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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:02:22 UTC

Update Date

2021-09-26 23:16:26 UTC

HMDB ID

HMDB0259092

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tilianin

Description

5-hydroxy-2-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Based on a literature review very few articles have been published on 5-hydroxy-2-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tilianin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tilianin 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

  Mrv1533004161519152D          

 32 35  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  2  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 32  1  0  0  0  0
M  END

HMDB0259092
     RDKit          3D
Tilianin
 54 57  0  0  0  0  0  0  0  0999 V2000
    9.5915    1.6024   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3618    2.3074   -0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1889    1.5664   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    0.1888   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287   -0.5709   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076    0.0477    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -0.6952    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -2.0615   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.7504    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -3.9895   -0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -2.0323    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -2.6345    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -3.9880    0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -1.7842    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164   -0.4218    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    0.4314    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    0.1019    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    0.5684   -0.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5214   -0.0382   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087   -0.0123   -2.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2639    1.2687   -2.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906    0.6842    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4254   -0.1765    0.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565    1.2545    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5526    2.6537    1.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396    0.6279    1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919   -0.3959    2.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    0.1162    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -0.6595    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -0.0501    0.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7855    1.4351    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    2.1680    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7372    1.0875   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6561    0.8337    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4589    2.2814    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1707   -0.2917   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896   -1.6437   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614   -2.6559   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -4.7316    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -2.2735    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -0.9949    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734   -1.0867   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0641   -0.5372   -2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175   -0.6187   -2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0855    1.2929   -3.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8808    1.5280   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2517   -0.5845    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3102    1.0861    2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1735    2.9052    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    1.4141    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -0.3445    3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    1.1954    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.9260    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    3.2594    0.0567 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
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 30  7  1  0
 29 11  1  0
 26 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 31 53  1  0
 32 54  1  0
M  END

  Mrv1533004161519152D          

 32 35  0  0  0  0            999 V2000
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  2  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259092

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3

> <INCHI_KEY>
NLZCOTZRUWYPTP-UHFFFAOYSA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.408

> <EXACT_MASS>
446.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.18532192829937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.5845150963333339

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200113032927037

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3142197967002165

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
109.54060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259092
     RDKit          3D
Tilianin
 54 57  0  0  0  0  0  0  0  0999 V2000
    9.5915    1.6024   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3618    2.3074   -0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1889    1.5664   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    0.1888   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287   -0.5709   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076    0.0477    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -0.6952    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -2.0615   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.7504    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -3.9895   -0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -2.0323    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -2.6345    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -3.9880    0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -1.7842    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164   -0.4218    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    0.4314    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    0.1019    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    0.5684   -0.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5214   -0.0382   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087   -0.0123   -2.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2639    1.2687   -2.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906    0.6842    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4254   -0.1765    0.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565    1.2545    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5526    2.6537    1.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396    0.6279    1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919   -0.3959    2.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    0.1162    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -0.6595    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -0.0501    0.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7855    1.4351    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    2.1680    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7372    1.0875   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6561    0.8337    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4589    2.2814    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1707   -0.2917   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896   -1.6437   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614   -2.6559   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -4.7316    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -2.2735    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -0.9949    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734   -1.0867   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0641   -0.5372   -2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175   -0.6187   -2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0855    1.2929   -3.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8808    1.5280   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2517   -0.5845    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3102    1.0861    2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1735    2.9052    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    1.4141    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -0.3445    3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    1.1954    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.9260    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    3.2594    0.0567 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
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 30  7  1  0
 29 11  1  0
 26 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 31 53  1  0
 32 54  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   32                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   31                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   19   29                                                  
CONECT   29   28                                                            
CONECT   30   17   31                                                       
CONECT   31   30   13   32                                                  
CONECT   32   31    9                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0259092
HETATM    1  C1  UNL     1       9.592   1.602  -0.100  1.00  0.00           C  
HETATM    2  O1  UNL     1       8.362   2.307  -0.043  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.189   1.566  -0.027  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.191   0.189  -0.064  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.029  -0.571  -0.048  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.808   0.048   0.006  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.526  -0.695   0.025  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.458  -2.061  -0.009  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.239  -2.750   0.009  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.203  -3.990  -0.023  1.00  0.00           O  
HETATM   11  C9  UNL     1       1.074  -2.032   0.065  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.174  -2.634   0.087  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.358  -3.988   0.056  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.294  -1.784   0.144  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.216  -0.422   0.179  1.00  0.00           C  
HETATM   16  O4  UNL     1      -2.304   0.431   0.235  1.00  0.00           O  
HETATM   17  C13 UNL     1      -3.641   0.102   0.268  1.00  0.00           C  
HETATM   18  O5  UNL     1      -4.257   0.568  -0.906  1.00  0.00           O  
HETATM   19  C14 UNL     1      -5.521  -0.038  -0.924  1.00  0.00           C  
HETATM   20  C15 UNL     1      -6.109  -0.012  -2.318  1.00  0.00           C  
HETATM   21  O6  UNL     1      -6.264   1.269  -2.802  1.00  0.00           O  
HETATM   22  C16 UNL     1      -6.391   0.684   0.045  1.00  0.00           C  
HETATM   23  O7  UNL     1      -7.425  -0.177   0.430  1.00  0.00           O  
HETATM   24  C17 UNL     1      -5.656   1.254   1.222  1.00  0.00           C  
HETATM   25  O8  UNL     1      -5.553   2.654   1.111  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.340   0.628   1.497  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.392  -0.396   2.442  1.00  0.00           O  
HETATM   28  C19 UNL     1       0.063   0.116   0.154  1.00  0.00           C  
HETATM   29  C20 UNL     1       1.210  -0.660   0.098  1.00  0.00           C  
HETATM   30  O10 UNL     1       2.395  -0.050   0.078  1.00  0.00           O  
HETATM   31  C21 UNL     1       4.786   1.435   0.044  1.00  0.00           C  
HETATM   32  C22 UNL     1       5.947   2.168   0.028  1.00  0.00           C  
HETATM   33  H1  UNL     1       9.737   1.087  -1.071  1.00  0.00           H  
HETATM   34  H2  UNL     1       9.656   0.834   0.723  1.00  0.00           H  
HETATM   35  H3  UNL     1      10.459   2.281   0.024  1.00  0.00           H  
HETATM   36  H4  UNL     1       8.171  -0.292  -0.107  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.090  -1.644  -0.079  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.361  -2.656  -0.053  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.246  -4.732   0.017  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.246  -2.273   0.161  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.764  -0.995   0.242  1.00  0.00           H  
HETATM   42  H10 UNL     1      -5.373  -1.087  -0.629  1.00  0.00           H  
HETATM   43  H11 UNL     1      -7.064  -0.537  -2.302  1.00  0.00           H  
HETATM   44  H12 UNL     1      -5.417  -0.619  -2.969  1.00  0.00           H  
HETATM   45  H13 UNL     1      -7.085   1.293  -3.374  1.00  0.00           H  
HETATM   46  H14 UNL     1      -6.881   1.528  -0.498  1.00  0.00           H  
HETATM   47  H15 UNL     1      -7.252  -0.585   1.296  1.00  0.00           H  
HETATM   48  H16 UNL     1      -6.310   1.086   2.120  1.00  0.00           H  
HETATM   49  H17 UNL     1      -5.174   2.905   0.219  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.668   1.414   1.927  1.00  0.00           H  
HETATM   51  H19 UNL     1      -3.630  -0.344   3.072  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.190   1.195   0.179  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.825   1.926   0.086  1.00  0.00           H  
HETATM   54  H22 UNL     1       5.956   3.259   0.057  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   36
CONECT    5    6    6   37
CONECT    6    7   31
CONECT    7    8    8   30
CONECT    8    9   38
CONECT    9   10   10   11
CONECT   11   12   12   29
CONECT   12   13   14
CONECT   13   39
CONECT   14   15   15   40
CONECT   15   16   28
CONECT   16   17
CONECT   17   18   26   41
CONECT   18   19
CONECT   19   20   22   42
CONECT   20   21   43   44
CONECT   21   45
CONECT   22   23   24   46
CONECT   23   47
CONECT   24   25   26   48
CONECT   25   49
CONECT   26   27   50
CONECT   27   51
CONECT   28   29   29   52
CONECT   29   30
CONECT   31   32   32   53
CONECT   32   54
END

HMDB0259092
     RDKit          3D
Tilianin
 54 57  0  0  0  0  0  0  0  0999 V2000
    9.5915    1.6024   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3618    2.3074   -0.0429 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1889    1.5664   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    0.1888   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287   -0.5709   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076    0.0477    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264   -0.6952    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -2.0615   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.7504    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -3.9895   -0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -2.0323    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -2.6345    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -3.9880    0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937   -1.7842    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164   -0.4218    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3037    0.4314    0.2353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6410    0.1019    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2573    0.5684   -0.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5214   -0.0382   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1087   -0.0123   -2.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2639    1.2687   -2.8016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906    0.6842    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4254   -0.1765    0.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6565    1.2545    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5526    2.6537    1.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396    0.6279    1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919   -0.3959    2.4419 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    0.1162    0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -0.6595    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -0.0501    0.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7855    1.4351    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    2.1680    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7372    1.0875   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6561    0.8337    0.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4589    2.2814    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1707   -0.2917   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896   -1.6437   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3614   -2.6559   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -4.7316    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -2.2735    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638   -0.9949    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734   -1.0867   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0641   -0.5372   -2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4175   -0.6187   -2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0855    1.2929   -3.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8808    1.5280   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2517   -0.5845    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3102    1.0861    2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1735    2.9052    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    1.4141    1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6302   -0.3445    3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    1.1954    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.9260    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    3.2594    0.0567 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
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 15 28  1  0
 28 29  2  0
 29 30  1  0
  6 31  1  0
 31 32  2  0
 32  3  1  0
 30  7  1  0
 29 11  1  0
 26 17  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  8 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 31 53  1  0
 32 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂O₁₀

Average Molecular Weight

446.408

Monoisotopic Molecular Weight

446.121296908

IUPAC Name

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

Traditional Name

5-hydroxy-2-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)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(CO)C(O)C(O)C3O)C=C2O1

InChI Identifier

InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3

InChI Key

NLZCOTZRUWYPTP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyran
Monosaccharide
Oxane
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxide
Organic oxygen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.72	ALOGPS
logP	0.58	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.54 m³·mol⁻¹	ChemAxon
Polarizability	44.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.871	30932474
DeepCCS	[M-H]-	199.513	30932474
DeepCCS	[M-2H]-	232.884	30932474
DeepCCS	[M+Na]+	208.105	30932474
AllCCS	[M+H]+	202.8	32859911
AllCCS	[M+H-H2O]+	200.6	32859911
AllCCS	[M+NH4]+	204.8	32859911
AllCCS	[M+Na]+	205.4	32859911
AllCCS	[M-H]-	197.4	32859911
AllCCS	[M+Na-2H]-	197.7	32859911
AllCCS	[M+HCOO]-	198.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tilianin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	5118.9	Standard polar	33892256
Tilianin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	4155.1	Standard non polar	33892256
Tilianin	COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2O1	4438.4	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 - Tilianin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05y0-9314400000-0c4a53684391ac97899c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tilianin GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4453193

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5291487

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 Tilianin (HMDB0259092)

MOL for HMDB0259092 (Tilianin)

3D MOL for HMDB0259092 (Tilianin)

3D SDF for HMDB0259092 (Tilianin)

3D-SDF for HMDB0259092 (Tilianin)

PDB for HMDB0259092 (Tilianin)

3D PDB for HMDB0259092 (Tilianin)

SMILES for HMDB0259092 (Tilianin)

INCHI for HMDB0259092 (Tilianin)

Structure for HMDB0259092 (Tilianin)

3D Structure for HMDB0259092 (Tilianin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra