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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:14:38 UTC

Update Date

2021-09-26 23:07:52 UTC

HMDB ID

HMDB0254097

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Linarin

Description

Acacetin 7-rutinoside belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. Acacetin 7-rutinoside has been detected, but not quantified in, a few different foods, such as lindens (Tilia), orange mints (Mentha aquatica), and spearmints (Mentha spicata). This could make acacetin 7-rutinoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Acacetin 7-rutinoside. This compound has been identified in human blood as reported by (PMID: 31557052 ). Linarin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Linarin 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

  Mrv0541 02241217312D          

 42 46  0  0  0  0            999 V2000
    2.5004   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2155   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3591   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0729   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
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 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 37  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 39  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0254097
     RDKit          3D
Linarin
 74 78  0  0  0  0  0  0  0  0999 V2000
   10.7351    0.9933    3.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5170    0.2783    3.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5218    0.4434    2.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485   -0.2505    2.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -0.0855    1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350    0.7854    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    0.9486   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6532    1.8042   -1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125    1.9185   -2.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    2.6940   -3.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621    1.1790   -2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    1.2778   -3.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2888    0.5314   -2.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0154   -1.0276   -1.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3431    1.6816    2.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7601    2.3662    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0794    2.6132   -0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4506    1.0193    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4026    1.0990   -0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3042   -1.4162   -1.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -3.4324   -1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -3.1286   -3.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -3.3187   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -3.5810   -2.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -0.4087   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    0.3386   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    0.2656   -0.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7329    1.3074    1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4066    0.5697    4.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2145    0.9071    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5706    2.0851    3.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744   -0.9371    3.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -0.6230    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4836    0.6267   -3.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -2.0585    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4508    3.1914    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6120    2.0537   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2406    0.1235   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 38  1  0
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  6 41  1  0
 41 42  2  0
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 39 11  1  0
 36 17  1  0
 30 22  1  0
  1 43  1  0
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 17 51  1  0
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 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 41 73  1  0
 42 74  1  0
M  END

  Mrv0541 02241217312D          

 42 46  0  0  0  0            999 V2000
    2.5004   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0719   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5004    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0741   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0728   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7879   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  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
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 37  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 39  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254097

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3

> <INCHI_KEY>
YFVGIJBUXMQFOF-UHFFFAOYSA-N

> <FORMULA>
C28H32O14

> <MOLECULAR_WEIGHT>
592.5453

> <EXACT_MASS>
592.179205732

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
58.452574366179775

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.1394105826666648

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.912183250106203

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.514051684205512

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
214.05999999999997

> <JCHEM_REFRACTIVITY>
140.41020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254097
     RDKit          3D
Linarin
 74 78  0  0  0  0  0  0  0  0999 V2000
   10.7351    0.9933    3.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5170    0.2783    3.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5218    0.4434    2.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485   -0.2505    2.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -0.0855    1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350    0.7854    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    0.9486   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6532    1.8042   -1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125    1.9185   -2.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    2.6940   -3.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621    1.1790   -2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    1.2778   -3.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458    2.1377   -4.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    0.5314   -2.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -0.3192   -1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -1.0276   -1.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890   -1.9410   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -1.4238   -0.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -2.3217    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329   -1.6515    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158   -0.5315    0.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1408    0.0887    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279    1.3696    1.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7017    2.1906    1.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3431    1.6816    2.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7601    2.3662    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0794    2.6132   -0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4506    1.0193    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4026    1.0990   -0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4147    0.0147    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9764   -1.2543    0.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -2.6219   -1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042   -1.4162   -1.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -3.4324   -1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -3.1286   -3.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -3.3187   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -3.5810   -2.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -0.4087   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    0.3386   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    0.2656   -0.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249    1.4583    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7329    1.3074    1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4066    0.5697    4.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2145    0.9071    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5706    2.0851    3.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744   -0.9371    3.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -0.6230    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466    2.4030   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081    2.2290   -4.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    0.6267   -3.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -2.0585    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -3.2286    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4518   -2.3748    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -1.3215    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047   -0.5239    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655    3.1681    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5457    0.6101    2.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3474    2.1961    3.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8018    1.9979    3.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4508    3.1914    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5454    2.1466   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9888    0.7694    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6120    2.0537   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2406    0.1235   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040   -1.5970    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -3.1997   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -0.6795   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -4.5037   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -2.1405   -3.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -4.0700   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -2.8703   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   -1.0675   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9466    2.1521   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6707    1.8759    1.4321 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  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  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
 24 25  1  0
 24 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
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 15 38  1  0
 38 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42  3  1  0
 40  7  1  0
 39 11  1  0
 36 17  1  0
 30 22  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  8 48  1  0
 13 49  1  0
 14 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 25 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
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 41 73  1  0
 42 74  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       4.667  -0.385   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.000   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.000   1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.667   2.695   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.667   4.235   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.666   1.925   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.001   2.695   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.333   1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.333   0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.666   0.385   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.001   4.235   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.335  -0.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.335  -1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.669  -2.695   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.001  -1.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.001  -0.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.669   0.385   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.669  -0.385   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.335  -0.385   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.667   0.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.002  -0.385   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.337   0.385   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.669  -0.385   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.669  -1.925   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -10.004  -2.695   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.004  -4.235   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.669   2.695   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.001   1.925   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.335   2.695   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.667   1.925   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.002   2.695   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -10.004   1.925   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.004   0.385   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.338  -0.385   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.336  -1.925   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -12.671  -2.695   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.335   4.235   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -12.671   0.385   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.336  -2.695   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.671  -1.925   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4                                                            
CONECT    6    7   11                                                       
CONECT    7    6    8   12                                                  
CONECT    8    4    7    9                                                  
CONECT    9    1    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11    6   10   19                                                  
CONECT   12    7                                                            
CONECT   13    2   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   41                                                  
CONECT   17   16   18                                                       
CONECT   18   13   17                                                       
CONECT   19   11   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27                                                            
CONECT   29   30                                                            
CONECT   30   20   29   31                                                  
CONECT   31   30   32   39                                                  
CONECT   32   22   31   33                                                  
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   25   34   36                                                  
CONECT   36   35   37   40                                                  
CONECT   37   27   36   38                                                  
CONECT   38   37                                                            
CONECT   39   31                                                            
CONECT   40   36                                                            
CONECT   41   16   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0254097
HETATM    1  C1  UNL     1      10.735   0.993   3.431  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.517   0.278   3.518  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.522   0.443   2.556  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.348  -0.250   2.646  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.366  -0.085   1.694  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.535   0.785   0.619  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.480   0.949  -0.383  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.653   1.804  -1.434  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.613   1.919  -2.360  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.710   2.694  -3.356  1.00  0.00           O  
HETATM   11  C9  UNL     1       3.462   1.179  -2.190  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.413   1.278  -3.100  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.546   2.138  -4.186  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.289   0.531  -2.902  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.159  -0.319  -1.826  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.015  -1.028  -1.694  1.00  0.00           O  
HETATM   17  C13 UNL     1      -0.389  -1.941  -0.735  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.473  -1.424  -0.032  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.515  -2.322   0.106  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.633  -1.652   0.858  1.00  0.00           C  
HETATM   21  O6  UNL     1      -4.116  -0.531   0.221  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.141   0.089   0.906  1.00  0.00           C  
HETATM   23  O7  UNL     1      -4.728   1.370   1.216  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.702   2.191   1.720  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.343   1.682   2.988  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.760   2.366   0.652  1.00  0.00           C  
HETATM   27  O8  UNL     1      -6.079   2.613  -0.562  1.00  0.00           O  
HETATM   28  C20 UNL     1      -7.451   1.019   0.509  1.00  0.00           C  
HETATM   29  O9  UNL     1      -8.403   1.099  -0.500  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.415   0.015   0.128  1.00  0.00           C  
HETATM   31  O10 UNL     1      -6.976  -1.254   0.284  1.00  0.00           O  
HETATM   32  C22 UNL     1      -3.037  -2.622  -1.284  1.00  0.00           C  
HETATM   33  O11 UNL     1      -3.304  -1.416  -1.910  1.00  0.00           O  
HETATM   34  C23 UNL     1      -1.972  -3.432  -1.986  1.00  0.00           C  
HETATM   35  O12 UNL     1      -1.896  -3.129  -3.352  1.00  0.00           O  
HETATM   36  C24 UNL     1      -0.660  -3.319  -1.284  1.00  0.00           C  
HETATM   37  O13 UNL     1       0.354  -3.581  -2.232  1.00  0.00           O  
HETATM   38  C25 UNL     1       2.194  -0.409  -0.940  1.00  0.00           C  
HETATM   39  C26 UNL     1       3.358   0.339  -1.109  1.00  0.00           C  
HETATM   40  O14 UNL     1       4.351   0.266  -0.277  1.00  0.00           O  
HETATM   41  C27 UNL     1       7.725   1.458   0.571  1.00  0.00           C  
HETATM   42  C28 UNL     1       8.733   1.307   1.522  1.00  0.00           C  
HETATM   43  H1  UNL     1      11.407   0.570   4.206  1.00  0.00           H  
HETATM   44  H2  UNL     1      11.214   0.907   2.434  1.00  0.00           H  
HETATM   45  H3  UNL     1      10.571   2.085   3.642  1.00  0.00           H  
HETATM   46  H4  UNL     1       7.174  -0.937   3.463  1.00  0.00           H  
HETATM   47  H5  UNL     1       5.445  -0.623   1.754  1.00  0.00           H  
HETATM   48  H6  UNL     1       6.547   2.403  -1.600  1.00  0.00           H  
HETATM   49  H7  UNL     1       1.808   2.229  -4.856  1.00  0.00           H  
HETATM   50  H8  UNL     1       0.484   0.627  -3.626  1.00  0.00           H  
HETATM   51  H9  UNL     1       0.421  -2.059   0.011  1.00  0.00           H  
HETATM   52  H10 UNL     1      -2.173  -3.229   0.629  1.00  0.00           H  
HETATM   53  H11 UNL     1      -4.452  -2.375   0.994  1.00  0.00           H  
HETATM   54  H12 UNL     1      -3.203  -1.322   1.846  1.00  0.00           H  
HETATM   55  H13 UNL     1      -5.305  -0.524   1.842  1.00  0.00           H  
HETATM   56  H14 UNL     1      -5.266   3.168   1.934  1.00  0.00           H  
HETATM   57  H15 UNL     1      -6.546   0.610   2.991  1.00  0.00           H  
HETATM   58  H16 UNL     1      -7.347   2.196   3.047  1.00  0.00           H  
HETATM   59  H17 UNL     1      -5.802   1.998   3.893  1.00  0.00           H  
HETATM   60  H18 UNL     1      -7.451   3.191   0.845  1.00  0.00           H  
HETATM   61  H19 UNL     1      -6.545   2.147  -1.325  1.00  0.00           H  
HETATM   62  H20 UNL     1      -7.989   0.769   1.445  1.00  0.00           H  
HETATM   63  H21 UNL     1      -8.612   2.054  -0.647  1.00  0.00           H  
HETATM   64  H22 UNL     1      -6.241   0.124  -0.982  1.00  0.00           H  
HETATM   65  H23 UNL     1      -6.904  -1.597   1.208  1.00  0.00           H  
HETATM   66  H24 UNL     1      -3.993  -3.200  -1.180  1.00  0.00           H  
HETATM   67  H25 UNL     1      -2.711  -0.680  -1.639  1.00  0.00           H  
HETATM   68  H26 UNL     1      -2.300  -4.504  -1.930  1.00  0.00           H  
HETATM   69  H27 UNL     1      -1.937  -2.141  -3.419  1.00  0.00           H  
HETATM   70  H28 UNL     1      -0.513  -4.070  -0.480  1.00  0.00           H  
HETATM   71  H29 UNL     1       0.355  -2.870  -2.941  1.00  0.00           H  
HETATM   72  H30 UNL     1       2.160  -1.068  -0.056  1.00  0.00           H  
HETATM   73  H31 UNL     1       7.947   2.152  -0.221  1.00  0.00           H  
HETATM   74  H32 UNL     1       9.671   1.876   1.432  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   46
CONECT    5    6    6   47
CONECT    6    7   41
CONECT    7    8    8   40
CONECT    8    9   48
CONECT    9   10   10   11
CONECT   11   12   12   39
CONECT   12   13   14
CONECT   13   49
CONECT   14   15   15   50
CONECT   15   16   38
CONECT   16   17
CONECT   17   18   36   51
CONECT   18   19
CONECT   19   20   32   52
CONECT   20   21   53   54
CONECT   21   22
CONECT   22   23   30   55
CONECT   23   24
CONECT   24   25   26   56
CONECT   25   57   58   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   34   66
CONECT   33   67
CONECT   34   35   36   68
CONECT   35   69
CONECT   36   37   70
CONECT   37   71
CONECT   38   39   39   72
CONECT   39   40
CONECT   41   42   42   73
CONECT   42   74
END

HMDB0254097
     RDKit          3D
Linarin
 74 78  0  0  0  0  0  0  0  0999 V2000
   10.7351    0.9933    3.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5170    0.2783    3.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5218    0.4434    2.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3485   -0.2505    2.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3660   -0.0855    1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350    0.7854    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4804    0.9486   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6532    1.8042   -1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6125    1.9185   -2.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7100    2.6940   -3.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621    1.1790   -2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    1.2778   -3.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458    2.1377   -4.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    0.5314   -2.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -0.3192   -1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -1.0276   -1.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890   -1.9410   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731   -1.4238   -0.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -2.3217    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329   -1.6515    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158   -0.5315    0.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1408    0.0887    0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7279    1.3696    1.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7017    2.1906    1.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3431    1.6816    2.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7601    2.3662    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0794    2.6132   -0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4506    1.0193    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4026    1.0990   -0.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4147    0.0147    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9764   -1.2543    0.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -2.6219   -1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042   -1.4162   -1.9105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -3.4324   -1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -3.1286   -3.3522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -3.3187   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542   -3.5810   -2.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -0.4087   -0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    0.3386   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3506    0.2656   -0.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249    1.4583    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7329    1.3074    1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4066    0.5697    4.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2145    0.9071    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5706    2.0851    3.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1744   -0.9371    3.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -0.6230    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466    2.4030   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8081    2.2290   -4.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    0.6267   -3.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -2.0585    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -3.2286    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4518   -2.3748    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -1.3215    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047   -0.5239    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655    3.1681    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5457    0.6101    2.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3474    2.1961    3.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8018    1.9979    3.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4508    3.1914    0.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5454    2.1466   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9888    0.7694    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6120    2.0537   -0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2406    0.1235   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040   -1.5970    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -3.1997   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108   -0.6795   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -4.5037   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -2.1405   -3.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135   -4.0700   -0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -2.8703   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   -1.0675   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9466    2.1521   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6707    1.8759    1.4321 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  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  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
 24 25  1  0
 24 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
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 15 38  1  0
 38 39  2  0
 39 40  1  0
  6 41  1  0
 41 42  2  0
 42  3  1  0
 40  7  1  0
 39 11  1  0
 36 17  1  0
 30 22  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
  8 48  1  0
 13 49  1  0
 14 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 25 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
 31 65  1  0
 32 66  1  0
 33 67  1  0
 34 68  1  0
 35 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 41 73  1  0
 42 74  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₄

Average Molecular Weight

592.5453

Monoisotopic Molecular Weight

592.179205732

IUPAC Name

5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

5-hydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3

InChI Key

YFVGIJBUXMQFOF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Hydrocarbon derivatives

Substituents

Dialkyl ether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (FooDB: )

Not Available

EC 1.1.1.21 (aldehyde reductase) inhibitor (FooDB: )

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.23	ALOGPS
logP	-0.14	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.51	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	214.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	140.41 m³·mol⁻¹	ChemAxon
Polarizability	58.45 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	221.678	30932474
DeepCCS	[M-H]-	219.282	30932474
DeepCCS	[M-2H]-	252.211	30932474
DeepCCS	[M+Na]+	227.59	30932474
AllCCS	[M+H]+	232.8	32859911
AllCCS	[M+H-H2O]+	231.5	32859911
AllCCS	[M+NH4]+	233.9	32859911
AllCCS	[M+Na]+	234.3	32859911
AllCCS	[M-H]-	225.4	32859911
AllCCS	[M+Na-2H]-	227.8	32859911
AllCCS	[M+HCOO]-	230.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Linarin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1	5739.9	Standard polar	33892256
Linarin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1	5013.3	Standard non polar	33892256
Linarin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2O1	5588.4	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 - Linarin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linarin GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Linarin 6V, Positive-QTOF	splash10-014i-0090000000-be5af87cd90b4e77e6cd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Linarin 6V, Positive-QTOF	splash10-001i-0090000000-300b2ed1add1070b6de0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Linarin 6V, Positive-QTOF	splash10-001i-0090000000-ede32c5f91e52e14acc2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Linarin 6V, Positive-QTOF	splash10-001i-0090000000-709fb9cc4078cc6c144b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Linarin 6V, Positive-QTOF	splash10-014i-0090000000-d9c3473936d57e393953	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Linarin 6V, Positive-QTOF	splash10-001i-0090000000-e291b7ac30b147f72b4c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Linarin 6V, Positive-QTOF	splash10-001i-0090000000-450782b09942894e6ca3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Linarin 6V, Negative-QTOF	splash10-001i-0090000000-7e285ea4d0b50583afde	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Linarin 6V, Positive-QTOF	splash10-000i-0090430000-ca72c1e6e46b1d94a434	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Linarin 6V, Positive-QTOF	splash10-001i-0090000000-1f603e194d9e8cc0ead9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Linarin 6V, Positive-QTOF	splash10-001i-0090000000-ed25058037541614636b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Linarin 6V, Positive-QTOF	splash10-014i-0090000000-6b0c47f5fbc7fb8168eb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Linarin 6V, Positive-QTOF	splash10-001i-0090000000-fb1e4eceab579a25fb86	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linarin 10V, Positive-QTOF	splash10-000i-0190170000-f0f900e4b93998fbd923	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linarin 20V, Positive-QTOF	splash10-000i-0190100000-3dbb3ec794c82600e3c9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linarin 40V, Positive-QTOF	splash10-000i-1390000000-d1d1b51aa21211c81269	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linarin 10V, Negative-QTOF	splash10-000x-3470290000-01f6b0e318e06f54539f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linarin 20V, Negative-QTOF	splash10-001i-2490010000-46285c3c98eed6d9dd57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linarin 40V, Negative-QTOF	splash10-001i-2290000000-bf45daac724ecfdaa7c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linarin 10V, Positive-QTOF	splash10-0006-0000090000-7cd1422e316abe7811f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linarin 20V, Positive-QTOF	splash10-0006-0000090000-89bfe2d5a21458e6c65f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linarin 40V, Positive-QTOF	splash10-0udi-0000190000-11c089792b7c599dd68f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linarin 10V, Negative-QTOF	splash10-0006-0000090000-a8e752697181843495ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linarin 20V, Negative-QTOF	splash10-004i-0000090000-239165e1f5488011eb3d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linarin 40V, Negative-QTOF	splash10-01ox-0020390000-5429e8031a54e4042019	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

FDB002767

KNApSAcK ID

C00004205

Chemspider ID

4586974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5480901

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 Linarin (HMDB0254097)

MOL for HMDB0254097 (Linarin)

3D MOL for HMDB0254097 (Linarin)

3D SDF for HMDB0254097 (Linarin)

3D-SDF for HMDB0254097 (Linarin)

PDB for HMDB0254097 (Linarin)

3D PDB for HMDB0254097 (Linarin)

SMILES for HMDB0254097 (Linarin)

INCHI for HMDB0254097 (Linarin)

Structure for HMDB0254097 (Linarin)

3D Structure for HMDB0254097 (Linarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra