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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:39 UTC

Update Date

2022-03-07 02:52:17 UTC

HMDB ID

HMDB0029790

Secondary Accession Numbers

HMDB29790

Metabolite Identification

Common Name

Viniferal

Description

Viniferal belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review a small amount of articles have been published on Viniferal.

Structure

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


  Mrv0541 05061304522D          

 43 49  0  0  0  0            999 V2000
    3.0183   -2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478    0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    2.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -1.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -1.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -1.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478    2.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782   -0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -1.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103    0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -3.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603    3.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9489    2.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -0.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  1  2  0  0  0  0
 18  1  1  0  0  0  0
 18 11  2  0  0  0  0
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 40 25  1  0  0  0  0
 41 26  1  0  0  0  0
 42 29  1  0  0  0  0
 42 35  1  0  0  0  0
 43 30  1  0  0  0  0
 43 34  1  0  0  0  0
M  END

HMDB0029790
     RDKit          3D
Viniferal
 69 75  0  0  0  0  0  0  0  0999 V2000
    4.2587    2.6404    3.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    2.3353    3.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    1.1335    2.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581    0.2147    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9700    0.8807    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -0.7956   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 69  1  0
M  END


  Mrv0541 05061304522D          

 43 49  0  0  0  0            999 V2000
    3.0183   -2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0103    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9489    2.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -0.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  1  2  0  0  0  0
 18  1  1  0  0  0  0
 18 11  2  0  0  0  0
 18 17  1  0  0  0  0
 19  2  2  0  0  0  0
 19  3  1  0  0  0  0
 20  4  2  0  0  0  0
 20  5  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22  6  2  0  0  0  0
 22  7  1  0  0  0  0
 23  8  2  0  0  0  0
 23  9  1  0  0  0  0
 24 12  1  0  0  0  0
 24 14  2  0  0  0  0
 25 13  2  0  0  0  0
 25 14  1  0  0  0  0
 26 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 11  1  0  0  0  0
 28 15  1  0  0  0  0
 29 10  1  0  0  0  0
 29 27  2  0  0  0  0
 30 16  2  0  0  0  0
 31 21  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 28  2  0  0  0  0
 33 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 19  1  0  0  0  0
 34 31  1  0  0  0  0
 35 20  1  0  0  0  0
 35 32  1  0  0  0  0
 36 17  2  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 40 25  1  0  0  0  0
 41 26  1  0  0  0  0
 42 29  1  0  0  0  0
 42 35  1  0  0  0  0
 43 30  1  0  0  0  0
 43 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029790

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1OC2=CC(O)=CC(C3C(OC4=C3C=C(C=O)C=C4)C3=CC=C(O)C=C3)=C2C1C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H26O8/c36-17-18-1-10-29-27(11-18)32(35(42-29)20-4-8-23(38)9-5-20)28-15-26(41)16-30-33(28)31(21-12-24(39)14-25(40)13-21)34(43-30)19-2-6-22(37)7-3-19/h1-17,31-32,34-35,37-41H

> <INCHI_KEY>
DHTHKPNODOWMKF-UHFFFAOYSA-N

> <FORMULA>
C35H26O8

> <MOLECULAR_WEIGHT>
574.5761

> <EXACT_MASS>
574.162767808

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
58.496326757551834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbaldehyde

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
6.498390006333333

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.107077230566002

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.582279496706766

> <JCHEM_PKA_STRONGEST_BASIC>
-4.602419004841026

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
159.79090000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
viniferal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029790
     RDKit          3D
Viniferal
 69 75  0  0  0  0  0  0  0  0999 V2000
    4.2587    2.6404    3.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    2.3353    3.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    1.1335    2.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581    0.2147    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562   -0.9391    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690   -1.1530    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -0.2460    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    0.8807    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -0.7956   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.5108    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -2.2312    1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -2.8758    2.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -3.5783    3.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -2.8033    2.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431   -2.1019    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -1.4473    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -0.8826   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -0.1536   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    1.1966   -1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    1.8526   -2.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    3.2228   -3.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866    1.1526   -3.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -0.2021   -3.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   -0.8966   -4.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -0.8231   -2.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -0.4923    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    0.4564    1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480    1.3304    1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    2.2003    2.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346    2.2234    3.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872    3.1069    4.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624    1.3630    3.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351    0.5058    2.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   -1.8512    0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -1.5966   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -0.8076   -1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -1.4352   -2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729   -0.7799   -3.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.5183   -3.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    1.1679   -4.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022    1.1380   -3.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    0.4647   -2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -2.2100   -0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    3.0167    3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    0.4152    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776   -1.6479    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    1.5589    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599    0.0975   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -2.2916    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -4.0704    4.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -3.3074    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -1.8937   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    1.8557   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    3.7121   -3.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464    1.6503   -4.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750   -1.8916   -4.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -1.9130   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4930   -0.3593   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051    1.3366    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    2.8767    2.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418    3.1786    5.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119    1.3790    4.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894   -0.1618    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -2.4161   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899   -2.4412   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606   -1.2396   -3.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179    2.1133   -4.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586    2.1555   -3.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    0.9964   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 17 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26 34  1  0
  9 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 35 43  1  0
  8  3  1  0
 16 10  1  0
 25 18  1  0
 33 27  1  0
 42 36  1  0
 43  6  1  0
 34 15  1  0
  2 44  1  0
  4 45  1  0
  5 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 13 50  1  0
 14 51  1  0
 17 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 35 64  1  0
 37 65  1  0
 38 66  1  0
 40 67  1  0
 41 68  1  0
 42 69  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       5.634  -4.428   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.090   4.176   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.486   2.987   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.796   1.653   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.630   4.176   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.256   4.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.566   2.987   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.968  -3.658   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.300  -2.118   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.698  -2.797   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.257   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.967  -4.428   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.300  -3.658   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.256   1.653   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.796   4.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.333  -1.652   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.257   3.613   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.634  -1.348   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.968  -2.118   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.954   0.158   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.486   0.319   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.967  -5.968   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.940   2.843   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      10.566   5.654   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.125  -3.621   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.839  -1.973   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.371   4.878   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.112  -1.088   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1   10   18                                                       
CONECT    2    6   19                                                       
CONECT    3    7   19                                                       
CONECT    4    8   20                                                       
CONECT    5    9   20                                                       
CONECT    6    2   22                                                       
CONECT    7    3   22                                                       
CONECT    8    4   23                                                       
CONECT    9    5   23                                                       
CONECT   10    1   29                                                       
CONECT   11   18   27                                                       
CONECT   12   21   24                                                       
CONECT   13   21   25                                                       
CONECT   14   24   25                                                       
CONECT   15   26   28                                                       
CONECT   16   26   30                                                       
CONECT   17   18   36                                                       
CONECT   18    1   11   17                                                  
CONECT   19    2    3   34                                                  
CONECT   20    4    5   35                                                  
CONECT   21   12   13   31                                                  
CONECT   22    6    7   37                                                  
CONECT   23    8    9   38                                                  
CONECT   24   12   14   39                                                  
CONECT   25   13   14   40                                                  
CONECT   26   15   16   41                                                  
CONECT   27   11   29   32                                                  
CONECT   28   15   32   33                                                  
CONECT   29   10   27   42                                                  
CONECT   30   16   33   43                                                  
CONECT   31   21   33   34                                                  
CONECT   32   27   28   35                                                  
CONECT   33   28   30   31                                                  
CONECT   34   19   31   43                                                  
CONECT   35   20   32   42                                                  
CONECT   36   17                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   25                                                            
CONECT   41   26                                                            
CONECT   42   29   35                                                       
CONECT   43   30   34                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

COMPND    HMDB0029790
HETATM    1  O1  UNL     1       4.259   2.640   3.719  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.239   2.335   3.058  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.142   1.133   2.256  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.158   0.215   2.142  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.056  -0.939   1.369  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.869  -1.153   0.693  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.834  -0.246   0.791  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.970   0.881   1.562  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.722  -0.796  -0.081  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.191  -1.511   0.799  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.235  -2.231   1.898  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.611  -2.876   2.765  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.130  -3.578   3.841  1.00  0.00           O  
HETATM   14  C12 UNL     1      -1.960  -2.803   2.535  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.443  -2.102   1.459  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.548  -1.447   0.575  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.424  -0.883  -0.457  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.988  -0.154  -1.570  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.121   1.197  -1.744  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.677   1.853  -2.900  1.00  0.00           C  
HETATM   21  O3  UNL     1      -1.833   3.223  -3.032  1.00  0.00           O  
HETATM   22  C19 UNL     1      -1.087   1.153  -3.910  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.934  -0.202  -3.776  1.00  0.00           C  
HETATM   24  O4  UNL     1      -0.335  -0.897  -4.807  1.00  0.00           O  
HETATM   25  C21 UNL     1      -1.373  -0.823  -2.642  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.591  -0.492   0.370  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.460   0.456   1.442  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.448   1.330   1.717  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.450   2.200   2.784  1.00  0.00           C  
HETATM   30  C26 UNL     1      -3.535   2.223   3.666  1.00  0.00           C  
HETATM   31  O5  UNL     1      -3.487   3.107   4.711  1.00  0.00           O  
HETATM   32  C27 UNL     1      -4.562   1.363   3.421  1.00  0.00           C  
HETATM   33  C28 UNL     1      -4.535   0.506   2.350  1.00  0.00           C  
HETATM   34  O6  UNL     1      -3.767  -1.851   0.985  1.00  0.00           O  
HETATM   35  C29 UNL     1       1.513  -1.597  -1.039  1.00  0.00           C  
HETATM   36  C30 UNL     1       2.311  -0.808  -1.978  1.00  0.00           C  
HETATM   37  C31 UNL     1       3.451  -1.435  -2.504  1.00  0.00           C  
HETATM   38  C32 UNL     1       4.273  -0.780  -3.396  1.00  0.00           C  
HETATM   39  C33 UNL     1       4.015   0.518  -3.812  1.00  0.00           C  
HETATM   40  O7  UNL     1       4.861   1.168  -4.718  1.00  0.00           O  
HETATM   41  C34 UNL     1       2.902   1.138  -3.301  1.00  0.00           C  
HETATM   42  C35 UNL     1       2.082   0.465  -2.403  1.00  0.00           C  
HETATM   43  O8  UNL     1       2.474  -2.210  -0.150  1.00  0.00           O  
HETATM   44  H1  UNL     1       2.407   3.017   3.106  1.00  0.00           H  
HETATM   45  H2  UNL     1       5.069   0.415   2.684  1.00  0.00           H  
HETATM   46  H3  UNL     1       4.878  -1.648   1.298  1.00  0.00           H  
HETATM   47  H4  UNL     1       1.119   1.559   1.600  1.00  0.00           H  
HETATM   48  H5  UNL     1       0.260   0.097  -0.563  1.00  0.00           H  
HETATM   49  H6  UNL     1       1.301  -2.292   2.086  1.00  0.00           H  
HETATM   50  H7  UNL     1      -0.703  -4.070   4.510  1.00  0.00           H  
HETATM   51  H8  UNL     1      -2.673  -3.307   3.210  1.00  0.00           H  
HETATM   52  H9  UNL     1      -2.837  -1.894  -0.940  1.00  0.00           H  
HETATM   53  H10 UNL     1      -2.583   1.856  -1.024  1.00  0.00           H  
HETATM   54  H11 UNL     1      -1.528   3.712  -3.837  1.00  0.00           H  
HETATM   55  H12 UNL     1      -0.746   1.650  -4.794  1.00  0.00           H  
HETATM   56  H13 UNL     1      -0.175  -1.892  -4.810  1.00  0.00           H  
HETATM   57  H14 UNL     1      -1.237  -1.913  -2.562  1.00  0.00           H  
HETATM   58  H15 UNL     1      -4.493  -0.359  -0.213  1.00  0.00           H  
HETATM   59  H16 UNL     1      -1.605   1.337   1.076  1.00  0.00           H  
HETATM   60  H17 UNL     1      -1.617   2.877   2.957  1.00  0.00           H  
HETATM   61  H18 UNL     1      -4.242   3.179   5.393  1.00  0.00           H  
HETATM   62  H19 UNL     1      -5.412   1.379   4.110  1.00  0.00           H  
HETATM   63  H20 UNL     1      -5.389  -0.162   2.204  1.00  0.00           H  
HETATM   64  H21 UNL     1       0.968  -2.416  -1.524  1.00  0.00           H  
HETATM   65  H22 UNL     1       3.690  -2.441  -2.210  1.00  0.00           H  
HETATM   66  H23 UNL     1       5.161  -1.240  -3.819  1.00  0.00           H  
HETATM   67  H24 UNL     1       4.618   2.113  -4.981  1.00  0.00           H  
HETATM   68  H25 UNL     1       2.659   2.155  -3.597  1.00  0.00           H  
HETATM   69  H26 UNL     1       1.239   0.996  -2.047  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   44
CONECT    3    4    4    8
CONECT    4    5   45
CONECT    5    6    6   46
CONECT    6    7   43
CONECT    7    8    8    9
CONECT    8   47
CONECT    9   10   35   48
CONECT   10   11   11   16
CONECT   11   12   49
CONECT   12   13   14   14
CONECT   13   50
CONECT   14   15   51
CONECT   15   16   16   34
CONECT   16   17
CONECT   17   18   26   52
CONECT   18   19   19   25
CONECT   19   20   53
CONECT   20   21   22   22
CONECT   21   54
CONECT   22   23   55
CONECT   23   24   25   25
CONECT   24   56
CONECT   25   57
CONECT   26   27   34   58
CONECT   27   28   28   33
CONECT   28   29   59
CONECT   29   30   30   60
CONECT   30   31   32
CONECT   31   61
CONECT   32   33   33   62
CONECT   33   63
CONECT   35   36   43   64
CONECT   36   37   37   42
CONECT   37   38   65
CONECT   38   39   39   66
CONECT   39   40   41
CONECT   40   67
CONECT   41   42   42   68
CONECT   42   69
END

HMDB0029790
     RDKit          3D
Viniferal
 69 75  0  0  0  0  0  0  0  0999 V2000
    4.2587    2.6404    3.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2385    2.3353    3.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    1.1335    2.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581    0.2147    2.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562   -0.9391    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8690   -1.1530    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -0.2460    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    0.8807    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7219   -0.7956   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.5108    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -2.2312    1.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -2.8758    2.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -3.5783    3.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -2.8033    2.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431   -2.1019    1.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -1.4473    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -0.8826   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9883   -0.1536   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212    1.1966   -1.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770    1.8526   -2.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    3.2228   -3.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866    1.1526   -3.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344   -0.2021   -3.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346   -0.8966   -4.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -0.8231   -2.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5906   -0.4923    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    0.4564    1.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480    1.3304    1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    2.2003    2.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346    2.2234    3.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872    3.1069    4.7111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624    1.3630    3.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351    0.5058    2.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7671   -1.8512    0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5134   -1.5966   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -0.8076   -1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -1.4352   -2.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729   -0.7799   -3.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.5183   -3.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    1.1679   -4.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022    1.1380   -3.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    0.4647   -2.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -2.2100   -0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072    3.0167    3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    0.4152    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776   -1.6479    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    1.5589    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599    0.0975   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -2.2916    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -4.0704    4.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -3.3074    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -1.8937   -0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    1.8557   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    3.7121   -3.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464    1.6503   -4.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750   -1.8916   -4.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -1.9130   -2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4930   -0.3593   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051    1.3366    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    2.8767    2.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418    3.1786    5.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119    1.3790    4.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3894   -0.1618    2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676   -2.4161   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899   -2.4412   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606   -1.2396   -3.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6179    2.1133   -4.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586    2.1555   -3.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    0.9964   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 17 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26 34  1  0
  9 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 35 43  1  0
  8  3  1  0
 16 10  1  0
 25 18  1  0
 33 27  1  0
 42 36  1  0
 43  6  1  0
 34 15  1  0
  2 44  1  0
  4 45  1  0
  5 46  1  0
  8 47  1  0
  9 48  1  0
 11 49  1  0
 13 50  1  0
 14 51  1  0
 17 52  1  0
 19 53  1  0
 21 54  1  0
 22 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 28 59  1  0
 29 60  1  0
 31 61  1  0
 32 62  1  0
 33 63  1  0
 35 64  1  0
 37 65  1  0
 38 66  1  0
 40 67  1  0
 41 68  1  0
 42 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₂₆O₈

Average Molecular Weight

574.5761

Monoisotopic Molecular Weight

574.162767808

IUPAC Name

3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbaldehyde

Traditional Name

viniferal

CAS Registry Number

180413-42-7

SMILES

OC1=CC=C(C=C1)C1OC2=CC(O)=CC(C3C(OC4=C3C=C(C=O)C=C4)C3=CC=C(O)C=C3)=C2C1C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C35H26O8/c36-17-18-1-10-29-27(11-18)32(35(42-29)20-4-8-23(38)9-5-20)28-15-26(41)16-30-33(28)31(21-12-24(39)14-25(40)13-21)34(43-30)19-2-6-22(37)7-3-19/h1-17,31-32,34-35,37-41H

InChI Key

DHTHKPNODOWMKF-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
Neolignan skeleton
1-phenylcoumaran
Stilbene
Coumaran
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Aryl-aldehyde
Phenol
Monocyclic benzene moiety
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Aldehyde
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029790)

Cellular substructure

Membrane (HMDB: HMDB0029790)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029790)

Source

Endogenous

Endogenous (HMDB: HMDB0029790)

Plant

Plant (HMDB: HMDB0029790)

Exogenous

Food

Food (HMDB: HMDB0029790)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

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	0.0091 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	0.0021 g/L	ALOGPS
logP	5.48	ALOGPS
logP	6.5	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	159.79 m³·mol⁻¹	ChemAxon
Polarizability	58.5 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	230.182	31661259
DarkChem	[M-H]-	225.346	31661259
DeepCCS	[M+H]+	237.213	30932474
DeepCCS	[M-H]-	235.318	30932474
DeepCCS	[M-2H]-	268.557	30932474
DeepCCS	[M+Na]+	242.852	30932474
AllCCS	[M+H]+	239.4	32859911
AllCCS	[M+H-H2O]+	237.8	32859911
AllCCS	[M+NH4]+	240.8	32859911
AllCCS	[M+Na]+	241.2	32859911
AllCCS	[M-H]-	215.5	32859911
AllCCS	[M+Na-2H]-	216.0	32859911
AllCCS	[M+HCOO]-	216.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Viniferal	OC1=CC=C(C=C1)C1OC2=CC(O)=CC(C3C(OC4=C3C=C(C=O)C=C4)C3=CC=C(O)C=C3)=C2C1C1=CC(O)=CC(O)=C1	8479.9	Standard polar	33892256
Viniferal	OC1=CC=C(C=C1)C1OC2=CC(O)=CC(C3C(OC4=C3C=C(C=O)C=C4)C3=CC=C(O)C=C3)=C2C1C1=CC(O)=CC(O)=C1	4298.5	Standard non polar	33892256
Viniferal	OC1=CC=C(C=C1)C1OC2=CC(O)=CC(C3C(OC4=C3C=C(C=O)C=C4)C3=CC=C(O)C=C3)=C2C1C1=CC(O)=CC(O)=C1	6041.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Viniferal,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(C4C5=CC(C=O)=CC=C5OC4C4=CC=C(O)C=C4)=C3C2C2=CC(O)=CC(O)=C2)C=C1	5693.8	Semi standard non polar	33892256
Viniferal,1TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C(C3C4=CC(C=O)=CC=C4OC3C3=CC=C(O)C=C3)=C1)C(C1=CC(O)=CC(O)=C1)C(C1=CC=C(O)C=C1)O2	5717.1	Semi standard non polar	33892256
Viniferal,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2OC3=CC=C(C=O)C=C3C2C2=CC(O)=CC3=C2C(C2=CC(O)=CC(O)=C2)C(C2=CC=C(O)C=C2)O3)C=C1	5693.8	Semi standard non polar	33892256
Viniferal,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC(C2C3=C(C4C5=CC(C=O)=CC=C5OC4C4=CC=C(O)C=C4)C=C(O)C=C3OC2C2=CC=C(O)C=C2)=C1	5701.7	Semi standard non polar	33892256
Viniferal,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(C4C5=CC(C=O)=CC=C5OC4C4=CC=C(O)C=C4)=C3C2C2=CC(O)=CC(O)=C2)C=C1	5644.2	Semi standard non polar	33892256
Viniferal,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2OC3=CC=C(C=O)C=C3C2C2=CC(O)=CC3=C2C(C2=CC(O)=CC(O)=C2)C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C=C1	5607.4	Semi standard non polar	33892256
Viniferal,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(C4C5=CC(C=O)=CC=C5OC4C4=CC=C(O)C=C4)=C3C2C2=CC(O)=CC(O[Si](C)(C)C)=C2)C=C1	5618.8	Semi standard non polar	33892256
Viniferal,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2OC3=CC=C(C=O)C=C3C2C2=CC(O[Si](C)(C)C)=CC3=C2C(C2=CC(O)=CC(O)=C2)C(C2=CC=C(O)C=C2)O3)C=C1	5643.7	Semi standard non polar	33892256
Viniferal,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC(C2C3=C(C4C5=CC(C=O)=CC=C5OC4C4=CC=C(O)C=C4)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)=C1	5666.4	Semi standard non polar	33892256
Viniferal,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2OC3=CC=C(C=O)C=C3C2C2=CC(O)=CC3=C2C(C2=CC(O)=CC(O[Si](C)(C)C)=C2)C(C2=CC=C(O)C=C2)O3)C=C1	5618.8	Semi standard non polar	33892256
Viniferal,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2C3=C(C4C5=CC(C=O)=CC=C5OC4C4=CC=C(O)C=C4)C=C(O)C=C3OC2C2=CC=C(O)C=C2)=C1	5641.0	Semi standard non polar	33892256
Viniferal,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2OC3=CC=C(C=O)C=C3C2C2=CC(O[Si](C)(C)C)=CC3=C2C(C2=CC(O)=CC(O)=C2)C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C=C1	5459.6	Semi standard non polar	33892256
Viniferal,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(C4C5=CC(C=O)=CC=C5OC4C4=CC=C(O)C=C4)=C3C2C2=CC(O)=CC(O[Si](C)(C)C)=C2)C=C1	5483.2	Semi standard non polar	33892256
Viniferal,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2OC3=CC=C(C=O)C=C3C2C2=CC(O)=CC3=C2C(C2=CC(O)=CC(O[Si](C)(C)C)=C2)C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C=C1	5432.0	Semi standard non polar	33892256
Viniferal,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(C4C5=CC(C=O)=CC=C5OC4C4=CC=C(O)C=C4)=C3C2C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C=C1	5470.5	Semi standard non polar	33892256
Viniferal,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2OC3=CC=C(C=O)C=C3C2C2=CC(O[Si](C)(C)C)=CC3=C2C(C2=CC(O)=CC(O[Si](C)(C)C)=C2)C(C2=CC=C(O)C=C2)O3)C=C1	5485.5	Semi standard non polar	33892256
Viniferal,3TMS,isomer #6	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2C3=C(C4C5=CC(C=O)=CC=C5OC4C4=CC=C(O)C=C4)C=C(O[Si](C)(C)C)C=C3OC2C2=CC=C(O)C=C2)=C1	5509.3	Semi standard non polar	33892256
Viniferal,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C2OC3=CC=C(C=O)C=C3C2C2=CC(O)=CC3=C2C(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C(C2=CC=C(O)C=C2)O3)C=C1	5471.6	Semi standard non polar	33892256
Viniferal,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2OC3=CC=C(C=O)C=C3C2C2=CC(O[Si](C)(C)C)=CC3=C2C(C2=CC(O)=CC(O[Si](C)(C)C)=C2)C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C=C1	5309.3	Semi standard non polar	33892256
Viniferal,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C)=CC(C4C5=CC(C=O)=CC=C5OC4C4=CC=C(O)C=C4)=C3C2C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C=C1	5335.1	Semi standard non polar	33892256
Viniferal,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2OC3=CC=C(C=O)C=C3C2C2=CC(O)=CC3=C2C(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C(C2=CC=C(O[Si](C)(C)C)C=C2)O3)C=C1	5284.1	Semi standard non polar	33892256
Viniferal,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C2OC3=CC=C(C=O)C=C3C2C2=CC(O[Si](C)(C)C)=CC3=C2C(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C(C2=CC=C(O)C=C2)O3)C=C1	5334.5	Semi standard non polar	33892256
Viniferal,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(C4C5=CC(C=O)=CC=C5OC4C4=CC=C(O)C=C4)=C3C2C2=CC(O)=CC(O)=C2)C=C1	5950.3	Semi standard non polar	33892256
Viniferal,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(C3C4=CC(C=O)=CC=C4OC3C3=CC=C(O)C=C3)=C1)C(C1=CC(O)=CC(O)=C1)C(C1=CC=C(O)C=C1)O2	5968.9	Semi standard non polar	33892256
Viniferal,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC=C(C=O)C=C3C2C2=CC(O)=CC3=C2C(C2=CC(O)=CC(O)=C2)C(C2=CC=C(O)C=C2)O3)C=C1	5950.6	Semi standard non polar	33892256
Viniferal,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(C2C3=C(C4C5=CC(C=O)=CC=C5OC4C4=CC=C(O)C=C4)C=C(O)C=C3OC2C2=CC=C(O)C=C2)=C1	5951.6	Semi standard non polar	33892256
Viniferal,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC(C4C5=CC(C=O)=CC=C5OC4C4=CC=C(O)C=C4)=C3C2C2=CC(O)=CC(O)=C2)C=C1	6201.8	Semi standard non polar	33892256
Viniferal,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC=C(C=O)C=C3C2C2=CC(O)=CC3=C2C(C2=CC(O)=CC(O)=C2)C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)O3)C=C1	6182.8	Semi standard non polar	33892256
Viniferal,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC(O)=CC(C4C5=CC(C=O)=CC=C5OC4C4=CC=C(O)C=C4)=C3C2C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	6165.8	Semi standard non polar	33892256
Viniferal,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC=C(C=O)C=C3C2C2=CC(O[Si](C)(C)C(C)(C)C)=CC3=C2C(C2=CC(O)=CC(O)=C2)C(C2=CC=C(O)C=C2)O3)C=C1	6201.8	Semi standard non polar	33892256
Viniferal,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(C2C3=C(C4C5=CC(C=O)=CC=C5OC4C4=CC=C(O)C=C4)C=C(O[Si](C)(C)C(C)(C)C)C=C3OC2C2=CC=C(O)C=C2)=C1	6192.4	Semi standard non polar	33892256
Viniferal,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2OC3=CC=C(C=O)C=C3C2C2=CC(O)=CC3=C2C(C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C(C2=CC=C(O)C=C2)O3)C=C1	6165.8	Semi standard non polar	33892256
Viniferal,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C2C3=C(C4C5=CC(C=O)=CC=C5OC4C4=CC=C(O)C=C4)C=C(O)C=C3OC2C2=CC=C(O)C=C2)=C1	6165.6	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 - Viniferal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0007-0102190000-8ad07574cdc6cca1472c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (1 TMS) - 70eV, Positive	splash10-00yi-8100139000-cc144dca67cb66cb2415	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS ("Viniferal,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_4_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TMS_4_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Viniferal GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferal 10V, Positive-QTOF	splash10-004i-0000290000-b38ba8ca000becc8f1ed	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferal 20V, Positive-QTOF	splash10-0002-0224590000-35a77eb60ff514f975b8	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferal 40V, Positive-QTOF	splash10-0002-0209320000-65969a1d8c8f75f61008	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferal 10V, Negative-QTOF	splash10-00di-0000090000-5bd7e1febf27df798078	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferal 20V, Negative-QTOF	splash10-00di-0010190000-21c56d57d2f02a87f426	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferal 40V, Negative-QTOF	splash10-052g-7350690000-598622da2348d5cb4bbb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferal 10V, Positive-QTOF	splash10-004i-0000190000-a68ee14643c86b837770	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferal 20V, Positive-QTOF	splash10-004i-0000590000-0c7f9c985ba64a208ca7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferal 40V, Positive-QTOF	splash10-052e-5406920000-8b5b29a27727bf1764a8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferal 10V, Negative-QTOF	splash10-00di-0000090000-1cc6f909102f6ddb3e37	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferal 20V, Negative-QTOF	splash10-0092-0000190000-57dc8c0f578baf52ab9e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Viniferal 40V, Negative-QTOF	splash10-0006-9411670000-4b87898cd87c8025fa43	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB000997

KNApSAcK ID

C00057975

Chemspider ID

35013081

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Viniferal

METLIN ID

Not Available

PubChem Compound

72963947

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1811311

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 Viniferal (HMDB0029790)

MOL for HMDB0029790 (Viniferal)

3D MOL for HMDB0029790 (Viniferal)

3D SDF for HMDB0029790 (Viniferal)

3D-SDF for HMDB0029790 (Viniferal)

PDB for HMDB0029790 (Viniferal)

3D PDB for HMDB0029790 (Viniferal)

SMILES for HMDB0029790 (Viniferal)

INCHI for HMDB0029790 (Viniferal)

Structure for HMDB0029790 (Viniferal)

3D Structure for HMDB0029790 (Viniferal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra