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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:59:33 UTC

Update Date

2021-09-26 22:58:55 UTC

HMDB ID

HMDB0248568

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Arctiin

Description

Arctii;NSC 315527;Arctigenin-4-glucoside belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Based on a literature review very few articles have been published on Arctii;NSC 315527;Arctigenin-4-glucoside. This compound has been identified in human blood as reported by (PMID: 31557052 ). Arctiin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Arctiin 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


  Mrv1533004161522542D          

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  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END

HMDB0248568
     RDKit          3D
Arctiin
 72 75  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004161522542D          

 38 41  0  0  0  0            999 V2000
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 15 34  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  2  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248568

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CC2COC(=O)C2CC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3

> <INCHI_KEY>
XOJVHLIYNSOZOO-UHFFFAOYSA-N

> <FORMULA>
C27H34O11

> <MOLECULAR_WEIGHT>
534.558

> <EXACT_MASS>
534.210111915

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.41112197710589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.169608473666667

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196043729445432

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20001489976324

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
153.37

> <JCHEM_REFRACTIVITY>
132.26110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248568
     RDKit          3D
Arctiin
 72 75  0  0  0  0  0  0  0  0999 V2000
    9.0129    0.9266   -2.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7021    0.1489   -0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970    0.2402   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388    1.0375   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522    1.1242   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    0.4047    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.5001    1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -0.5101    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -1.9474    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -2.6802   -0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826   -1.8828   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -2.3787   -2.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.5084   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013    0.5620   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    0.4988   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443   -0.1959   -1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.2184   -1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762    0.4320   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771    0.4091    0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9620   -0.2210   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4953   -1.1160    0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6647   -1.7066    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6892   -1.5015    1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9261   -2.0829    0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1778   -1.2454   -1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5157   -1.6929   -1.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2225    0.2532   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3870    0.7005   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9821    0.8504   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3182    1.6309    0.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    1.1294    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050    1.7816    1.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897    2.5188    2.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    1.1499    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108   -0.4004    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928   -0.4738    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9182   -1.2804    1.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364   -2.0621    2.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0768    0.8179   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3503    0.6346   -2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573    1.9980   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564    1.6046   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    1.7811   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    0.4348    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052    1.4977    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -0.4087    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -2.3080    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528   -2.1085    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978   -0.3520   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    0.4746   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    1.5361   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154   -0.7339   -2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -0.7689   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316   -0.7634   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5094   -2.8117    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2599   -1.9667    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8098   -0.4305    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6235   -1.4911    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5924   -1.7361   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0981   -0.9987   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3512    0.4868   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3631    1.6842   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069    1.5032   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5375    1.8540    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    1.8643    2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    3.4533    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    2.7369    3.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.7231    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.9837    2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0375   -2.9295    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -1.4844    3.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5652   -2.4098    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 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  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
  6 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 36  3  1  0
 13  8  1  0
 34 15  1  0
 29 20  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 33 65  1  0
 33 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 38 70  1  0
 38 71  1  0
 38 72  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.755  -7.835   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.231  -9.300   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.771  -9.300   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.676 -10.546   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.247  -7.835   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.712  -7.359   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.032  -5.853   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.496  -5.377   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.817  -3.871   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.672  -2.840   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -7.992  -1.334   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.457  -0.858   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -10.601  -1.888   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -12.066  -1.413   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.210  -2.443   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -12.890  -3.949   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -12.386   0.094   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -13.851   0.570   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -11.242   1.124   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -11.562   2.631   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.777   0.648   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.633   1.679   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.207  -3.316   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.063  -2.286   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.598  -2.762   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.887  -4.822   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20   30                                                  
CONECT   30   29                                                            
CONECT   31   18   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   15                                                       
CONECT   35    6   36                                                       
CONECT   36   35    3   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0248568
HETATM    1  C1  UNL     1       9.013   0.927  -2.030  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.702   0.149  -0.876  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.397   0.240  -0.385  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.439   1.038  -0.972  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.152   1.124  -0.484  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.769   0.405   0.628  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.389   0.500   1.148  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.448  -0.510   0.564  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.899  -1.947   0.846  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.152  -2.680  -0.139  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.983  -1.883  -1.261  1.00  0.00           C  
HETATM   12  O3  UNL     1       1.541  -2.379  -2.344  1.00  0.00           O  
HETATM   13  C10 UNL     1       2.388  -0.508  -0.926  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.501   0.562  -1.489  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.101   0.499  -1.076  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.844  -0.196  -1.789  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.174  -0.218  -1.336  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.576   0.432  -0.197  1.00  0.00           C  
HETATM   19  O4  UNL     1      -3.877   0.409   0.244  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.962  -0.221  -0.321  1.00  0.00           C  
HETATM   21  O5  UNL     1      -5.495  -1.116   0.611  1.00  0.00           O  
HETATM   22  C17 UNL     1      -6.665  -1.707   0.203  1.00  0.00           C  
HETATM   23  C18 UNL     1      -7.689  -1.502   1.312  1.00  0.00           C  
HETATM   24  O6  UNL     1      -8.926  -2.083   0.967  1.00  0.00           O  
HETATM   25  C19 UNL     1      -7.178  -1.245  -1.121  1.00  0.00           C  
HETATM   26  O7  UNL     1      -8.516  -1.693  -1.220  1.00  0.00           O  
HETATM   27  C20 UNL     1      -7.223   0.253  -1.258  1.00  0.00           C  
HETATM   28  O8  UNL     1      -8.387   0.701  -0.613  1.00  0.00           O  
HETATM   29  C21 UNL     1      -5.982   0.850  -0.676  1.00  0.00           C  
HETATM   30  O9  UNL     1      -6.318   1.631   0.416  1.00  0.00           O  
HETATM   31  C22 UNL     1      -1.607   1.129   0.511  1.00  0.00           C  
HETATM   32  O10 UNL     1      -2.005   1.782   1.651  1.00  0.00           O  
HETATM   33  C23 UNL     1      -1.090   2.519   2.440  1.00  0.00           C  
HETATM   34  C24 UNL     1      -0.307   1.150   0.066  1.00  0.00           C  
HETATM   35  C25 UNL     1       5.711  -0.400   1.233  1.00  0.00           C  
HETATM   36  C26 UNL     1       6.993  -0.474   0.730  1.00  0.00           C  
HETATM   37  O11 UNL     1       7.918  -1.280   1.345  1.00  0.00           O  
HETATM   38  C27 UNL     1       7.636  -2.062   2.492  1.00  0.00           C  
HETATM   39  H1  UNL     1      10.077   0.818  -2.312  1.00  0.00           H  
HETATM   40  H2  UNL     1       8.350   0.635  -2.884  1.00  0.00           H  
HETATM   41  H3  UNL     1       8.757   1.998  -1.810  1.00  0.00           H  
HETATM   42  H4  UNL     1       6.756   1.605  -1.856  1.00  0.00           H  
HETATM   43  H5  UNL     1       4.429   1.781  -0.999  1.00  0.00           H  
HETATM   44  H6  UNL     1       3.403   0.435   2.254  1.00  0.00           H  
HETATM   45  H7  UNL     1       3.005   1.498   0.885  1.00  0.00           H  
HETATM   46  H8  UNL     1       1.451  -0.409   0.989  1.00  0.00           H  
HETATM   47  H9  UNL     1       2.576  -2.308   1.820  1.00  0.00           H  
HETATM   48  H10 UNL     1       3.953  -2.108   0.597  1.00  0.00           H  
HETATM   49  H11 UNL     1       3.398  -0.352  -1.367  1.00  0.00           H  
HETATM   50  H12 UNL     1       1.574   0.475  -2.611  1.00  0.00           H  
HETATM   51  H13 UNL     1       1.985   1.536  -1.256  1.00  0.00           H  
HETATM   52  H14 UNL     1      -0.615  -0.734  -2.697  1.00  0.00           H  
HETATM   53  H15 UNL     1      -2.878  -0.769  -1.917  1.00  0.00           H  
HETATM   54  H16 UNL     1      -4.732  -0.763  -1.234  1.00  0.00           H  
HETATM   55  H17 UNL     1      -6.509  -2.812   0.132  1.00  0.00           H  
HETATM   56  H18 UNL     1      -7.260  -1.967   2.222  1.00  0.00           H  
HETATM   57  H19 UNL     1      -7.810  -0.430   1.481  1.00  0.00           H  
HETATM   58  H20 UNL     1      -9.624  -1.491   1.394  1.00  0.00           H  
HETATM   59  H21 UNL     1      -6.592  -1.736  -1.939  1.00  0.00           H  
HETATM   60  H22 UNL     1      -9.098  -0.999  -1.620  1.00  0.00           H  
HETATM   61  H23 UNL     1      -7.351   0.487  -2.339  1.00  0.00           H  
HETATM   62  H24 UNL     1      -8.363   1.684  -0.605  1.00  0.00           H  
HETATM   63  H25 UNL     1      -5.507   1.503  -1.426  1.00  0.00           H  
HETATM   64  H26 UNL     1      -5.537   1.854   0.989  1.00  0.00           H  
HETATM   65  H27 UNL     1      -0.223   1.864   2.642  1.00  0.00           H  
HETATM   66  H28 UNL     1      -0.797   3.453   1.960  1.00  0.00           H  
HETATM   67  H29 UNL     1      -1.593   2.737   3.410  1.00  0.00           H  
HETATM   68  H30 UNL     1       0.394   1.723   0.683  1.00  0.00           H  
HETATM   69  H31 UNL     1       5.422  -0.984   2.125  1.00  0.00           H  
HETATM   70  H32 UNL     1       7.038  -2.929   2.157  1.00  0.00           H  
HETATM   71  H33 UNL     1       7.044  -1.484   3.252  1.00  0.00           H  
HETATM   72  H34 UNL     1       8.565  -2.410   2.990  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3
CONECT    3    4    4   36
CONECT    4    5   42
CONECT    5    6    6   43
CONECT    6    7   35
CONECT    7    8   44   45
CONECT    8    9   13   46
CONECT    9   10   47   48
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   49
CONECT   14   15   50   51
CONECT   15   16   16   34
CONECT   16   17   52
CONECT   17   18   18   53
CONECT   18   19   31
CONECT   19   20
CONECT   20   21   29   54
CONECT   21   22
CONECT   22   23   25   55
CONECT   23   24   56   57
CONECT   24   58
CONECT   25   26   27   59
CONECT   26   60
CONECT   27   28   29   61
CONECT   28   62
CONECT   29   30   63
CONECT   30   64
CONECT   31   32   34   34
CONECT   32   33
CONECT   33   65   66   67
CONECT   34   68
CONECT   35   36   36   69
CONECT   36   37
CONECT   37   38
CONECT   38   70   71   72
END

HMDB0248568
     RDKit          3D
Arctiin
 72 75  0  0  0  0  0  0  0  0999 V2000
    9.0129    0.9266   -2.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7021    0.1489   -0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970    0.2402   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388    1.0375   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1522    1.1242   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    0.4047    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    0.5001    1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -0.5101    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -1.9474    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -2.6802   -0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9826   -1.8828   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -2.3787   -2.3437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -0.5084   -0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013    0.5620   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    0.4988   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443   -0.1959   -1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.2184   -1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5762    0.4320   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771    0.4091    0.2442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9620   -0.2210   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4953   -1.1160    0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6647   -1.7066    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6892   -1.5015    1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9261   -2.0829    0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1778   -1.2454   -1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5157   -1.6929   -1.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2225    0.2532   -1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3870    0.7005   -0.6133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9821    0.8504   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3182    1.6309    0.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    1.1294    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050    1.7816    1.6511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897    2.5188    2.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    1.1499    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7108   -0.4004    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928   -0.4738    0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9182   -1.2804    1.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364   -2.0621    2.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0768    0.8179   -2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3503    0.6346   -2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573    1.9980   -1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564    1.6046   -1.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292    1.7811   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    0.4348    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0052    1.4977    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -0.4087    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -2.3080    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528   -2.1085    0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978   -0.3520   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5740    0.4746   -2.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    1.5361   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154   -0.7339   -2.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782   -0.7689   -1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7316   -0.7634   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5094   -2.8117    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2599   -1.9667    2.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8098   -0.4305    1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6235   -1.4911    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5924   -1.7361   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0981   -0.9987   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3512    0.4868   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3631    1.6842   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5069    1.5032   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5375    1.8540    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227    1.8643    2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    3.4533    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932    2.7369    3.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.7231    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.9837    2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0375   -2.9295    2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0436   -1.4844    3.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5652   -2.4098    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 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  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 18 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  2  0
  6 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 36  3  1  0
 13  8  1  0
 34 15  1  0
 29 20  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 33 65  1  0
 33 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 38 70  1  0
 38 71  1  0
 38 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₄O₁₁

Average Molecular Weight

534.558

Monoisotopic Molecular Weight

534.210111915

IUPAC Name

4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

Traditional Name

4-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(CC2COC(=O)C2CC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C2)C=C1OC

InChI Identifier

InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3

InChI Key

XOJVHLIYNSOZOO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Dibenzylbutyrolactone
Lignan lactone
Tetrahydrofuran lignan
9,9p-epoxylignan
Furanoid lignan
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Phenolic glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
O-dimethoxybenzene
Dimethoxybenzene
Methoxybenzene
Phenol ether
Anisole
Phenoxy compound
Alkyl aryl ether
Fatty acyl
Oxane
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Gamma butyrolactone
Oxolane
Lactone
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organic oxide
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.71	ALOGPS
logP	1.17	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	153.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	132.26 m³·mol⁻¹	ChemAxon
Polarizability	54.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	218.422	30932474
DeepCCS	[M-H]-	216.027	30932474
DeepCCS	[M-2H]-	248.911	30932474
DeepCCS	[M+Na]+	224.465	30932474
AllCCS	[M+H]+	225.0	32859911
AllCCS	[M+H-H2O]+	223.6	32859911
AllCCS	[M+NH4]+	226.4	32859911
AllCCS	[M+Na]+	226.7	32859911
AllCCS	[M-H]-	214.0	32859911
AllCCS	[M+Na-2H]-	215.8	32859911
AllCCS	[M+HCOO]-	217.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Arctiin	COC1=CC=C(CC2COC(=O)C2CC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C2)C=C1OC	4648.5	Standard polar	33892256
Arctiin	COC1=CC=C(CC2COC(=O)C2CC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C2)C=C1OC	4241.9	Standard non polar	33892256
Arctiin	COC1=CC=C(CC2COC(=O)C2CC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C2)C=C1OC	4589.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Arctiin GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Arctiin 6V, Positive-QTOF	splash10-003i-2910000000-5c3d4f221767f30b9339	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Arctiin 6V, Positive-QTOF	splash10-00di-0009010000-d369967bf8c4ca0ae6b4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Arctiin 6V, Positive-QTOF	splash10-00di-0009010000-7f9c19e65e21e0f78296	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Arctiin 6V, Negative-QTOF	splash10-00di-0219010000-ceb33f22fd7ebe92aa80	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Arctiin 6V, Positive-QTOF	splash10-00di-0009000000-a4458af881b0d2af84fe	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Arctiin 6V, Positive-QTOF	splash10-000i-4900000000-ca6edd2d7acfbe3fa1ae	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Arctiin 6V, Positive-QTOF	splash10-0019-4900000000-6a902abd1e6449939888	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Arctiin 6V, Positive-QTOF	splash10-00di-0209000000-9a6d6c307e00edfaf514	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Arctiin 6V, Positive-QTOF	splash10-00di-2139000000-64cb768ffa0b32e319d6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Arctiin 6V, Positive-QTOF	splash10-05fr-0219000000-5d65ba67ec7ed0aeb3fd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Arctiin 6V, Positive-QTOF	splash10-00di-1509000000-5ac3d374247e590c0097	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Arctiin 6V, Positive-QTOF	splash10-00di-0009010000-26f03654d95a253a7018	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arctiin 10V, Positive-QTOF	splash10-007a-0828090000-f803cd592bea9e1a7bf6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arctiin 20V, Positive-QTOF	splash10-000i-0914120000-813b99d319f0905ef615	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arctiin 40V, Positive-QTOF	splash10-0080-2819310000-e564f38b7a37e3ff4402	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arctiin 10V, Negative-QTOF	splash10-001i-0003090000-3878468b16540d319082	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arctiin 20V, Negative-QTOF	splash10-0ac0-2309670000-2dffd5d6218366f9cfb9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Arctiin 40V, Negative-QTOF	splash10-0a4i-6529210000-a290a4b53648a7e2705f	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

2893927

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3660596

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 Arctiin (HMDB0248568)

MOL for HMDB0248568 (Arctiin)

3D MOL for HMDB0248568 (Arctiin)

3D SDF for HMDB0248568 (Arctiin)

3D-SDF for HMDB0248568 (Arctiin)

PDB for HMDB0248568 (Arctiin)

3D PDB for HMDB0248568 (Arctiin)

SMILES for HMDB0248568 (Arctiin)

INCHI for HMDB0248568 (Arctiin)

Structure for HMDB0248568 (Arctiin)

3D Structure for HMDB0248568 (Arctiin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra