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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 18:06:56 UTC

Update Date

2021-09-23 18:06:56 UTC

HMDB ID

HMDB0302482

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Hydroxyarctiin

Description

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

Structure

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


  Mrv0541 02241212542D          

 39 42  0  0  0  0            999 V2000
   -3.2411   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -2.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5279   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2424   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  7 10  1  0  0  0  0
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 10  9  1  0  0  0  0
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  3 22  1  0  0  0  0
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 27 28  1  0  0  0  0
 34 22  1  1  0  0  0
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 31 37  1  6  0  0  0
 32 33  1  0  0  0  0
 32 38  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  6  0  0  0
 36 39  1  0  0  0  0
M  END

HMDB0302482
     RDKit          3D
2-Hydroxyarctiin
 73 76  0  0  0  0  0  0  0  0999 V2000
   10.2043   -1.6259   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 70  1  0
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 39 72  1  0
 39 73  1  0
M  END


  Mrv0541 02241212542D          

 39 42  0  0  0  0            999 V2000
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   -7.5279   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5279   -4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0990   -5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2424   -3.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  7 10  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
  9  8  1  0  0  0  0
  8 14  1  0  0  0  0
 19 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 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
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 34 22  1  1  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 36  1  1  0  0  0
 32 31  1  0  0  0  0
 31 37  1  6  0  0  0
 32 33  1  0  0  0  0
 32 38  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  6  0  0  0
 36 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302482

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C2)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16?,21-,22-,23+,24-,25-,27?/m1/s1

> <INCHI_KEY>
LWYAMIUSVGPFKS-QXWATFLLSA-N

> <FORMULA>
C27H34O12

> <MOLECULAR_WEIGHT>
550.5517

> <EXACT_MASS>
550.205026552

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
54.830083780205314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.30783261766666714

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.384357569624765

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.785141516861652

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
173.6

> <JCHEM_REFRACTIVITY>
133.7163

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302482
     RDKit          3D
2-Hydroxyarctiin
 73 76  0  0  0  0  0  0  0  0999 V2000
   10.2043   -1.6259   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3498   -0.6984    0.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9994   -0.5719    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3196   -1.3590   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721   -1.1882   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379   -0.2111   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822   -0.0395   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -0.9180    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -0.6224    1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -1.1839    2.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342   -1.3946    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -1.9409    1.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -0.8392    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995   -1.5912   -0.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    0.5627    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    0.5016   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    0.5616    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    0.5055    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    0.3838   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033    0.3396   -0.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220    0.2310   -1.0501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5686    1.2496   -0.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2170    1.3859    0.2021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4161    2.1457    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2531    2.1764    2.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8097    0.1418    0.7805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1219   -0.0354    0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0005   -1.0950    0.5635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0327   -1.2896    1.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3161   -1.1191   -0.7828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2833   -1.3029   -1.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.3246   -1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023    0.2053   -2.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    0.1423   -3.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    0.3832   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428    0.5664    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2982    0.4038    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9639    1.2076    1.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449    2.2061    2.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0249   -2.6686   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2459   -1.3880    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2528   -1.5008   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705   -2.1156   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355   -1.8049   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    1.0320   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -0.4038   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -1.9714    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -1.1655    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608    0.4632    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156   -2.0114   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    1.0858   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    1.1878    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    0.6576    2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    0.5557    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3381    0.1580   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0953    2.0712   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114    1.6280    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2800    3.1988    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0354    2.7607    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9153    0.2871    1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2677    0.5469   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6852   -1.9672    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8520   -2.2634    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5392   -1.9030   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5692   -0.4663   -2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659   -0.1616   -4.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -0.6318   -3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    1.1075   -3.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    0.3323   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888    1.3274    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9216    2.8377    2.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888    2.8846    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    1.7032    2.9611 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
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
  6 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 37  3  1  0
 13  8  1  0
 35 16  1  0
 30 21  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 18 54  1  0
 21 55  1  6
 23 56  1  6
 24 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  1
 27 61  1  0
 28 62  1  6
 29 63  1  0
 30 64  1  1
 31 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 39 71  1  0
 39 72  1  0
 39 73  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  C   UNK     0      -6.050  -2.750   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.384  -3.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.384  -5.060   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.050  -5.830   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.716  -5.060   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.716  -3.520   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.383  -2.750   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.383  -5.830   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.049  -5.060   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.049  -3.520   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.584  -3.044   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.584  -5.536   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.321  -4.290   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.383  -7.425   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.049  -8.195   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.716  -8.195   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.716  -9.735   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.383 -10.505   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.049  -9.735   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.717  -2.750   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -10.051  -3.520   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.717  -5.830   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.049  -1.980   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.108  -1.579   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.715 -10.505   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.618  -9.735   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.383 -12.045   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.049 -12.815   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -11.385  -5.830   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -12.718  -6.600   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.718  -8.140   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.385  -8.910   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.051  -8.140   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.051  -6.600   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.717  -8.910   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -14.052  -5.830   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -14.052  -8.910   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -11.385 -10.450   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -15.386  -6.600   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    9   14                                                       
CONECT    9   10   12    8                                                  
CONECT   10    7   11    9   23                                             
CONECT   11   10   13   24                                                  
CONECT   12    9   13                                                       
CONECT   13   11   12                                                       
CONECT   14    8   15   16                                                  
CONECT   15   19   14                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   15   18   25                                                  
CONECT   20    2   21                                                       
CONECT   21   20                                                            
CONECT   22    3   34                                                       
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   19   26                                                       
CONECT   26   25                                                            
CONECT   27   18   28                                                       
CONECT   28   27                                                            
CONECT   29   30   34                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34   35                                                  
CONECT   34   22   29   33                                                  
CONECT   35   33                                                            
CONECT   36   30   39                                                       
CONECT   37   31                                                            
CONECT   38   32                                                            
CONECT   39   36                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0302482
HETATM    1  C1  UNL     1      10.204  -1.626  -0.287  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.350  -0.698   0.311  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.999  -0.572   0.051  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.320  -1.359  -0.846  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.972  -1.188  -1.065  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.238  -0.211  -0.388  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.782  -0.039  -0.637  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.050  -0.918   0.321  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.302  -0.622   1.760  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.187  -1.184   2.425  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.134  -1.395   1.522  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.028  -1.941   1.724  1.00  0.00           O  
HETATM   13  C10 UNL     1       1.551  -0.839   0.207  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.100  -1.591  -0.854  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.043   0.563   0.072  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.440   0.502  -0.031  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.226   0.562   1.098  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.585   0.505   1.020  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.263   0.384  -0.211  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.603   0.340  -0.148  1.00  0.00           O  
HETATM   21  C16 UNL     1      -5.622   0.231  -1.050  1.00  0.00           C  
HETATM   22  O6  UNL     1      -6.569   1.250  -0.990  1.00  0.00           O  
HETATM   23  C17 UNL     1      -7.217   1.386   0.202  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.416   2.146   1.258  1.00  0.00           C  
HETATM   25  O7  UNL     1      -7.253   2.176   2.398  1.00  0.00           O  
HETATM   26  C19 UNL     1      -7.810   0.142   0.780  1.00  0.00           C  
HETATM   27  O8  UNL     1      -9.122  -0.035   0.306  1.00  0.00           O  
HETATM   28  C20 UNL     1      -7.000  -1.095   0.564  1.00  0.00           C  
HETATM   29  O9  UNL     1      -6.033  -1.290   1.545  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.316  -1.119  -0.783  1.00  0.00           C  
HETATM   31  O10 UNL     1      -7.283  -1.303  -1.768  1.00  0.00           O  
HETATM   32  C22 UNL     1      -2.472   0.325  -1.333  1.00  0.00           C  
HETATM   33  O11 UNL     1      -3.102   0.205  -2.556  1.00  0.00           O  
HETATM   34  C23 UNL     1      -2.313   0.142  -3.726  1.00  0.00           C  
HETATM   35  C24 UNL     1      -1.089   0.383  -1.234  1.00  0.00           C  
HETATM   36  C25 UNL     1       5.943   0.566   0.507  1.00  0.00           C  
HETATM   37  C26 UNL     1       7.298   0.404   0.736  1.00  0.00           C  
HETATM   38  O12 UNL     1       7.964   1.208   1.644  1.00  0.00           O  
HETATM   39  C27 UNL     1       7.245   2.206   2.344  1.00  0.00           C  
HETATM   40  H1  UNL     1      10.025  -2.669  -0.012  1.00  0.00           H  
HETATM   41  H2  UNL     1      11.246  -1.388   0.078  1.00  0.00           H  
HETATM   42  H3  UNL     1      10.253  -1.501  -1.406  1.00  0.00           H  
HETATM   43  H4  UNL     1       7.870  -2.116  -1.375  1.00  0.00           H  
HETATM   44  H5  UNL     1       5.435  -1.805  -1.769  1.00  0.00           H  
HETATM   45  H6  UNL     1       3.560   1.032  -0.524  1.00  0.00           H  
HETATM   46  H7  UNL     1       3.577  -0.404  -1.662  1.00  0.00           H  
HETATM   47  H8  UNL     1       3.357  -1.971   0.110  1.00  0.00           H  
HETATM   48  H9  UNL     1       4.205  -1.166   2.155  1.00  0.00           H  
HETATM   49  H10 UNL     1       3.361   0.463   1.986  1.00  0.00           H  
HETATM   50  H11 UNL     1       1.816  -2.011  -1.394  1.00  0.00           H  
HETATM   51  H12 UNL     1       1.407   1.086  -0.817  1.00  0.00           H  
HETATM   52  H13 UNL     1       1.289   1.188   0.969  1.00  0.00           H  
HETATM   53  H14 UNL     1      -0.777   0.658   2.099  1.00  0.00           H  
HETATM   54  H15 UNL     1      -3.170   0.556   1.932  1.00  0.00           H  
HETATM   55  H16 UNL     1      -5.338   0.158  -2.119  1.00  0.00           H  
HETATM   56  H17 UNL     1      -8.095   2.071  -0.005  1.00  0.00           H  
HETATM   57  H18 UNL     1      -5.511   1.628   1.568  1.00  0.00           H  
HETATM   58  H19 UNL     1      -6.280   3.199   0.955  1.00  0.00           H  
HETATM   59  H20 UNL     1      -8.035   2.761   2.162  1.00  0.00           H  
HETATM   60  H21 UNL     1      -7.915   0.287   1.893  1.00  0.00           H  
HETATM   61  H22 UNL     1      -9.268   0.547  -0.495  1.00  0.00           H  
HETATM   62  H23 UNL     1      -7.685  -1.967   0.601  1.00  0.00           H  
HETATM   63  H24 UNL     1      -5.852  -2.263   1.579  1.00  0.00           H  
HETATM   64  H25 UNL     1      -5.539  -1.903  -0.781  1.00  0.00           H  
HETATM   65  H26 UNL     1      -7.569  -0.466  -2.192  1.00  0.00           H  
HETATM   66  H27 UNL     1      -2.966  -0.162  -4.590  1.00  0.00           H  
HETATM   67  H28 UNL     1      -1.518  -0.632  -3.669  1.00  0.00           H  
HETATM   68  H29 UNL     1      -1.798   1.108  -3.931  1.00  0.00           H  
HETATM   69  H30 UNL     1      -0.516   0.332  -2.147  1.00  0.00           H  
HETATM   70  H31 UNL     1       5.389   1.327   1.039  1.00  0.00           H  
HETATM   71  H32 UNL     1       7.922   2.838   2.930  1.00  0.00           H  
HETATM   72  H33 UNL     1       6.689   2.885   1.655  1.00  0.00           H  
HETATM   73  H34 UNL     1       6.459   1.703   2.961  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   43
CONECT    5    6    6   44
CONECT    6    7   36
CONECT    7    8   45   46
CONECT    8    9   13   47
CONECT    9   10   48   49
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   15
CONECT   14   50
CONECT   15   16   51   52
CONECT   16   17   17   35
CONECT   17   18   53
CONECT   18   19   19   54
CONECT   19   20   32
CONECT   20   21
CONECT   21   22   30   55
CONECT   22   23
CONECT   23   24   26   56
CONECT   24   25   57   58
CONECT   25   59
CONECT   26   27   28   60
CONECT   27   61
CONECT   28   29   30   62
CONECT   29   63
CONECT   30   31   64
CONECT   31   65
CONECT   32   33   35   35
CONECT   33   34
CONECT   34   66   67   68
CONECT   35   69
CONECT   36   37   37   70
CONECT   37   38
CONECT   38   39
CONECT   39   71   72   73
END

HMDB0302482
     RDKit          3D
2-Hydroxyarctiin
 73 76  0  0  0  0  0  0  0  0999 V2000
   10.2043   -1.6259   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3498   -0.6984    0.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9994   -0.5719    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3196   -1.3590   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721   -1.1882   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379   -0.2111   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822   -0.0395   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500   -0.9180    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -0.6224    1.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866   -1.1839    2.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1342   -1.3946    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -1.9409    1.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -0.8392    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995   -1.5912   -0.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    0.5627    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4396    0.5016   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2257    0.5616    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    0.5055    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629    0.3838   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033    0.3396   -0.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6220    0.2310   -1.0501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5686    1.2496   -0.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2170    1.3859    0.2021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4161    2.1457    1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2531    2.1764    2.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8097    0.1418    0.7805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1219   -0.0354    0.3063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0005   -1.0950    0.5635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0327   -1.2896    1.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3161   -1.1191   -0.7828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2833   -1.3029   -1.7683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    0.3246   -1.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023    0.2053   -2.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128    0.1423   -3.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891    0.3832   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428    0.5664    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2982    0.4038    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9639    1.2076    1.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2449    2.2061    2.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0249   -2.6686   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2459   -1.3880    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2528   -1.5008   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8705   -2.1156   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4355   -1.8049   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5601    1.0320   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -0.4038   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -1.9714    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049   -1.1655    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608    0.4632    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8156   -2.0114   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4068    1.0858   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894    1.1878    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775    0.6576    2.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    0.5557    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3381    0.1580   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0953    2.0712   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114    1.6280    1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2800    3.1988    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0354    2.7607    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9153    0.2871    1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2677    0.5469   -0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6852   -1.9672    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8520   -2.2634    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5392   -1.9030   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5692   -0.4663   -2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659   -0.1616   -4.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -0.6318   -3.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    1.1075   -3.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5160    0.3323   -2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3888    1.3274    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9216    2.8377    2.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888    2.8846    1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590    1.7032    2.9611 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
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
  6 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 37  3  1  0
 13  8  1  0
 35 16  1  0
 30 21  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 18 54  1  0
 21 55  1  6
 23 56  1  6
 24 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  1
 27 61  1  0
 28 62  1  6
 29 63  1  0
 30 64  1  1
 31 65  1  0
 34 66  1  0
 34 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 39 71  1  0
 39 72  1  0
 39 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₄O₁₂

Average Molecular Weight

550.5517

Monoisotopic Molecular Weight

550.205026552

IUPAC Name

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

Traditional Name

4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-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)C2(O)CC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C2)C=C1OC

InChI Identifier

InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16?,21-,22-,23+,24-,25-,27?/m1/s1

InChI Key

LWYAMIUSVGPFKS-QXWATFLLSA-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
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Phenol ether
Methoxybenzene
Anisole
Alkyl aryl ether
Fatty acyl
Oxane
Monocyclic benzene moiety
Monosaccharide
Gamma butyrolactone
Benzenoid
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
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

Not Available

Safflower (FooDB: FOOD00042)

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	1.02	ALOGPS
logP	0.31	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	173.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	133.72 m³·mol⁻¹	ChemAxon
Polarizability	54.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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
AllCCS	[M+H]+	227.702	32859911
AllCCS	[M+H-H2O]+	226.085	32859911
AllCCS	[M+Na]+	229.588	32859911
AllCCS	[M+NH4]+	229.172	32859911
AllCCS	[M-H]-	223.139	32859911
AllCCS	[M+Na-2H]-	225.455	32859911
AllCCS	[M+HCOO]-	228.143	32859911
DeepCCS	[M+H]+	217.556	30932474
DeepCCS	[M-H]-	215.731	30932474
DeepCCS	[M-2H]-	248.973	30932474
DeepCCS	[M+Na]+	223.162	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 - 2-Hydroxyarctiin 10V, Positive-QTOF	splash10-0fe0-0329070000-229302209e65124822b1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyarctiin 20V, Positive-QTOF	splash10-000i-0439000000-d5cc767f04ebfe852c8a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyarctiin 40V, Positive-QTOF	splash10-000i-0913000000-3967bc3beda4dfc8beb1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyarctiin 10V, Negative-QTOF	splash10-0f72-1285090000-564d6ad59e10c3547541	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyarctiin 20V, Negative-QTOF	splash10-0079-1339030000-e3502794bac3fac48305	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyarctiin 40V, Negative-QTOF	splash10-059i-2209000000-57a68803022cd006acc2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyarctiin 10V, Positive-QTOF	splash10-0udr-0504090000-4bd551d165cc4143dd0c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyarctiin 20V, Positive-QTOF	splash10-0udr-0921020000-2d81895fdaff7ece6c32	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyarctiin 40V, Positive-QTOF	splash10-0fba-1924620000-edbebb38ccde52ca1eb6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyarctiin 10V, Negative-QTOF	splash10-0072-0019140000-d1e21d7d41190cf497e9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyarctiin 20V, Negative-QTOF	splash10-059i-3739380000-892bbc1f8cf86aa826f2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyarctiin 40V, Negative-QTOF	splash10-05g4-5449110000-db81b2fba8d100373346	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

FDB004750

KNApSAcK ID

Not Available

Chemspider ID

59696337

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 2-Hydroxyarctiin (HMDB0302482)

MOL for HMDB0302482 (2-Hydroxyarctiin)

3D MOL for HMDB0302482 (2-Hydroxyarctiin)

3D SDF for HMDB0302482 (2-Hydroxyarctiin)

3D-SDF for HMDB0302482 (2-Hydroxyarctiin)

PDB for HMDB0302482 (2-Hydroxyarctiin)

3D PDB for HMDB0302482 (2-Hydroxyarctiin)

SMILES for HMDB0302482 (2-Hydroxyarctiin)

INCHI for HMDB0302482 (2-Hydroxyarctiin)

Structure for HMDB0302482 (2-Hydroxyarctiin)

3D Structure for HMDB0302482 (2-Hydroxyarctiin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra