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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:51:15 UTC

Update Date

2021-09-26 23:00:07 UTC

HMDB ID

HMDB0249346

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Borapetoside

Description

SCHEMBL12542906 belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. SCHEMBL12542906 is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Borapetoside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Borapetoside 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

  Mrv1533004171519312D          

 38 43  0  0  0  0            999 V2000
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    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 34 38  1  0  0  0  0
M  END

HMDB0249346
     RDKit          3D
Borapetoside
 72 77  0  0  0  0  0  0  0  0999 V2000
    3.3108    0.9118    1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 72  1  0
M  END

  Mrv1533004171519312D          

 38 43  0  0  0  0            999 V2000
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249346

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12C3CC4C(=O)OC(CC4(C)C1CCC(OC1OC(CO)C(O)C(O)C1O)C2(O)C(=O)O3)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O12/c1-24-8-13(11-5-6-34-10-11)35-21(31)12(24)7-17-25(2)15(24)3-4-16(26(25,33)23(32)38-17)37-22-20(30)19(29)18(28)14(9-27)36-22/h5-6,10,12-20,22,27-30,33H,3-4,7-9H2,1-2H3

> <INCHI_KEY>
GCXIISSOWSXMCD-UHFFFAOYSA-N

> <FORMULA>
C26H34O12

> <MOLECULAR_WEIGHT>
538.546

> <EXACT_MASS>
538.205026535

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
53.87249893986226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-0.5631934643333334

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.238625484982808

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.053274833374768

> <JCHEM_PKA_STRONGEST_BASIC>
-2.861934171767096

> <JCHEM_POLAR_SURFACE_AREA>
185.34999999999997

> <JCHEM_REFRACTIVITY>
123.11340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
borapetoside A

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249346
     RDKit          3D
Borapetoside
 72 77  0  0  0  0  0  0  0  0999 V2000
    3.3108    0.9118    1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    0.3500    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873   -0.8967    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393   -0.4566    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3528   -1.5452    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6843   -2.6459   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764   -3.4053    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741   -2.7945    1.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0769   -1.6973    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538    0.0150   -1.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    0.6327   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    0.6334   -2.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    1.3030   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373    2.1087   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    2.2552   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    2.8459   -1.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718    2.3217   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274    2.6714   -1.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179    1.3066    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264    2.0638    1.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    0.2004    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -0.0986   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850   -0.0963    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    0.8147   -0.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680    0.8957    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576    1.6597   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8575    1.7898   -0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2739   -0.4194    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6253   -0.3923    0.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5949   -1.5071   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1573   -2.7566   -0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315   -1.5102    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578   -2.1480    1.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   -1.0497    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600   -0.6537    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825   -0.1240   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    0.8383   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    0.3956   -2.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    1.2614    2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    1.8074    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018    0.1777    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -1.5905    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739   -1.3742   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    0.3614    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029   -2.8567   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575   -4.3363    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351   -0.9787    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    2.0489   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    3.1404   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    1.6549   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966    2.6304    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    2.2943    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    0.3974    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    0.1628    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5489    1.5414    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5819    1.1517   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0931    2.6679   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8976    2.6784    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357   -0.5946    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2295   -0.2158    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7303   -1.2899   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9561   -2.6295    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945   -2.0722   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7443   -2.7550    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -1.6759   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -1.6756    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -1.5963    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    0.0330    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -1.0124   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    0.3943   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -0.6240   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302    1.0575   -2.8688 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
  7  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 13  2  1  0
 37 15  1  0
 36  2  1  0
  9  5  2  0
 37 19  1  0
 32 23  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 34 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
 38 70  1  0
 38 71  1  0
 38 72  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       4.787   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.454  -0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.655  -0.476   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.790   0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.851   2.336   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.335   3.522   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.479   4.553   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.944   4.077   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.959   3.072   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.130   3.998   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.450   5.504   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.915   5.980   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.235   7.487   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.699   7.963   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.020   9.469   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.090   8.517   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.411  10.024   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.626   8.041   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.519   9.072   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.306   6.535   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.159   6.059   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.195   1.684   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.225   2.828   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.455   4.162   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.949   3.842   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   19                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    2   20                                                  
CONECT   20   19   10   14   21                                             
CONECT   21   20                                                            
CONECT   22   16   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32                                                            
CONECT   34    4   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   34                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

COMPND    HMDB0249346
HETATM    1  C1  UNL     1       3.311   0.912   1.628  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.081   0.350   0.242  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.987  -0.897   0.187  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.439  -0.457   0.160  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.353  -1.545   0.513  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.684  -2.646  -0.246  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.576  -3.405   0.481  1.00  0.00           C  
HETATM    8  O1  UNL     1       7.774  -2.795   1.622  1.00  0.00           O  
HETATM    9  C8  UNL     1       7.077  -1.697   1.687  1.00  0.00           C  
HETATM   10  O2  UNL     1       5.654   0.015  -1.182  1.00  0.00           O  
HETATM   11  C9  UNL     1       4.542   0.633  -1.754  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.325   0.633  -2.979  1.00  0.00           O  
HETATM   13  C10 UNL     1       3.619   1.303  -0.764  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.637   2.109  -1.554  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.402   2.255  -0.796  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.292   2.846  -1.431  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.872   2.322  -0.868  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.027   2.671  -1.167  1.00  0.00           O  
HETATM   19  C14 UNL     1      -0.418   1.307   0.113  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.026   2.064   1.227  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.305   0.200   0.449  1.00  0.00           C  
HETATM   22  O7  UNL     1      -2.333  -0.099  -0.408  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.585  -0.096   0.151  1.00  0.00           C  
HETATM   24  O8  UNL     1      -4.409   0.815  -0.490  1.00  0.00           O  
HETATM   25  C17 UNL     1      -5.668   0.896   0.082  1.00  0.00           C  
HETATM   26  C18 UNL     1      -6.558   1.660  -0.873  1.00  0.00           C  
HETATM   27  O9  UNL     1      -7.857   1.790  -0.372  1.00  0.00           O  
HETATM   28  C19 UNL     1      -6.274  -0.419   0.433  1.00  0.00           C  
HETATM   29  O10 UNL     1      -7.625  -0.392   0.043  1.00  0.00           O  
HETATM   30  C20 UNL     1      -5.595  -1.507  -0.337  1.00  0.00           C  
HETATM   31  O11 UNL     1      -6.157  -2.757  -0.080  1.00  0.00           O  
HETATM   32  C21 UNL     1      -4.131  -1.510   0.048  1.00  0.00           C  
HETATM   33  O12 UNL     1      -3.958  -2.148   1.273  1.00  0.00           O  
HETATM   34  C22 UNL     1      -0.440  -1.050   0.693  1.00  0.00           C  
HETATM   35  C23 UNL     1       0.960  -0.654   1.189  1.00  0.00           C  
HETATM   36  C24 UNL     1       1.683  -0.124  -0.010  1.00  0.00           C  
HETATM   37  C25 UNL     1       0.804   0.838  -0.684  1.00  0.00           C  
HETATM   38  C26 UNL     1       0.291   0.396  -2.028  1.00  0.00           C  
HETATM   39  H1  UNL     1       2.424   1.261   2.139  1.00  0.00           H  
HETATM   40  H2  UNL     1       4.001   1.807   1.566  1.00  0.00           H  
HETATM   41  H3  UNL     1       3.802   0.178   2.322  1.00  0.00           H  
HETATM   42  H4  UNL     1       3.765  -1.590   1.011  1.00  0.00           H  
HETATM   43  H5  UNL     1       3.774  -1.374  -0.790  1.00  0.00           H  
HETATM   44  H6  UNL     1       5.583   0.361   0.885  1.00  0.00           H  
HETATM   45  H7  UNL     1       6.303  -2.857  -1.229  1.00  0.00           H  
HETATM   46  H8  UNL     1       8.057  -4.336   0.217  1.00  0.00           H  
HETATM   47  H9  UNL     1       7.035  -0.979   2.512  1.00  0.00           H  
HETATM   48  H10 UNL     1       4.301   2.049  -0.252  1.00  0.00           H  
HETATM   49  H11 UNL     1       3.051   3.140  -1.763  1.00  0.00           H  
HETATM   50  H12 UNL     1       2.548   1.655  -2.559  1.00  0.00           H  
HETATM   51  H13 UNL     1       1.597   2.630   0.208  1.00  0.00           H  
HETATM   52  H14 UNL     1      -0.840   2.294   1.710  1.00  0.00           H  
HETATM   53  H15 UNL     1      -1.746   0.397   1.474  1.00  0.00           H  
HETATM   54  H16 UNL     1      -3.476   0.163   1.226  1.00  0.00           H  
HETATM   55  H17 UNL     1      -5.549   1.541   0.999  1.00  0.00           H  
HETATM   56  H18 UNL     1      -6.582   1.152  -1.860  1.00  0.00           H  
HETATM   57  H19 UNL     1      -6.093   2.668  -1.060  1.00  0.00           H  
HETATM   58  H20 UNL     1      -7.898   2.678   0.086  1.00  0.00           H  
HETATM   59  H21 UNL     1      -6.236  -0.595   1.527  1.00  0.00           H  
HETATM   60  H22 UNL     1      -8.230  -0.216   0.807  1.00  0.00           H  
HETATM   61  H23 UNL     1      -5.730  -1.290  -1.420  1.00  0.00           H  
HETATM   62  H24 UNL     1      -6.956  -2.629   0.487  1.00  0.00           H  
HETATM   63  H25 UNL     1      -3.595  -2.072  -0.735  1.00  0.00           H  
HETATM   64  H26 UNL     1      -4.744  -2.755   1.403  1.00  0.00           H  
HETATM   65  H27 UNL     1      -0.388  -1.676  -0.200  1.00  0.00           H  
HETATM   66  H28 UNL     1      -0.865  -1.676   1.505  1.00  0.00           H  
HETATM   67  H29 UNL     1       1.422  -1.596   1.539  1.00  0.00           H  
HETATM   68  H30 UNL     1       0.809   0.033   2.011  1.00  0.00           H  
HETATM   69  H31 UNL     1       1.766  -1.012  -0.714  1.00  0.00           H  
HETATM   70  H32 UNL     1      -0.816   0.394  -2.105  1.00  0.00           H  
HETATM   71  H33 UNL     1       0.624  -0.624  -2.303  1.00  0.00           H  
HETATM   72  H34 UNL     1       0.630   1.058  -2.869  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   13   36
CONECT    3    4   42   43
CONECT    4    5   10   44
CONECT    5    6    9    9
CONECT    6    7    7   45
CONECT    7    8   46
CONECT    8    9
CONECT    9   47
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   48
CONECT   14   15   49   50
CONECT   15   16   37   51
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   21   37
CONECT   20   52
CONECT   21   22   34   53
CONECT   22   23
CONECT   23   24   32   54
CONECT   24   25
CONECT   25   26   28   55
CONECT   26   27   56   57
CONECT   27   58
CONECT   28   29   30   59
CONECT   29   60
CONECT   30   31   32   61
CONECT   31   62
CONECT   32   33   63
CONECT   33   64
CONECT   34   35   65   66
CONECT   35   36   67   68
CONECT   36   37   69
CONECT   37   38
CONECT   38   70   71   72
END

HMDB0249346
     RDKit          3D
Borapetoside
 72 77  0  0  0  0  0  0  0  0999 V2000
    3.3108    0.9118    1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    0.3500    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873   -0.8967    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393   -0.4566    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3528   -1.5452    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6843   -2.6459   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764   -3.4053    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7741   -2.7945    1.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0769   -1.6973    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538    0.0150   -1.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421    0.6327   -1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252    0.6334   -2.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194    1.3030   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373    2.1087   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    2.2552   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    2.8459   -1.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718    2.3217   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274    2.6714   -1.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4179    1.3066    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264    2.0638    1.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    0.2004    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3327   -0.0986   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850   -0.0963    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4086    0.8147   -0.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680    0.8957    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576    1.6597   -0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8575    1.7898   -0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2739   -0.4194    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6253   -0.3923    0.0425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5949   -1.5071   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1573   -2.7566   -0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1315   -1.5102    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578   -2.1480    1.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   -1.0497    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600   -0.6537    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825   -0.1240   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036    0.8383   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    0.3956   -2.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    1.2614    2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    1.8074    1.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018    0.1777    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7653   -1.5905    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7739   -1.3742   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    0.3614    0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029   -2.8567   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0575   -4.3363    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351   -0.9787    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014    2.0489   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    3.1404   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    1.6549   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966    2.6304    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    2.2943    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7460    0.3974    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    0.1628    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5489    1.5414    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5819    1.1517   -1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0931    2.6679   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8976    2.6784    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2357   -0.5946    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2295   -0.2158    0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7303   -1.2899   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9561   -2.6295    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5945   -2.0722   -0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7443   -2.7550    1.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879   -1.6759   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645   -1.6756    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -1.5963    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    0.0330    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -1.0124   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    0.3943   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -0.6240   -2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302    1.0575   -2.8688 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
  7  8  1  0
  8  9  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 21 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 13  2  1  0
 37 15  1  0
 36  2  1  0
  9  5  2  0
 37 19  1  0
 32 23  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 20 52  1  0
 21 53  1  0
 23 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 34 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
 38 70  1  0
 38 71  1  0
 38 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₁₂

Average Molecular Weight

538.546

Monoisotopic Molecular Weight

538.205026535

IUPAC Name

4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione

Traditional Name

borapetoside A

CAS Registry Number

Not Available

SMILES

CC12C3CC4C(=O)OC(CC4(C)C1CCC(OC1OC(CO)C(O)C(O)C1O)C2(O)C(=O)O3)C1=COC=C1

InChI Identifier

InChI=1S/C26H34O12/c1-24-8-13(11-5-6-34-10-11)35-21(31)12(24)7-17-25(2)15(24)3-4-16(26(25,33)23(32)38-17)37-22-20(30)19(29)18(28)14(9-27)36-22/h5-6,10,12-20,22,27-30,33H,3-4,7-9H2,1-2H3

InChI Key

GCXIISSOWSXMCD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Monosaccharide
Oxane
Pyran
Tertiary alcohol
Tetrahydrofuran
Heteroaromatic compound
Cyclic alcohol
Furan
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Polyol
Acetal
Organooxygen compound
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	0.25	ALOGPS
logP	-0.56	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	11.05	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	185.35 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	123.11 m³·mol⁻¹	ChemAxon
Polarizability	53.87 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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-2H]-	249.623	30932474
DeepCCS	[M+Na]+	225.069	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Borapetoside	CC12C3CC4C(=O)OC(CC4(C)C1CCC(OC1OC(CO)C(O)C(O)C1O)C2(O)C(=O)O3)C1=COC=C1	3704.9	Standard polar	33892256
Borapetoside	CC12C3CC4C(=O)OC(CC4(C)C1CCC(OC1OC(CO)C(O)C(O)C1O)C2(O)C(=O)O3)C1=COC=C1	3730.2	Standard non polar	33892256
Borapetoside	CC12C3CC4C(=O)OC(CC4(C)C1CCC(OC1OC(CO)C(O)C(O)C1O)C2(O)C(=O)O3)C1=COC=C1	4698.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Borapetoside,2TBDMS,isomer #9	CC12CC(C3=COC=C3)OC(=O)C1CC1OC(=O)C3(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)CCC2C13C	4721.5	Semi standard non polar	33892256
Borapetoside,2TBDMS,isomer #9	CC12CC(C3=COC=C3)OC(=O)C1CC1OC(=O)C3(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)CCC2C13C	4464.6	Standard non polar	33892256
Borapetoside,2TBDMS,isomer #9	CC12CC(C3=COC=C3)OC(=O)C1CC1OC(=O)C3(O)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)CCC2C13C	5506.9	Standard polar	33892256
Borapetoside,3TBDMS,isomer #10	CC12CC(C3=COC=C3)OC(=O)C1CC1OC(=O)C3(O[Si](C)(C)C(C)(C)C)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)CCC2C13C	4864.6	Semi standard non polar	33892256
Borapetoside,3TBDMS,isomer #10	CC12CC(C3=COC=C3)OC(=O)C1CC1OC(=O)C3(O[Si](C)(C)C(C)(C)C)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)CCC2C13C	4690.5	Standard non polar	33892256
Borapetoside,3TBDMS,isomer #10	CC12CC(C3=COC=C3)OC(=O)C1CC1OC(=O)C3(O[Si](C)(C)C(C)(C)C)C(OC4OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)CCC2C13C	5204.2	Standard polar	33892256
Borapetoside,3TBDMS,isomer #6	CC12CC(C3=COC=C3)OC(=O)C1CC1OC(=O)C3(O)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)CCC2C13C	4833.8	Semi standard non polar	33892256
Borapetoside,3TBDMS,isomer #6	CC12CC(C3=COC=C3)OC(=O)C1CC1OC(=O)C3(O)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)CCC2C13C	4703.4	Standard non polar	33892256
Borapetoside,3TBDMS,isomer #6	CC12CC(C3=COC=C3)OC(=O)C1CC1OC(=O)C3(O)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)CCC2C13C	5339.3	Standard polar	33892256
Borapetoside,3TBDMS,isomer #9	CC12CC(C3=COC=C3)OC(=O)C1CC1OC(=O)C3(O)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)CCC2C13C	4808.6	Semi standard non polar	33892256
Borapetoside,3TBDMS,isomer #9	CC12CC(C3=COC=C3)OC(=O)C1CC1OC(=O)C3(O)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)CCC2C13C	4659.7	Standard non polar	33892256
Borapetoside,3TBDMS,isomer #9	CC12CC(C3=COC=C3)OC(=O)C1CC1OC(=O)C3(O)C(OC4OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C4O[Si](C)(C)C(C)(C)C)CCC2C13C	5268.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Borapetoside GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-03	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 - Borapetoside 10V, Positive-QTOF	splash10-000i-0003190000-40b15267da5200ad2f6b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Borapetoside 20V, Positive-QTOF	splash10-0a4r-0029440000-e7f62f48b9111145ebc9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Borapetoside 40V, Positive-QTOF	splash10-01p2-9504310000-b263c2b051179c22e087	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Borapetoside 10V, Negative-QTOF	splash10-01p9-1900160000-926d560879f11e43c22c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Borapetoside 20V, Negative-QTOF	splash10-000f-9200870000-e53cfb18084f85b25046	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Borapetoside 40V, Negative-QTOF	splash10-0006-9012210000-a801904a33dc2739f725	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

Not Available

METLIN ID

Not Available

PubChem Compound

14671115

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 Borapetoside (HMDB0249346)

MOL for HMDB0249346 (Borapetoside)

3D MOL for HMDB0249346 (Borapetoside)

3D SDF for HMDB0249346 (Borapetoside)

3D-SDF for HMDB0249346 (Borapetoside)

PDB for HMDB0249346 (Borapetoside)

3D PDB for HMDB0249346 (Borapetoside)

SMILES for HMDB0249346 (Borapetoside)

INCHI for HMDB0249346 (Borapetoside)

Structure for HMDB0249346 (Borapetoside)

3D Structure for HMDB0249346 (Borapetoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra