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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:43:37 UTC

Update Date

2022-03-07 02:53:55 UTC

HMDB ID

HMDB0033953

Secondary Accession Numbers

HMDB33953

Metabolite Identification

Common Name

Silicristin

Description

Silicristin belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Silicristin has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, green vegetables, and robusta coffees (Coffea canephora). This could make silicristin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Silicristin.

Structure

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

  Mrv0541 05061307282D          

 35 39  0  0  0  0            999 V2000
   -3.9284    2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    2.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  1  0  0  0  0
 17  5  2  0  0  0  0
 18  6  1  0  0  0  0
 18 15  2  0  0  0  0
 19  8  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 24 11  1  0  0  0  0
 24 22  1  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26  9  1  0  0  0  0
 27 12  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33  1  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 34 24  1  0  0  0  0
 35 23  1  0  0  0  0
 35 25  1  0  0  0  0
M  END

HMDB0033953
     RDKit          3D
Silicristin
 57 61  0  0  0  0  0  0  0  0999 V2000
    6.9228    2.5119   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1696    1.1491   -0.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988    0.2772   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090    0.7008    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414   -0.2157    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    0.2596    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669    1.1584   -0.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    0.8501   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    1.4954   -1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367    2.6582   -2.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574    0.9802   -1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223   -0.1804   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407   -0.6705   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675    0.3878   -1.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    0.6345   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7434    1.6877   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7290    1.9121   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6213    2.9887   -0.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8864    1.1130    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947    0.0422    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764   -0.7381    2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179   -0.1767    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593   -1.2837    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -1.7340    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707   -1.7936   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463   -2.3575   -1.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -0.7845   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -0.2999   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010   -0.7775    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -1.0073    2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -1.3999    3.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -1.5254    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722   -1.9688    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -1.0577    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240   -1.4484   -0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725    2.5871   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440    2.9324    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    3.1223   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928    1.7293   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    0.8214    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    3.0498   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556    1.5351   -2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -1.0710   -2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689    2.3542   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4688    2.7637   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6638    1.2944    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6804   -1.5328    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -2.6119   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -2.7816   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220   -1.6948   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428   -1.7488    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -0.1640    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -1.8730    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   -2.3789    2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -2.3047    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221   -3.0094    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0899   -2.4060    0.0156 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 12 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 29  6  1  0
 28  8  1  0
 25 13  1  0
 22 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 35 57  1  0
M  END

  Mrv0541 05061307282D          

 35 39  0  0  0  0            999 V2000
   -3.9284    2.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    3.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    2.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    4.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  1  0  0  0  0
 17  5  2  0  0  0  0
 18  6  1  0  0  0  0
 18 15  2  0  0  0  0
 19  8  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 24 11  1  0  0  0  0
 24 22  1  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 26  9  1  0  0  0  0
 27 12  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33  1  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 34 24  1  0  0  0  0
 35 23  1  0  0  0  0
 35 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033953

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3

> <INCHI_KEY>
BMLIIPOXVWESJG-UHFFFAOYSA-N

> <FORMULA>
C25H22O10

> <MOLECULAR_WEIGHT>
482.4362

> <EXACT_MASS>
482.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
48.12320925270261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.2950213670000004

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.473279103622254

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.806513669793304

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7156325842314954

> <JCHEM_POLAR_SURFACE_AREA>
166.13999999999996

> <JCHEM_REFRACTIVITY>
121.42919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033953
     RDKit          3D
Silicristin
 57 61  0  0  0  0  0  0  0  0999 V2000
    6.9228    2.5119   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1696    1.1491   -0.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988    0.2772   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090    0.7008    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414   -0.2157    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    0.2596    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669    1.1584   -0.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    0.8501   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    1.4954   -1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367    2.6582   -2.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574    0.9802   -1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223   -0.1804   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407   -0.6705   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675    0.3878   -1.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    0.6345   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7434    1.6877   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7290    1.9121   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6213    2.9887   -0.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8864    1.1130    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947    0.0422    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764   -0.7381    2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179   -0.1767    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593   -1.2837    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -1.7340    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707   -1.7936   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463   -2.3575   -1.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -0.7845   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -0.2999   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010   -0.7775    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -1.0073    2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -1.3999    3.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -1.5254    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722   -1.9688    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -1.0577    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240   -1.4484   -0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725    2.5871   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440    2.9324    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    3.1223   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928    1.7293   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    0.8214    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    3.0498   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556    1.5351   -2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -1.0710   -2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689    2.3542   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4688    2.7637   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6638    1.2944    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6804   -1.5328    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -2.6119   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -2.7816   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220   -1.6948   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428   -1.7488    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -0.1640    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -1.8730    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   -2.3789    2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -2.3047    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221   -3.0094    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0899   -2.4060    0.0156 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 12 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 29  6  1  0
 28  8  1  0
 25 13  1  0
 22 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 35 57  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -7.333   4.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.483   8.796   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.023   8.796   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530   5.923   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864   8.233   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.483   6.129   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744   4.752   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.713   7.463   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   6.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.268   6.217   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.793   7.463   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   9.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.023   6.129   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.865   5.923   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.531   6.693   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.173   7.463   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.197   8.233   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.250   4.432   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.865  -0.237   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -7.333   7.463   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.532   4.383   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.530  10.543   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.199   6.693   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.531   8.233   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.793   4.795   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.198   4.383   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.268   8.709   0.000  0.00  0.00           O+0
CONECT    1   33                                                            
CONECT    2    3   10                                                       
CONECT    3    2   15                                                       
CONECT    4   11   13                                                       
CONECT    5   11   17                                                       
CONECT    6   10   18                                                       
CONECT    7   12   16                                                       
CONECT    8   12   19                                                       
CONECT    9   14   26                                                       
CONECT   10    2    6   23                                                  
CONECT   11    4    5   24                                                  
CONECT   12    7    8   27                                                  
CONECT   13    4   14   25                                                  
CONECT   14    9   13   23                                                  
CONECT   15    3   18   28                                                  
CONECT   16    7   20   29                                                  
CONECT   17    5   25   30                                                  
CONECT   18    6   15   33                                                  
CONECT   19    8   20   34                                                  
CONECT   20   16   19   21                                                  
CONECT   21   20   22   31                                                  
CONECT   22   21   24   32                                                  
CONECT   23   10   14   35                                                  
CONECT   24   11   22   34                                                  
CONECT   25   13   17   35                                                  
CONECT   26    9                                                            
CONECT   27   12                                                            
CONECT   28   15                                                            
CONECT   29   16                                                            
CONECT   30   17                                                            
CONECT   31   21                                                            
CONECT   32   22                                                            
CONECT   33    1   18                                                       
CONECT   34   19   24                                                       
CONECT   35   23   25                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

COMPND    HMDB0033953
HETATM    1  C1  UNL     1       6.923   2.512  -0.738  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.170   1.149  -0.511  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.199   0.277  -0.098  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.909   0.701   0.119  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.941  -0.216   0.540  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.551   0.260   0.777  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.167   1.158  -0.242  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.908   0.850  -0.725  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.079   1.495  -1.660  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.537   2.658  -2.248  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.157   0.980  -1.981  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.622  -0.180  -1.399  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.941  -0.670  -1.784  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.868   0.388  -1.804  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.856   0.635  -0.894  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.743   1.688  -1.023  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.729   1.912  -0.089  1.00  0.00           C  
HETATM   18  O5  UNL     1      -7.621   2.989  -0.239  1.00  0.00           O  
HETATM   19  C14 UNL     1      -6.886   1.113   1.011  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.995   0.042   1.154  1.00  0.00           C  
HETATM   21  O6  UNL     1      -6.176  -0.738   2.259  1.00  0.00           O  
HETATM   22  C16 UNL     1      -5.018  -0.177   0.226  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.059  -1.284   0.334  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.791  -1.734   1.472  1.00  0.00           O  
HETATM   25  C18 UNL     1      -3.471  -1.794  -0.931  1.00  0.00           C  
HETATM   26  O8  UNL     1      -4.546  -2.357  -1.662  1.00  0.00           O  
HETATM   27  C19 UNL     1      -0.787  -0.785  -0.491  1.00  0.00           C  
HETATM   28  C20 UNL     1       0.458  -0.300  -0.142  1.00  0.00           C  
HETATM   29  C21 UNL     1       1.501  -0.777   0.792  1.00  0.00           C  
HETATM   30  C22 UNL     1       0.912  -1.007   2.177  1.00  0.00           C  
HETATM   31  O9  UNL     1       1.924  -1.400   3.017  1.00  0.00           O  
HETATM   32  C23 UNL     1       4.256  -1.525   0.740  1.00  0.00           C  
HETATM   33  C24 UNL     1       5.572  -1.969   0.521  1.00  0.00           C  
HETATM   34  C25 UNL     1       6.514  -1.058   0.107  1.00  0.00           C  
HETATM   35  O10 UNL     1       7.824  -1.448  -0.122  1.00  0.00           O  
HETATM   36  H1  UNL     1       6.473   2.587  -1.766  1.00  0.00           H  
HETATM   37  H2  UNL     1       6.244   2.932   0.013  1.00  0.00           H  
HETATM   38  H3  UNL     1       7.837   3.122  -0.750  1.00  0.00           H  
HETATM   39  H4  UNL     1       4.593   1.729  -0.022  1.00  0.00           H  
HETATM   40  H5  UNL     1       2.582   0.821   1.751  1.00  0.00           H  
HETATM   41  H6  UNL     1       1.425   3.050  -2.033  1.00  0.00           H  
HETATM   42  H7  UNL     1      -1.756   1.535  -2.721  1.00  0.00           H  
HETATM   43  H8  UNL     1      -2.876  -1.071  -2.833  1.00  0.00           H  
HETATM   44  H9  UNL     1      -5.669   2.354  -1.872  1.00  0.00           H  
HETATM   45  H10 UNL     1      -8.469   2.764  -0.764  1.00  0.00           H  
HETATM   46  H11 UNL     1      -7.664   1.294   1.743  1.00  0.00           H  
HETATM   47  H12 UNL     1      -5.680  -1.533   2.542  1.00  0.00           H  
HETATM   48  H13 UNL     1      -2.766  -2.612  -0.782  1.00  0.00           H  
HETATM   49  H14 UNL     1      -4.111  -2.782  -2.457  1.00  0.00           H  
HETATM   50  H15 UNL     1      -1.122  -1.695  -0.017  1.00  0.00           H  
HETATM   51  H16 UNL     1       1.843  -1.749   0.372  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.318  -0.164   2.525  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.204  -1.873   2.071  1.00  0.00           H  
HETATM   54  H19 UNL     1       2.046  -2.379   2.935  1.00  0.00           H  
HETATM   55  H20 UNL     1       3.558  -2.305   1.073  1.00  0.00           H  
HETATM   56  H21 UNL     1       5.822  -3.009   0.680  1.00  0.00           H  
HETATM   57  H22 UNL     1       8.090  -2.406   0.016  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   34
CONECT    4    5   39
CONECT    5    6   32   32
CONECT    6    7   29   40
CONECT    7    8
CONECT    8    9    9   28
CONECT    9   10   11
CONECT   10   41
CONECT   11   12   12   42
CONECT   12   13   27
CONECT   13   14   25   43
CONECT   14   15
CONECT   15   16   16   22
CONECT   16   17   44
CONECT   17   18   19   19
CONECT   18   45
CONECT   19   20   46
CONECT   20   21   22   22
CONECT   21   47
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   48
CONECT   26   49
CONECT   27   28   28   50
CONECT   28   29
CONECT   29   30   51
CONECT   30   31   52   53
CONECT   31   54
CONECT   32   33   55
CONECT   33   34   34   56
CONECT   34   35
CONECT   35   57
END

HMDB0033953
     RDKit          3D
Silicristin
 57 61  0  0  0  0  0  0  0  0999 V2000
    6.9228    2.5119   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1696    1.1491   -0.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1988    0.2772   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090    0.7008    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414   -0.2157    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5506    0.2596    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669    1.1584   -0.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    0.8501   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0791    1.4954   -1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5367    2.6582   -2.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574    0.9802   -1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223   -0.1804   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407   -0.6705   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675    0.3878   -1.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    0.6345   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7434    1.6877   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7290    1.9121   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6213    2.9887   -0.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8864    1.1130    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947    0.0422    1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1764   -0.7381    2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179   -0.1767    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593   -1.2837    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -1.7340    1.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4707   -1.7936   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463   -2.3575   -1.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -0.7845   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -0.2999   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010   -0.7775    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123   -1.0073    2.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -1.3999    3.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -1.5254    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722   -1.9688    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139   -1.0577    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8240   -1.4484   -0.1220 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725    2.5871   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440    2.9324    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    3.1223   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5928    1.7293   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    0.8214    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    3.0498   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556    1.5351   -2.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -1.0710   -2.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689    2.3542   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4688    2.7637   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6638    1.2944    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6804   -1.5328    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -2.6119   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -2.7816   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220   -1.6948   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8428   -1.7488    0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -0.1640    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -1.8730    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   -2.3789    2.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -2.3047    1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221   -3.0094    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0899   -2.4060    0.0156 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 12 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  5 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34  3  1  0
 29  6  1  0
 28  8  1  0
 25 13  1  0
 22 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  6 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 16 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 30 52  1  0
 30 53  1  0
 31 54  1  0
 32 55  1  0
 33 56  1  0
 35 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Silicristin, inn	HMDB
Silymarin II	HMDB
Silychristin	MeSH, HMDB
Silicristin	MeSH

Chemical Formula

C₂₅H₂₂O₁₀

Average Molecular Weight

482.4362

Monoisotopic Molecular Weight

482.121296924

IUPAC Name

3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

33889-69-9

SMILES

COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C1CO

InChI Identifier

InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3

InChI Key

BMLIIPOXVWESJG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Flavonolignan
Furanoflavonoid or dihydroflavonoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Flavanonol
Hydroxyflavonoid
Neolignan skeleton
Flavan
Chromone
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Benzofuran
Coumaran
Aryl ketone
Anisole
Phenoxy compound
Methoxybenzene
Aryl alkyl ketone
Phenol ether
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033953)
Cytoplasm (HMDB: HMDB0033953)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033953)

Source

Exogenous

Exogenous (HMDB: HMDB0033953)

Food

Food (HMDB: HMDB0033953)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0033953)
Coffea (HMDB: HMDB0033953)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033953)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	174 - 176 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	79.49 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	2.13	ALOGPS
logP	2.3	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	121.43 m³·mol⁻¹	ChemAxon
Polarizability	48.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.942	31661259
DarkChem	[M-H]-	208.602	31661259
DeepCCS	[M+H]+	206.841	30932474
DeepCCS	[M-H]-	204.445	30932474
DeepCCS	[M-2H]-	237.329	30932474
DeepCCS	[M+Na]+	212.753	30932474
AllCCS	[M+H]+	216.2	32859911
AllCCS	[M+H-H2O]+	213.9	32859911
AllCCS	[M+NH4]+	218.4	32859911
AllCCS	[M+Na]+	219.0	32859911
AllCCS	[M-H]-	214.1	32859911
AllCCS	[M+Na-2H]-	214.9	32859911
AllCCS	[M+HCOO]-	216.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Silicristin	COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C1CO	5648.5	Standard polar	33892256
Silicristin	COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C1CO	4039.8	Standard non polar	33892256
Silicristin	COC1=C(O)C=CC(=C1)C1OC2=C(C=C(C=C2O)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)C1CO	4577.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Silicristin,1TMS,isomer #1	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)C=C3C2CO)=CC=C1O[Si](C)(C)C	4656.5	Semi standard non polar	33892256
Silicristin,1TMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)C=C3C2CO)=CC=C1O	4641.7	Semi standard non polar	33892256
Silicristin,1TMS,isomer #3	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O)C=C3C2CO)=CC=C1O	4686.6	Semi standard non polar	33892256
Silicristin,1TMS,isomer #4	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C=C3C2CO)=CC=C1O	4672.6	Semi standard non polar	33892256
Silicristin,1TMS,isomer #5	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO)=CC=C1O	4601.0	Semi standard non polar	33892256
Silicristin,1TMS,isomer #6	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C)=CC=C1O	4633.5	Semi standard non polar	33892256
Silicristin,2TMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)C=C3C2CO)=CC=C1O[Si](C)(C)C	4487.4	Semi standard non polar	33892256
Silicristin,2TMS,isomer #10	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C=C3C2CO)=CC=C1O	4537.9	Semi standard non polar	33892256
Silicristin,2TMS,isomer #11	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO)=CC=C1O	4454.1	Semi standard non polar	33892256
Silicristin,2TMS,isomer #12	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C)=CC=C1O	4489.3	Semi standard non polar	33892256
Silicristin,2TMS,isomer #13	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO)=CC=C1O	4477.6	Semi standard non polar	33892256
Silicristin,2TMS,isomer #14	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C)=CC=C1O	4462.9	Semi standard non polar	33892256
Silicristin,2TMS,isomer #15	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1O	4385.0	Semi standard non polar	33892256
Silicristin,2TMS,isomer #2	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O)C=C3C2CO)=CC=C1O[Si](C)(C)C	4524.3	Semi standard non polar	33892256
Silicristin,2TMS,isomer #3	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C=C3C2CO)=CC=C1O[Si](C)(C)C	4523.5	Semi standard non polar	33892256
Silicristin,2TMS,isomer #4	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO)=CC=C1O[Si](C)(C)C	4451.5	Semi standard non polar	33892256
Silicristin,2TMS,isomer #5	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4455.5	Semi standard non polar	33892256
Silicristin,2TMS,isomer #6	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O)C=C3C2CO)=CC=C1O	4511.0	Semi standard non polar	33892256
Silicristin,2TMS,isomer #7	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C=C3C2CO)=CC=C1O	4496.9	Semi standard non polar	33892256
Silicristin,2TMS,isomer #8	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO)=CC=C1O	4431.8	Semi standard non polar	33892256
Silicristin,2TMS,isomer #9	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C)=CC=C1O	4436.5	Semi standard non polar	33892256
Silicristin,3TMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O)C=C3C2CO)=CC=C1O[Si](C)(C)C	4390.2	Semi standard non polar	33892256
Silicristin,3TMS,isomer #10	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4254.3	Semi standard non polar	33892256
Silicristin,3TMS,isomer #11	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C=C3C2CO)=CC=C1O	4397.7	Semi standard non polar	33892256
Silicristin,3TMS,isomer #12	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO)=CC=C1O	4311.1	Semi standard non polar	33892256
Silicristin,3TMS,isomer #13	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C)=CC=C1O	4315.5	Semi standard non polar	33892256
Silicristin,3TMS,isomer #14	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO)=CC=C1O	4324.5	Semi standard non polar	33892256
Silicristin,3TMS,isomer #15	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C)=CC=C1O	4299.2	Semi standard non polar	33892256
Silicristin,3TMS,isomer #16	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1O	4221.1	Semi standard non polar	33892256
Silicristin,3TMS,isomer #17	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO)=CC=C1O	4352.4	Semi standard non polar	33892256
Silicristin,3TMS,isomer #18	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C)=CC=C1O	4359.9	Semi standard non polar	33892256
Silicristin,3TMS,isomer #19	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1O	4269.2	Semi standard non polar	33892256
Silicristin,3TMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C=C3C2CO)=CC=C1O[Si](C)(C)C	4381.7	Semi standard non polar	33892256
Silicristin,3TMS,isomer #20	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1O	4258.2	Semi standard non polar	33892256
Silicristin,3TMS,isomer #3	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO)=CC=C1O[Si](C)(C)C	4308.0	Semi standard non polar	33892256
Silicristin,3TMS,isomer #4	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4304.3	Semi standard non polar	33892256
Silicristin,3TMS,isomer #5	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C=C3C2CO)=CC=C1O[Si](C)(C)C	4438.2	Semi standard non polar	33892256
Silicristin,3TMS,isomer #6	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO)=CC=C1O[Si](C)(C)C	4345.4	Semi standard non polar	33892256
Silicristin,3TMS,isomer #7	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4350.8	Semi standard non polar	33892256
Silicristin,3TMS,isomer #8	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO)=CC=C1O[Si](C)(C)C	4355.5	Semi standard non polar	33892256
Silicristin,3TMS,isomer #9	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4323.9	Semi standard non polar	33892256
Silicristin,4TMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C=C3C2CO)=CC=C1O[Si](C)(C)C	4315.6	Semi standard non polar	33892256
Silicristin,4TMS,isomer #10	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4171.9	Semi standard non polar	33892256
Silicristin,4TMS,isomer #11	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO)=CC=C1O	4245.7	Semi standard non polar	33892256
Silicristin,4TMS,isomer #12	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C)=CC=C1O	4242.8	Semi standard non polar	33892256
Silicristin,4TMS,isomer #13	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1O	4143.4	Semi standard non polar	33892256
Silicristin,4TMS,isomer #14	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1O	4135.5	Semi standard non polar	33892256
Silicristin,4TMS,isomer #15	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1O	4192.9	Semi standard non polar	33892256
Silicristin,4TMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO)=CC=C1O[Si](C)(C)C	4234.2	Semi standard non polar	33892256
Silicristin,4TMS,isomer #3	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4221.2	Semi standard non polar	33892256
Silicristin,4TMS,isomer #4	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO)=CC=C1O[Si](C)(C)C	4242.6	Semi standard non polar	33892256
Silicristin,4TMS,isomer #5	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4213.7	Semi standard non polar	33892256
Silicristin,4TMS,isomer #6	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4132.4	Semi standard non polar	33892256
Silicristin,4TMS,isomer #7	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO)=CC=C1O[Si](C)(C)C	4284.2	Semi standard non polar	33892256
Silicristin,4TMS,isomer #8	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4276.8	Semi standard non polar	33892256
Silicristin,4TMS,isomer #9	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4183.5	Semi standard non polar	33892256
Silicristin,5TMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO)=CC=C1O[Si](C)(C)C	4187.7	Semi standard non polar	33892256
Silicristin,5TMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4169.7	Semi standard non polar	33892256
Silicristin,5TMS,isomer #3	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4082.0	Semi standard non polar	33892256
Silicristin,5TMS,isomer #4	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4079.2	Semi standard non polar	33892256
Silicristin,5TMS,isomer #5	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1O[Si](C)(C)C	4135.0	Semi standard non polar	33892256
Silicristin,5TMS,isomer #6	COC1=CC(C2OC3=C(O[Si](C)(C)C)C=C(C4OC5=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C5C(=O)C4O[Si](C)(C)C)C=C3C2CO[Si](C)(C)C)=CC=C1O	4095.2	Semi standard non polar	33892256
Silicristin,1TBDMS,isomer #1	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	4908.2	Semi standard non polar	33892256
Silicristin,1TBDMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)C=C3C2CO)=CC=C1O	4897.5	Semi standard non polar	33892256
Silicristin,1TBDMS,isomer #3	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O)C=C3C2CO)=CC=C1O	4908.9	Semi standard non polar	33892256
Silicristin,1TBDMS,isomer #4	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)C=C3C2CO)=CC=C1O	4920.9	Semi standard non polar	33892256
Silicristin,1TBDMS,isomer #5	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1O	4889.8	Semi standard non polar	33892256
Silicristin,1TBDMS,isomer #6	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4892.2	Semi standard non polar	33892256
Silicristin,2TBDMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5014.4	Semi standard non polar	33892256
Silicristin,2TBDMS,isomer #10	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)C=C3C2CO)=CC=C1O	5036.0	Semi standard non polar	33892256
Silicristin,2TBDMS,isomer #11	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1O	4966.9	Semi standard non polar	33892256
Silicristin,2TBDMS,isomer #12	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4993.1	Semi standard non polar	33892256
Silicristin,2TBDMS,isomer #13	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1O	4997.4	Semi standard non polar	33892256
Silicristin,2TBDMS,isomer #14	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4985.4	Semi standard non polar	33892256
Silicristin,2TBDMS,isomer #15	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4904.5	Semi standard non polar	33892256
Silicristin,2TBDMS,isomer #2	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5022.6	Semi standard non polar	33892256
Silicristin,2TBDMS,isomer #3	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5037.3	Semi standard non polar	33892256
Silicristin,2TBDMS,isomer #4	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	4978.2	Semi standard non polar	33892256
Silicristin,2TBDMS,isomer #5	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4987.1	Semi standard non polar	33892256
Silicristin,2TBDMS,isomer #6	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O)C=C3C2CO)=CC=C1O	5004.9	Semi standard non polar	33892256
Silicristin,2TBDMS,isomer #7	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)C=C3C2CO)=CC=C1O	5015.2	Semi standard non polar	33892256
Silicristin,2TBDMS,isomer #8	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1O	4956.1	Semi standard non polar	33892256
Silicristin,2TBDMS,isomer #9	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4967.9	Semi standard non polar	33892256
Silicristin,3TBDMS,isomer #1	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5110.4	Semi standard non polar	33892256
Silicristin,3TBDMS,isomer #10	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	4968.6	Semi standard non polar	33892256
Silicristin,3TBDMS,isomer #11	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)C=C3C2CO)=CC=C1O	5104.7	Semi standard non polar	33892256
Silicristin,3TBDMS,isomer #12	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1O	5003.1	Semi standard non polar	33892256
Silicristin,3TBDMS,isomer #13	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	5039.8	Semi standard non polar	33892256
Silicristin,3TBDMS,isomer #14	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1O	5016.6	Semi standard non polar	33892256
Silicristin,3TBDMS,isomer #15	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	5029.8	Semi standard non polar	33892256
Silicristin,3TBDMS,isomer #16	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4922.3	Semi standard non polar	33892256
Silicristin,3TBDMS,isomer #17	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1O	5049.2	Semi standard non polar	33892256
Silicristin,3TBDMS,isomer #18	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	5075.8	Semi standard non polar	33892256
Silicristin,3TBDMS,isomer #19	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4971.6	Semi standard non polar	33892256
Silicristin,3TBDMS,isomer #2	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5120.5	Semi standard non polar	33892256
Silicristin,3TBDMS,isomer #20	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O	4960.5	Semi standard non polar	33892256
Silicristin,3TBDMS,isomer #3	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5028.3	Semi standard non polar	33892256
Silicristin,3TBDMS,isomer #4	COC1=CC(C2OC3=C(O[Si](C)(C)C(C)(C)C)C=C(C4OC5=CC(O)=CC(O)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5052.2	Semi standard non polar	33892256
Silicristin,3TBDMS,isomer #5	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5146.6	Semi standard non polar	33892256
Silicristin,3TBDMS,isomer #6	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5045.2	Semi standard non polar	33892256
Silicristin,3TBDMS,isomer #7	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5082.8	Semi standard non polar	33892256
Silicristin,3TBDMS,isomer #8	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O[Si](C)(C)C(C)(C)C)C=C3C2CO)=CC=C1O[Si](C)(C)C(C)(C)C	5060.2	Semi standard non polar	33892256
Silicristin,3TBDMS,isomer #9	COC1=CC(C2OC3=C(O)C=C(C4OC5=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C4O)C=C3C2CO[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	5070.1	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 - Silicristin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0222900000-194dbef3c2096db839d7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Silicristin GC-MS (3 TMS) - 70eV, Positive	splash10-003r-0000509000-45cbd28c531e8ddcb72b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Silicristin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Silicristin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Silicristin 6V, Positive-QTOF	splash10-003r-0403900000-e2d9f7e254adcdba5a4d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Silicristin 6V, Positive-QTOF	splash10-001i-0000900000-fe054972a5b1336789ca	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Silicristin 6V, Positive-QTOF	splash10-004i-0912000000-ae7d2a527a6220791fcf	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Silicristin 6V, Positive-QTOF	splash10-003r-0403900000-6ed2232385820545d55e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Silicristin 6V, Positive-QTOF	splash10-004i-0941000000-53dd8121983591354530	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Silicristin 6V, Positive-QTOF	splash10-0fb9-0941000000-a799baf61791fd7207c1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Silicristin 6V, Positive-QTOF	splash10-001i-0000900000-99ca40e507a695658c9f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Silicristin 6V, Positive-QTOF	splash10-004i-0913000000-c3e3e96fe1952dcdc822	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Silicristin 6V, Positive-QTOF	splash10-001i-0000900000-4cc612cb97898df9276b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Silicristin 6V, Positive-QTOF	splash10-0fb9-1931000000-1ba6d3d7ca714095b390	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Silicristin 6V, Positive-QTOF	splash10-0udi-0431900000-2ddf86ca7af92ed9e8e6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Silicristin 6V, Positive-QTOF	splash10-004i-0912000000-2dac2bc2cc2c0879de31	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Silicristin 6V, Positive-QTOF	splash10-0udi-0431900000-7b14237da04ed52e02d4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Silicristin 6V, Negative-QTOF	splash10-003r-0403900000-b62d8b8679c7bf83b4e1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Silicristin 6V, Positive-QTOF	splash10-003r-0403900000-d0efcadd22b22d9a24dd	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silicristin 10V, Positive-QTOF	splash10-0159-0000900000-f46f08903a7953d8d25b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silicristin 20V, Positive-QTOF	splash10-0gba-0543900000-cf3d08b3089f3118e59a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silicristin 40V, Positive-QTOF	splash10-0ug0-0911000000-559d2ce9e6c0518f3056	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silicristin 10V, Negative-QTOF	splash10-001i-0100900000-e0f86b9d9884cdc25261	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silicristin 20V, Negative-QTOF	splash10-0ue9-0412900000-5ed5f521308d418b561d	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silicristin 40V, Negative-QTOF	splash10-0a70-1920300000-f056cb734de80b67d52f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silicristin 10V, Positive-QTOF	splash10-001i-0000900000-6e1f1cdf5a79875365f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silicristin 20V, Positive-QTOF	splash10-0uea-0900400000-30fd2b5c32600950942e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silicristin 40V, Positive-QTOF	splash10-0udi-0902000000-9511c2921c599425355f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Silicristin 10V, Negative-QTOF	splash10-001i-0000900000-0b2b3bcd8db2872500de	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4481797

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839471

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Silicristin (HMDB0033953)

MOL for HMDB0033953 (Silicristin)

3D MOL for HMDB0033953 (Silicristin)

3D SDF for HMDB0033953 (Silicristin)

3D-SDF for HMDB0033953 (Silicristin)

PDB for HMDB0033953 (Silicristin)

3D PDB for HMDB0033953 (Silicristin)

SMILES for HMDB0033953 (Silicristin)

INCHI for HMDB0033953 (Silicristin)

Structure for HMDB0033953 (Silicristin)

3D Structure for HMDB0033953 (Silicristin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra