC=C(C)C)OC(=O)C=CC1=CC=C(OCCN(C)C)C=C1

InChI Identifier

InChI=1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3

InChI Key

ZEZFKUBILQRZCK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Phenoxy compound
Phenol ether
Styrene
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Benzenoid
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Ether
Oxirane
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Organic oxide
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	4.15	ALOGPS
logP	4.5	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	8.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	73.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	140.35 m³·mol⁻¹	ChemAxon
Polarizability	56.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	221.182	30932474
DeepCCS	[M-H]-	218.787	30932474
DeepCCS	[M-2H]-	251.67	30932474
DeepCCS	[M+Na]+	227.109	30932474
AllCCS	[M+H]+	225.4	32859911
AllCCS	[M+H-H2O]+	223.7	32859911
AllCCS	[M+NH4]+	226.8	32859911
AllCCS	[M+Na]+	227.3	32859911
AllCCS	[M-H]-	218.4	32859911
AllCCS	[M+Na-2H]-	220.6	32859911
AllCCS	[M+HCOO]-	223.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Beloranib	COC1C(CCC2(CO2)C1C1(C)OC1CC=C(C)C)OC(=O)C=CC1=CC=C(OCCN(C)C)C=C1	4284.1	Standard polar	33892256
Beloranib	COC1C(CCC2(CO2)C1C1(C)OC1CC=C(C)C)OC(=O)C=CC1=CC=C(OCCN(C)C)C=C1	3598.1	Standard non polar	33892256
Beloranib	COC1C(CCC2(CO2)C1C1(C)OC1CC=C(C)C)OC(=O)C=CC1=CC=C(OCCN(C)C)C=C1	3638.7	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 - Beloranib GC-MS (Non-derivatized) - 70eV, Positive	splash10-0api-9232300000-afba03807477ce786ac2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Beloranib 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 - Beloranib 10V, Positive-QTOF	splash10-0udi-2130190000-d6f3d6ba97f499d854f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beloranib 20V, Positive-QTOF	splash10-0udi-9600250000-dc0c8edd704ab61a7fe5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beloranib 40V, Positive-QTOF	splash10-00di-9100100000-324e4546996bfd851ae3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beloranib 10V, Negative-QTOF	splash10-01ot-0650900000-e9a9bddf08b488a14cbe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beloranib 20V, Negative-QTOF	splash10-0002-1936400000-b203f6fe36816597fc85	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beloranib 40V, Negative-QTOF	splash10-03xr-0907100000-3b4957c93a56201763d4	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

Not Available

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

Beloranib

METLIN ID

Not Available

PubChem Compound

74332265

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 Beloranib (HMDB0248934)

MOL for HMDB0248934 (Beloranib)

3D MOL for HMDB0248934 (Beloranib)

3D SDF for HMDB0248934 (Beloranib)

3D-SDF for HMDB0248934 (Beloranib)

PDB for HMDB0248934 (Beloranib)

3D PDB for HMDB0248934 (Beloranib)

SMILES for HMDB0248934 (Beloranib)

INCHI for HMDB0248934 (Beloranib)

Structure for HMDB0248934 (Beloranib)

3D Structure for HMDB0248934 (Beloranib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra