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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:57:42 UTC

Update Date

2021-09-24 03:57:42 UTC

HMDB ID

HMDB0303701

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Strictinin

Description

Strictinin is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Strictinin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Strictinin can be found in cloves, guava, pomegranate, and tea, which makes strictinin a potential biomarker for the consumption of these food products. Strictinin is a bioactive chemical of the ellagitannin family of hydrolyzable tannins.This compound shows activity against influenza virus .

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241215332D          

 45 49  0  0  0  0            999 V2000
   -2.3055    0.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -0.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807   -1.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910    0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807    0.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    1.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2695   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5448   -1.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -1.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5448   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0958    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958    1.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 45  1  0  0  0  0
M  END

HMDB0303701
     RDKit          3D
Strictinin
 67 71  0  0  0  0  0  0  0  0999 V2000
    3.6704   -0.7657    2.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -0.5371    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 67  1  0
M  END


  Mrv0541 02241215332D          

 45 49  0  0  0  0            999 V2000
   -2.3055    0.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7910    1.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128    0.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695   -0.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180    0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277    0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   -1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0180   -1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128   -1.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 42  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 40  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  2  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303701

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OCC2OC1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)21(37)23-13(43-27)5-42-25(40)7-3-11(30)17(33)19(35)14(7)15-8(26(41)44-23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-38H,5H2

> <INCHI_KEY>
FYIJLTSMNXUNLT-UHFFFAOYSA-N

> <FORMULA>
C27H22O18

> <MOLECULAR_WEIGHT>
634.4528

> <EXACT_MASS>
634.0806139

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
56.08608159232128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-13-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.095251979

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.922915140579311

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.408069613029748

> <JCHEM_PKA_STRONGEST_BASIC>
-5.54913748874537

> <JCHEM_POLAR_SURFACE_AREA>
310.65999999999997

> <JCHEM_REFRACTIVITY>
142.29569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-13-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303701
     RDKit          3D
Strictinin
 67 71  0  0  0  0  0  0  0  0999 V2000
    3.6704   -0.7657    2.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -0.5371    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -0.0433   -0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    0.2337   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385   -0.6327   -0.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    0.0167   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -0.9456   -2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -1.3675   -1.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -1.4458    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -2.3746    0.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -0.6391    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -0.5628    2.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    0.0909    3.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566    0.1320    4.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084    0.6904    2.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052    1.3701    3.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785    0.6213    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8506    1.2463    0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741   -0.0220    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    0.0246   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485    0.5742   -2.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469    0.5235   -3.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4939   -0.0360   -3.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0463   -0.0603   -4.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560   -0.5652   -2.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4107   -1.1232   -2.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6124   -0.5455   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3504   -1.1041   -0.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650    1.2878   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    2.1841   -2.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    1.0046   -0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    0.9078   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761    2.1555   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593    2.9868   -1.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    1.6925   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025    2.4268    0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137   -0.8025    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166   -0.5516   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7697   -0.8112   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4614   -0.5597   -1.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374   -1.3172    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8091   -1.5782    0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196   -1.5554    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3876   -2.0676    3.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707   -1.3039    2.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -0.0101    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284    0.6520   -2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -0.4723   -2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -1.8060   -2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -1.0254    2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315    0.5967    5.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038    1.4788    4.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4831    1.7253    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    0.9441   -4.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9579   -0.4855   -4.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9883   -1.5408   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1532   -1.2570    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503    0.3563    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    2.6738    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    2.7394   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    1.7803   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    3.3986    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974   -0.1581   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4364   -0.7128   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2625   -1.9457    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355   -2.2663    3.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787   -1.5169    3.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 35  4  1  0
 45 37  1  0
 32  6  1  0
 19 11  1  0
 27 20  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
 12 50  1  0
 14 51  1  0
 16 52  1  0
 18 53  1  0
 22 54  1  0
 24 55  1  0
 26 56  1  0
 28 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
 38 63  1  0
 40 64  1  0
 42 65  1  0
 44 66  1  0
 45 67  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -4.304   0.552   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.426  -0.922   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.951  -2.151   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.476  -2.151   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.738  -0.798   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.476   0.430   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.951   0.430   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.180   1.659   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.689   3.381   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -9.836  -3.996   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -8.484  -3.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.008  -3.996   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.779  -3.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.779  -1.659   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.008  -0.922   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.484  -1.659   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.836  -0.922   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -9.836   0.676   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.484   1.659   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.008   0.676   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.779   1.659   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.779   3.134   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -9.836   3.873   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.484   3.134   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.008   3.873   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.008   5.594   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -7.008  -5.594   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.737  -0.798   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.475   0.430   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.951   0.430   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.811  -0.798   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.951  -2.151   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.475   3.134   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.737   1.783   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.738   1.783   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.476   3.134   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.237   1.783   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.836  -0.798   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.237  -0.798   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.500   0.430   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.025   0.430   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.287  -0.798   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.025  -2.151   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.500  -2.151   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.237  -3.381   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   28                                                  
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   16                                                  
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14    2   13   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16   11   15   17                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   18   20   24                                                  
CONECT   20   15   19   21                                                  
CONECT   21    8   20   22                                                  
CONECT   22   21   25                                                       
CONECT   23   24                                                            
CONECT   24   19   23   25                                                  
CONECT   25   22   24   26                                                  
CONECT   26   25                                                            
CONECT   27   12                                                            
CONECT   28    5   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   29   33   35                                                  
CONECT   35    6   34   36                                                  
CONECT   36   35                                                            
CONECT   37   40                                                            
CONECT   38   39                                                            
CONECT   39   38   40   44                                                  
CONECT   40   37   39   41                                                  
CONECT   41   40   42                                                       
CONECT   42   31   41   43                                                  
CONECT   43   42   44                                                       
CONECT   44   39   43   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0303701
HETATM    1  O1  UNL     1       3.670  -0.766   2.122  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.278  -0.537   1.046  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.561  -0.043  -0.021  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.172   0.234  -0.006  1.00  0.00           C  
HETATM    5  O3  UNL     1       1.539  -0.633  -0.895  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.503   0.017  -1.500  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.542  -0.946  -2.028  1.00  0.00           C  
HETATM    8  O4  UNL     1      -1.488  -1.368  -1.153  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.792  -1.446   0.145  1.00  0.00           C  
HETATM   10  O5  UNL     1      -1.204  -2.375   0.860  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.717  -0.639   0.951  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.454  -0.563   2.311  1.00  0.00           C  
HETATM   13  C8  UNL     1      -3.278   0.091   3.215  1.00  0.00           C  
HETATM   14  O6  UNL     1      -2.957   0.132   4.577  1.00  0.00           O  
HETATM   15  C9  UNL     1      -4.408   0.690   2.739  1.00  0.00           C  
HETATM   16  O7  UNL     1      -5.305   1.370   3.557  1.00  0.00           O  
HETATM   17  C10 UNL     1      -4.679   0.621   1.385  1.00  0.00           C  
HETATM   18  O8  UNL     1      -5.851   1.246   0.912  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.874  -0.022   0.458  1.00  0.00           C  
HETATM   20  C12 UNL     1      -4.341   0.025  -0.920  1.00  0.00           C  
HETATM   21  C13 UNL     1      -3.648   0.574  -2.016  1.00  0.00           C  
HETATM   22  C14 UNL     1      -4.247   0.523  -3.273  1.00  0.00           C  
HETATM   23  C15 UNL     1      -5.494  -0.036  -3.516  1.00  0.00           C  
HETATM   24  O9  UNL     1      -6.046  -0.060  -4.792  1.00  0.00           O  
HETATM   25  C16 UNL     1      -6.156  -0.565  -2.427  1.00  0.00           C  
HETATM   26  O10 UNL     1      -7.411  -1.123  -2.678  1.00  0.00           O  
HETATM   27  C17 UNL     1      -5.612  -0.546  -1.161  1.00  0.00           C  
HETATM   28  O11 UNL     1      -6.350  -1.104  -0.158  1.00  0.00           O  
HETATM   29  C18 UNL     1      -2.365   1.288  -1.879  1.00  0.00           C  
HETATM   30  O12 UNL     1      -2.249   2.184  -2.818  1.00  0.00           O  
HETATM   31  O13 UNL     1      -1.515   1.005  -0.918  1.00  0.00           O  
HETATM   32  C19 UNL     1      -0.252   0.908  -0.493  1.00  0.00           C  
HETATM   33  C20 UNL     1       0.576   2.155  -0.326  1.00  0.00           C  
HETATM   34  O14 UNL     1       0.359   2.987  -1.419  1.00  0.00           O  
HETATM   35  C21 UNL     1       2.025   1.692  -0.384  1.00  0.00           C  
HETATM   36  O15 UNL     1       2.803   2.427   0.496  1.00  0.00           O  
HETATM   37  C22 UNL     1       5.714  -0.803   0.972  1.00  0.00           C  
HETATM   38  C23 UNL     1       6.417  -0.552  -0.201  1.00  0.00           C  
HETATM   39  C24 UNL     1       7.770  -0.811  -0.246  1.00  0.00           C  
HETATM   40  O16 UNL     1       8.461  -0.560  -1.411  1.00  0.00           O  
HETATM   41  C25 UNL     1       8.437  -1.317   0.860  1.00  0.00           C  
HETATM   42  O17 UNL     1       9.809  -1.578   0.808  1.00  0.00           O  
HETATM   43  C26 UNL     1       7.720  -1.555   2.005  1.00  0.00           C  
HETATM   44  O18 UNL     1       8.388  -2.068   3.127  1.00  0.00           O  
HETATM   45  C27 UNL     1       6.371  -1.304   2.070  1.00  0.00           C  
HETATM   46  H1  UNL     1       1.799  -0.010   0.989  1.00  0.00           H  
HETATM   47  H2  UNL     1       0.828   0.652  -2.367  1.00  0.00           H  
HETATM   48  H3  UNL     1      -1.081  -0.472  -2.917  1.00  0.00           H  
HETATM   49  H4  UNL     1       0.048  -1.806  -2.446  1.00  0.00           H  
HETATM   50  H5  UNL     1      -1.558  -1.025   2.759  1.00  0.00           H  
HETATM   51  H6  UNL     1      -3.531   0.597   5.259  1.00  0.00           H  
HETATM   52  H7  UNL     1      -5.204   1.479   4.544  1.00  0.00           H  
HETATM   53  H8  UNL     1      -6.483   1.725   1.512  1.00  0.00           H  
HETATM   54  H9  UNL     1      -3.715   0.944  -4.138  1.00  0.00           H  
HETATM   55  H10 UNL     1      -6.958  -0.485  -4.884  1.00  0.00           H  
HETATM   56  H11 UNL     1      -7.988  -1.541  -1.962  1.00  0.00           H  
HETATM   57  H12 UNL     1      -6.153  -1.257   0.799  1.00  0.00           H  
HETATM   58  H13 UNL     1      -0.150   0.356   0.467  1.00  0.00           H  
HETATM   59  H14 UNL     1       0.367   2.674   0.633  1.00  0.00           H  
HETATM   60  H15 UNL     1       1.002   2.739  -2.127  1.00  0.00           H  
HETATM   61  H16 UNL     1       2.414   1.780  -1.433  1.00  0.00           H  
HETATM   62  H17 UNL     1       2.618   3.399   0.353  1.00  0.00           H  
HETATM   63  H18 UNL     1       5.897  -0.158  -1.058  1.00  0.00           H  
HETATM   64  H19 UNL     1       9.436  -0.713  -1.543  1.00  0.00           H  
HETATM   65  H20 UNL     1      10.262  -1.946   1.627  1.00  0.00           H  
HETATM   66  H21 UNL     1       7.936  -2.266   3.991  1.00  0.00           H  
HETATM   67  H22 UNL     1       5.879  -1.517   3.002  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   37
CONECT    3    4
CONECT    4    5   35   46
CONECT    5    6
CONECT    6    7   32   47
CONECT    7    8   48   49
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   19
CONECT   12   13   50
CONECT   13   14   15   15
CONECT   14   51
CONECT   15   16   17
CONECT   16   52
CONECT   17   18   19   19
CONECT   18   53
CONECT   19   20
CONECT   20   21   21   27
CONECT   21   22   29
CONECT   22   23   23   54
CONECT   23   24   25
CONECT   24   55
CONECT   25   26   27   27
CONECT   26   56
CONECT   27   28
CONECT   28   57
CONECT   29   30   30   31
CONECT   31   32
CONECT   32   33   58
CONECT   33   34   35   59
CONECT   34   60
CONECT   35   36   61
CONECT   36   62
CONECT   37   38   38   45
CONECT   38   39   63
CONECT   39   40   41   41
CONECT   40   64
CONECT   41   42   43
CONECT   42   65
CONECT   43   44   45   45
CONECT   44   66
CONECT   45   67
END

HMDB0303701
     RDKit          3D
Strictinin
 67 71  0  0  0  0  0  0  0  0999 V2000
    3.6704   -0.7657    2.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781   -0.5371    1.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -0.0433   -0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    0.2337   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5385   -0.6327   -0.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    0.0167   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -0.9456   -2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -1.3675   -1.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -1.4458    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -2.3746    0.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -0.6391    0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4535   -0.5628    2.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    0.0909    3.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566    0.1320    4.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4084    0.6904    2.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3052    1.3701    3.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785    0.6213    1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8506    1.2463    0.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741   -0.0220    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    0.0246   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485    0.5742   -2.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469    0.5235   -3.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4939   -0.0360   -3.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0463   -0.0603   -4.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1560   -0.5652   -2.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4107   -1.1232   -2.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6124   -0.5455   -1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3504   -1.1041   -0.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650    1.2878   -1.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    2.1841   -2.8178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    1.0046   -0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    0.9078   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761    2.1555   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3593    2.9868   -1.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    1.6925   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025    2.4268    0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137   -0.8025    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166   -0.5516   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7697   -0.8112   -0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4614   -0.5597   -1.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374   -1.3172    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8091   -1.5782    0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196   -1.5554    2.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3876   -2.0676    3.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707   -1.3039    2.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -0.0101    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8284    0.6520   -2.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806   -0.4723   -2.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -1.8060   -2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -1.0254    2.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5315    0.5967    5.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038    1.4788    4.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4831    1.7253    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7146    0.9441   -4.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9579   -0.4855   -4.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9883   -1.5408   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1532   -1.2570    0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503    0.3563    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    2.6738    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    2.7394   -2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    1.7803   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    3.3986    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974   -0.1581   -1.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4364   -0.7128   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2625   -1.9457    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355   -2.2663    3.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8787   -1.5169    3.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 35  4  1  0
 45 37  1  0
 32  6  1  0
 19 11  1  0
 27 20  1  0
  4 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
 12 50  1  0
 14 51  1  0
 16 52  1  0
 18 53  1  0
 22 54  1  0
 24 55  1  0
 26 56  1  0
 28 57  1  0
 32 58  1  0
 33 59  1  0
 34 60  1  0
 35 61  1  0
 36 62  1  0
 38 63  1  0
 40 64  1  0
 42 65  1  0
 44 66  1  0
 45 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₂₂O₁₈

Average Molecular Weight

634.4528

Monoisotopic Molecular Weight

634.0806139

IUPAC Name

3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-13-yl 3,4,5-trihydroxybenzoate

Traditional Name

3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-13-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OCC2OC1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)21(37)23-13(43-27)5-42-25(40)7-3-11(30)17(33)19(35)14(7)15-8(26(41)44-23)4-12(31)18(34)20(15)36/h1-4,13,21-23,27-38H,5H2

InChI Key

FYIJLTSMNXUNLT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Tricarboxylic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Secondary alcohol
1,2-diol
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Polyol
Oxacycle
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Guava (FooDB: FOOD00150)
Pomegranate (FooDB: FOOD00151)

Tea

Herb and spice

Spice

Cloves (FooDB: FOOD00179)

Not Available

topoisomerase-II inhibitor (HMDB: HMDB0303701)

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	1.69	ALOGPS
logP	1.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	7.41	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	310.66 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	142.3 m³·mol⁻¹	ChemAxon
Polarizability	56.09 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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
AllCCS	[M+H]+	230.349	32859911
AllCCS	[M+H-H2O]+	229.278	32859911
AllCCS	[M+Na]+	231.568	32859911
AllCCS	[M+NH4]+	231.301	32859911
AllCCS	[M-H]-	226.872	32859911
AllCCS	[M+Na-2H]-	228.436	32859911
AllCCS	[M+HCOO]-	230.29	32859911
DeepCCS	[M+H]+	236.342	30932474
DeepCCS	[M-H]-	234.517	30932474
DeepCCS	[M-2H]-	267.759	30932474
DeepCCS	[M+Na]+	241.983	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strictinin 10V, Positive-QTOF	splash10-0v4i-0903102000-22f1672ea35a0d04d74c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strictinin 20V, Positive-QTOF	splash10-0udi-0900100000-f993ec285704d790a4d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strictinin 40V, Positive-QTOF	splash10-0fmi-0952000000-bb37d644f04cc17f6dba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strictinin 10V, Negative-QTOF	splash10-0gc0-0901214000-7e3a02fc286c9e0261df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strictinin 20V, Negative-QTOF	splash10-014i-2900201000-7c9b9a9b32a453313af0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strictinin 40V, Negative-QTOF	splash10-014i-3923000000-1682f00db6df774be549	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strictinin 10V, Positive-QTOF	splash10-014r-0000904000-68781a47aa22bce013b5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strictinin 20V, Positive-QTOF	splash10-00kr-0511925000-827e6e832d507d31600f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strictinin 40V, Positive-QTOF	splash10-0fb9-3903200000-7d18e8eda0850b96ead8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strictinin 10V, Negative-QTOF	splash10-001i-0210509000-cc4e2fb771e7ba108191	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strictinin 20V, Negative-QTOF	splash10-02vl-0706924000-de1fd5d09b8150166d64	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Strictinin 40V, Negative-QTOF	splash10-00mn-6900020000-e1b70d93f44b17581c89	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB018806

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Strictinin

METLIN ID

Not Available

PubChem Compound

13917511

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

Not Available

Showing metabocard for Strictinin (HMDB0303701)

MOL for HMDB0303701 (Strictinin)

3D MOL for HMDB0303701 (Strictinin)

3D SDF for HMDB0303701 (Strictinin)

3D-SDF for HMDB0303701 (Strictinin)

PDB for HMDB0303701 (Strictinin)

3D PDB for HMDB0303701 (Strictinin)

SMILES for HMDB0303701 (Strictinin)

INCHI for HMDB0303701 (Strictinin)

Structure for HMDB0303701 (Strictinin)

3D Structure for HMDB0303701 (Strictinin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra