Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:30:26 UTC

Update Date

2022-03-07 02:56:47 UTC

HMDB ID

HMDB0040894

Secondary Accession Numbers

HMDB40894

Metabolite Identification

Common Name

Ampelopsin D

Description

Ampelopsin D belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Ampelopsin D has been detected, but not quantified in, alcoholic beverages and fruits. This could make ampelopsin D a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ampelopsin D.

Structure

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


  Mrv0541 05061312132D          

 34 38  0  0  0  0            999 V2000
   -0.1014   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -2.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    4.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    4.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 15  9  1  0  0  0  0
 16  3  2  0  0  0  0
 16  4  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  2  0  0  0  0
 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23  9  2  0  0  0  0
 24 13  1  0  0  0  0
 24 23  1  0  0  0  0
 25 14  2  0  0  0  0
 26 16  1  0  0  0  0
 26 23  1  0  0  0  0
 27 17  1  0  0  0  0
 27 26  1  0  0  0  0
 28 24  2  0  0  0  0
 28 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 25  1  0  0  0  0
M  END

HMDB0040894
     RDKit          3D
Ampelopsin D
 56 60  0  0  0  0  0  0  0  0999 V2000
    7.1105   -1.5481   -0.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648   -1.2008    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806   -2.0091   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610   -1.6327    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -0.4804    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790   -0.1447    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -0.1072    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492   -0.3806   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -0.1794   -1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -0.5036   -2.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860   -0.3267   -3.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -1.0012   -3.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -1.1934   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   -1.6902   -2.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -0.8761   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -0.9180    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   -1.0536    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665   -2.3339    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312   -2.5346    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -3.8186    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2992   -1.4730    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820   -0.1934    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6634    0.8731    0.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902   -0.0231    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    0.1678    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968    1.5479    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    2.4151    2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    3.7558    1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    4.2829    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    5.6168    0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    3.4877   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    2.1415   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827    0.3125    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095   -0.0375    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255   -2.3868   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -2.9285   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -2.3320    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    0.1031    2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516    0.2217   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    0.5373   -4.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -1.2485   -4.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   -1.9587   -3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -1.8873    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183   -3.2007    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -4.3716    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921   -1.5934    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575    1.1127    1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897    1.0048    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436   -0.0383    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    2.0260    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    4.4389    2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    6.3322    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    3.9127   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    1.5274   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857    1.2189    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191    0.5689    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 16 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
  5 33  1  0
 33 34  2  0
 34  2  1  0
 25  7  1  0
 32 26  1  0
 15  8  1  0
 24 17  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END


  Mrv0541 05061312132D          

 34 38  0  0  0  0            999 V2000
   -0.1014   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507   -1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126   -0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -2.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    4.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4507    4.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 15  9  1  0  0  0  0
 16  3  2  0  0  0  0
 16  4  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 12  2  0  0  0  0
 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  2  0  0  0  0
 22 14  1  0  0  0  0
 23  9  2  0  0  0  0
 24 13  1  0  0  0  0
 24 23  1  0  0  0  0
 25 14  2  0  0  0  0
 26 16  1  0  0  0  0
 26 23  1  0  0  0  0
 27 17  1  0  0  0  0
 27 26  1  0  0  0  0
 28 24  2  0  0  0  0
 28 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040894

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(\C=C2\C(C(C3=C2C=C(O)C=C3O)C2=CC(O)=CC(O)=C2)C2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(17-10-20(31)12-21(32)11-17)26(23)16-3-7-19(30)8-4-16/h1-14,26-27,29-34H/b23-9+

> <INCHI_KEY>
NJFRRNXUFGQUEK-NUGSKGIGSA-N

> <FORMULA>
C28H22O6

> <MOLECULAR_WEIGHT>
454.4707

> <EXACT_MASS>
454.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.884702749781894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-4,6-diol

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
5.682431151

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.181281496023235

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.752899280928736

> <JCHEM_PKA_STRONGEST_BASIC>
-5.464006624567497

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
130.20639999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040894
     RDKit          3D
Ampelopsin D
 56 60  0  0  0  0  0  0  0  0999 V2000
    7.1105   -1.5481   -0.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648   -1.2008    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806   -2.0091   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610   -1.6327    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -0.4804    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790   -0.1447    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -0.1072    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492   -0.3806   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -0.1794   -1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -0.5036   -2.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860   -0.3267   -3.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -1.0012   -3.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -1.1934   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   -1.6902   -2.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -0.8761   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -0.9180    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   -1.0536    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665   -2.3339    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312   -2.5346    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -3.8186    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2992   -1.4730    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820   -0.1934    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6634    0.8731    0.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902   -0.0231    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    0.1678    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968    1.5479    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    2.4151    2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    3.7558    1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    4.2829    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    5.6168    0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    3.4877   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    2.1415   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827    0.3125    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095   -0.0375    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255   -2.3868   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -2.9285   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -2.3320    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    0.1031    2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516    0.2217   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    0.5373   -4.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -1.2485   -4.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   -1.9587   -3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -1.8873    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183   -3.2007    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -4.3716    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921   -1.5934    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575    1.1127    1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897    1.0048    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436   -0.0383    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    2.0260    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    4.4389    2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    6.3322    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    3.9127   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    1.5274   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857    1.2189    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191    0.5689    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 16 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
  5 33  1  0
 33 34  2  0
 34  2  1  0
 25  7  1  0
 32 26  1  0
 15  8  1  0
 24 17  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  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      -0.189  -2.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.793  -0.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.483   4.176   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.483   1.509   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.841  -3.621   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.824  -1.836   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.023   4.176   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.023   1.509   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744   0.132   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.250   5.873   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.287   6.698   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.695   8.483   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.287  -1.012   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.744   5.553   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.348  -3.301   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.793   2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.726   7.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.189   8.162   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.378  -4.445   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -7.333   2.843   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.232   7.658   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.841   9.307   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
CONECT    1    5   15                                                       
CONECT    2    6   15                                                       
CONECT    3    7   16                                                       
CONECT    4    8   16                                                       
CONECT    5    1   18                                                       
CONECT    6    2   18                                                       
CONECT    7    3   19                                                       
CONECT    8    4   19                                                       
CONECT    9   15   23                                                       
CONECT   10   17   20                                                       
CONECT   11   17   21                                                       
CONECT   12   20   21                                                       
CONECT   13   22   24                                                       
CONECT   14   22   25                                                       
CONECT   15    1    2    9                                                  
CONECT   16    3    4   26                                                  
CONECT   17   10   11   27                                                  
CONECT   18    5    6   29                                                  
CONECT   19    7    8   30                                                  
CONECT   20   10   12   31                                                  
CONECT   21   11   12   32                                                  
CONECT   22   13   14   33                                                  
CONECT   23    9   24   26                                                  
CONECT   24   13   23   28                                                  
CONECT   25   14   28   34                                                  
CONECT   26   16   23   27                                                  
CONECT   27   17   26   28                                                  
CONECT   28   24   25   27                                                  
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   25                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0040894
HETATM    1  O1  UNL     1       7.110  -1.548  -0.478  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.865  -1.201   0.025  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.781  -2.009  -0.191  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.561  -1.633   0.322  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.383  -0.480   1.043  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.079  -0.145   1.554  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.003  -0.107   0.860  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.849  -0.381  -0.580  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.781  -0.179  -1.592  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.400  -0.504  -2.886  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.286  -0.327  -3.945  1.00  0.00           O  
HETATM   12  C10 UNL     1       0.134  -1.001  -3.104  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.779  -1.193  -2.090  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.060  -1.690  -2.270  1.00  0.00           O  
HETATM   15  C12 UNL     1      -0.419  -0.876  -0.788  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.091  -0.918   0.527  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.515  -1.054   0.509  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.067  -2.334   0.343  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.431  -2.535   0.319  1.00  0.00           C  
HETATM   20  O4  UNL     1      -4.962  -3.819   0.152  1.00  0.00           O  
HETATM   21  C17 UNL     1      -5.299  -1.473   0.460  1.00  0.00           C  
HETATM   22  C18 UNL     1      -4.782  -0.193   0.626  1.00  0.00           C  
HETATM   23  O5  UNL     1      -5.663   0.873   0.768  1.00  0.00           O  
HETATM   24  C19 UNL     1      -3.390  -0.023   0.646  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.445   0.168   1.290  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.697   1.548   0.959  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.959   2.415   2.038  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.201   3.756   1.855  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.190   4.283   0.588  1.00  0.00           C  
HETATM   30  O6  UNL     1      -1.427   5.617   0.379  1.00  0.00           O  
HETATM   31  C25 UNL     1      -0.941   3.488  -0.497  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.701   2.142  -0.282  1.00  0.00           C  
HETATM   33  C27 UNL     1       4.483   0.312   1.247  1.00  0.00           C  
HETATM   34  C28 UNL     1       5.709  -0.038   0.747  1.00  0.00           C  
HETATM   35  H1  UNL     1       7.225  -2.387  -0.998  1.00  0.00           H  
HETATM   36  H2  UNL     1       4.905  -2.929  -0.759  1.00  0.00           H  
HETATM   37  H3  UNL     1       2.735  -2.332   0.111  1.00  0.00           H  
HETATM   38  H4  UNL     1       1.988   0.103   2.632  1.00  0.00           H  
HETATM   39  H5  UNL     1       2.752   0.222  -1.481  1.00  0.00           H  
HETATM   40  H6  UNL     1       2.341   0.537  -4.469  1.00  0.00           H  
HETATM   41  H7  UNL     1      -0.150  -1.248  -4.111  1.00  0.00           H  
HETATM   42  H8  UNL     1      -2.454  -1.959  -3.148  1.00  0.00           H  
HETATM   43  H9  UNL     1      -0.687  -1.887   1.006  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.418  -3.201   0.227  1.00  0.00           H  
HETATM   45  H11 UNL     1      -5.140  -4.372   0.969  1.00  0.00           H  
HETATM   46  H12 UNL     1      -6.392  -1.593   0.446  1.00  0.00           H  
HETATM   47  H13 UNL     1      -5.958   1.113   1.728  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.090   1.005   0.779  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.544  -0.038   2.369  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.975   2.026   3.051  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.405   4.439   2.676  1.00  0.00           H  
HETATM   52  H18 UNL     1      -0.701   6.332   0.365  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.931   3.913  -1.509  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.511   1.527  -1.129  1.00  0.00           H  
HETATM   55  H21 UNL     1       4.386   1.219   1.806  1.00  0.00           H  
HETATM   56  H22 UNL     1       6.619   0.569   0.885  1.00  0.00           H  
CONECT    1    2   35
CONECT    2    3    3   34
CONECT    3    4   36
CONECT    4    5    5   37
CONECT    5    6   33
CONECT    6    7    7   38
CONECT    7    8   25
CONECT    8    9    9   15
CONECT    9   10   39
CONECT   10   11   12   12
CONECT   11   40
CONECT   12   13   41
CONECT   13   14   15   15
CONECT   14   42
CONECT   15   16
CONECT   16   17   25   43
CONECT   17   18   18   24
CONECT   18   19   44
CONECT   19   20   21   21
CONECT   20   45
CONECT   21   22   46
CONECT   22   23   24   24
CONECT   23   47
CONECT   24   48
CONECT   25   26   49
CONECT   26   27   27   32
CONECT   27   28   50
CONECT   28   29   29   51
CONECT   29   30   31
CONECT   30   52
CONECT   31   32   32   53
CONECT   32   54
CONECT   33   34   34   55
CONECT   34   56
END

HMDB0040894
     RDKit          3D
Ampelopsin D
 56 60  0  0  0  0  0  0  0  0999 V2000
    7.1105   -1.5481   -0.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648   -1.2008    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806   -2.0091   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610   -1.6327    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -0.4804    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0790   -0.1447    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026   -0.1072    0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492   -0.3806   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -0.1794   -1.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999   -0.5036   -2.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860   -0.3267   -3.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -1.0012   -3.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -1.1934   -2.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596   -1.6902   -2.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -0.8761   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -0.9180    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5153   -1.0536    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665   -2.3339    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312   -2.5346    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -3.8186    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2992   -1.4730    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820   -0.1934    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6634    0.8731    0.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902   -0.0231    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453    0.1678    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968    1.5479    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    2.4151    2.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    3.7558    1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    4.2829    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    5.6168    0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406    3.4877   -0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    2.1415   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827    0.3125    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095   -0.0375    0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2255   -2.3868   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -2.9285   -0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -2.3320    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9885    0.1031    2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516    0.2217   -1.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    0.5373   -4.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504   -1.2485   -4.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   -1.9587   -3.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -1.8873    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183   -3.2007    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -4.3716    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921   -1.5934    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9575    1.1127    1.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897    1.0048    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436   -0.0383    2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    2.0260    3.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    4.4389    2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    6.3322    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    3.9127   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    1.5274   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857    1.2189    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6191    0.5689    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 16 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
  5 33  1  0
 33 34  2  0
 34  2  1  0
 25  7  1  0
 32 26  1  0
 15  8  1  0
 24 17  1  0
  1 35  1  0
  3 36  1  0
  4 37  1  0
  6 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 27 50  1  0
 28 51  1  0
 30 52  1  0
 31 53  1  0
 32 54  1  0
 33 55  1  0
 34 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+/-)-taxifolin	HMDB
3,3 ,4 ,5,7-Pentahydroxyflavonone	HMDB
3,3',4',5',7-Pentahydroxy-flavanone	HMDB
3,3',4',5,7-Pentahydroxy-flavanone	HMDB
3,3',4',5,7-Pentahydroxydihydroflavone	HMDB
Ampelopsin	HMDB
Dihydromyricetin	HMDB

Chemical Formula

C₂₈H₂₂O₆

Average Molecular Weight

454.4707

Monoisotopic Molecular Weight

454.141638436

IUPAC Name

(1Z)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-4,6-diol

Traditional Name

(1Z)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydroindene-4,6-diol

CAS Registry Number

149418-37-1

SMILES

OC1=CC=C(\C=C2\C(C(C3=C2C=C(O)C=C3O)C2=CC(O)=CC(O)=C2)C2=CC=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(17-10-20(31)12-21(32)11-17)26(23)16-3-7-19(30)8-4-16/h1-14,26-27,29-34H/b23-9+

InChI Key

NJFRRNXUFGQUEK-NUGSKGIGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Indane
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040894)

Cellular substructure

Membrane (HMDB: HMDB0040894)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040894)

Source

Exogenous

Food

Food (HMDB: HMDB0040894)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0040894)

Not Available

Nutrient (HMDB: HMDB0040894)

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	0.14 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	0.0035 g/L	ALOGPS
logP	4.09	ALOGPS
logP	5.68	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.75	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	121.38 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	130.21 m³·mol⁻¹	ChemAxon
Polarizability	47.88 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	205.768	30932474
DeepCCS	[M-H]-	203.372	30932474
DeepCCS	[M-2H]-	236.255	30932474
DeepCCS	[M+Na]+	212.015	30932474
AllCCS	[M+H]+	211.5	32859911
AllCCS	[M+H-H2O]+	209.0	32859911
AllCCS	[M+NH4]+	213.7	32859911
AllCCS	[M+Na]+	214.3	32859911
AllCCS	[M-H]-	202.7	32859911
AllCCS	[M+Na-2H]-	202.1	32859911
AllCCS	[M+HCOO]-	201.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ampelopsin D	OC1=CC=C(\C=C2\C(C(C3=C2C=C(O)C=C3O)C2=CC(O)=CC(O)=C2)C2=CC=C(O)C=C2)C=C1	8701.2	Standard polar	33892256
Ampelopsin D	OC1=CC=C(\C=C2\C(C(C3=C2C=C(O)C=C3O)C2=CC(O)=CC(O)=C2)C2=CC=C(O)C=C2)C=C1	3467.9	Standard non polar	33892256
Ampelopsin D	OC1=CC=C(\C=C2\C(C(C3=C2C=C(O)C=C3O)C2=CC(O)=CC(O)=C2)C2=CC=C(O)C=C2)C=C1	5190.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ampelopsin D,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O)=CC(O)=C3C(C3=CC(O)=CC(O)=C3)C2C2=CC=C(O)C=C2)C=C1	4786.5	Semi standard non polar	33892256
Ampelopsin D,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C(=C1)/C(=C\C1=CC=C(O)C=C1)C(C1=CC=C(O)C=C1)C2C1=CC(O)=CC(O)=C1	4753.4	Semi standard non polar	33892256
Ampelopsin D,1TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=CC2=C1C(C1=CC(O)=CC(O)=C1)C(C1=CC=C(O)C=C1)/C2=C/C1=CC=C(O)C=C1	4671.4	Semi standard non polar	33892256
Ampelopsin D,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=CC(C2C3=C(O)C=C(O)C=C3/C(=C\C3=CC=C(O)C=C3)C2C2=CC=C(O)C=C2)=C1	4732.9	Semi standard non polar	33892256
Ampelopsin D,1TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2/C(=C/C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3C2C2=CC(O)=CC(O)=C2)C=C1	4776.7	Semi standard non polar	33892256
Ampelopsin D,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O[Si](C)(C)C)=CC(O)=C3C(C3=CC(O)=CC(O)=C3)C2C2=CC=C(O)C=C2)C=C1	4752.0	Semi standard non polar	33892256
Ampelopsin D,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2C3=C(O)C=C(O)C=C3/C(=C\C3=CC=C(O)C=C3)C2C2=CC=C(O)C=C2)=C1	4724.4	Semi standard non polar	33892256
Ampelopsin D,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2/C(=C/C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3C2C2=CC(O)=CC(O[Si](C)(C)C)=C2)C=C1	4733.2	Semi standard non polar	33892256
Ampelopsin D,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O)=CC(O[Si](C)(C)C)=C3C(C3=CC(O)=CC(O)=C3)C2C2=CC=C(O)C=C2)C=C1	4700.1	Semi standard non polar	33892256
Ampelopsin D,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O)=CC(O)=C3C(C3=CC(O)=CC(O[Si](C)(C)C)=C3)C2C2=CC=C(O)C=C2)C=C1	4740.4	Semi standard non polar	33892256
Ampelopsin D,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O)=CC(O)=C3C(C3=CC(O)=CC(O)=C3)C2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	4743.1	Semi standard non polar	33892256
Ampelopsin D,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=C2C(=C1)/C(=C\C1=CC=C(O)C=C1)C(C1=CC=C(O)C=C1)C2C1=CC(O)=CC(O)=C1	4708.2	Semi standard non polar	33892256
Ampelopsin D,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(C2/C(=C/C3=CC=C(O)C=C3)C3=CC(O[Si](C)(C)C)=CC(O)=C3C2C2=CC(O)=CC(O)=C2)C=C1	4742.7	Semi standard non polar	33892256
Ampelopsin D,2TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC(C2C3=C(O)C=C(O[Si](C)(C)C)C=C3/C(=C\C3=CC=C(O)C=C3)C2C2=CC=C(O)C=C2)=C1	4744.5	Semi standard non polar	33892256
Ampelopsin D,2TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=CC(C2C3=C(O[Si](C)(C)C)C=C(O)C=C3/C(=C\C3=CC=C(O)C=C3)C2C2=CC=C(O)C=C2)=C1	4692.3	Semi standard non polar	33892256
Ampelopsin D,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C2/C(=C/C3=CC=C(O)C=C3)C3=CC(O)=CC(O[Si](C)(C)C)=C3C2C2=CC(O)=CC(O)=C2)C=C1	4693.8	Semi standard non polar	33892256
Ampelopsin D,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(C3=CC(O)=CC(O)=C3)C2C2=CC=C(O)C=C2)C=C1	4651.2	Semi standard non polar	33892256
Ampelopsin D,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2/C(=C/C3=CC=C(O)C=C3)C3=CC(O[Si](C)(C)C)=CC(O)=C3C2C2=CC(O)=CC(O[Si](C)(C)C)=C2)C=C1	4656.3	Semi standard non polar	33892256
Ampelopsin D,3TMS,isomer #11	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2C3=C(O)C=C(O[Si](C)(C)C)C=C3/C(=C\C3=CC=C(O)C=C3)C2C2=CC=C(O)C=C2)=C1	4662.9	Semi standard non polar	33892256
Ampelopsin D,3TMS,isomer #12	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2C3=C(O[Si](C)(C)C)C=C(O)C=C3/C(=C\C3=CC=C(O)C=C3)C2C2=CC=C(O)C=C2)=C1	4631.6	Semi standard non polar	33892256
Ampelopsin D,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C2/C(=C/C3=CC=C(O)C=C3)C3=CC(O)=CC(O[Si](C)(C)C)=C3C2C2=CC(O)=CC(O[Si](C)(C)C)=C2)C=C1	4619.2	Semi standard non polar	33892256
Ampelopsin D,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C(C2/C(=C/C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3C2C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C=C1	4650.9	Semi standard non polar	33892256
Ampelopsin D,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O[Si](C)(C)C)=CC(O)=C3C(C3=CC(O)=CC(O[Si](C)(C)C)=C3)C2C2=CC=C(O)C=C2)C=C1	4646.8	Semi standard non polar	33892256
Ampelopsin D,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O[Si](C)(C)C)=CC(O)=C3C(C3=CC(O)=CC(O)=C3)C2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	4639.6	Semi standard non polar	33892256
Ampelopsin D,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O)=CC(O[Si](C)(C)C)=C3C(C3=CC(O)=CC(O[Si](C)(C)C)=C3)C2C2=CC=C(O)C=C2)C=C1	4621.1	Semi standard non polar	33892256
Ampelopsin D,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O)=CC(O[Si](C)(C)C)=C3C(C3=CC(O)=CC(O)=C3)C2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	4610.4	Semi standard non polar	33892256
Ampelopsin D,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O)=CC(O)=C3C(C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C2C2=CC=C(O)C=C2)C=C1	4652.0	Semi standard non polar	33892256
Ampelopsin D,3TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O)=CC(O)=C3C(C3=CC(O)=CC(O[Si](C)(C)C)=C3)C2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	4620.2	Semi standard non polar	33892256
Ampelopsin D,3TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2/C(=C/C3=CC=C(O)C=C3)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C2=CC(O)=CC(O)=C2)C=C1	4647.7	Semi standard non polar	33892256
Ampelopsin D,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=CC(C2C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3/C(=C\C3=CC=C(O)C=C3)C2C2=CC=C(O)C=C2)=C1	4648.5	Semi standard non polar	33892256
Ampelopsin D,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(C3=CC(O)=CC(O[Si](C)(C)C)=C3)C2C2=CC=C(O)C=C2)C=C1	4485.2	Semi standard non polar	33892256
Ampelopsin D,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(C2/C(=C/C3=CC=C(O)C=C3)C3=CC(O[Si](C)(C)C)=CC(O)=C3C2C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C=C1	4512.8	Semi standard non polar	33892256
Ampelopsin D,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C2/C(=C/C3=CC=C(O)C=C3)C3=CC(O)=CC(O[Si](C)(C)C)=C3C2C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C=C1	4482.2	Semi standard non polar	33892256
Ampelopsin D,4TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(C3=CC(O)=CC(O)=C3)C2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	4474.4	Semi standard non polar	33892256
Ampelopsin D,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O[Si](C)(C)C)=CC(O)=C3C(C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C2C2=CC=C(O)C=C2)C=C1	4517.4	Semi standard non polar	33892256
Ampelopsin D,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O[Si](C)(C)C)=CC(O)=C3C(C3=CC(O)=CC(O[Si](C)(C)C)=C3)C2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	4472.0	Semi standard non polar	33892256
Ampelopsin D,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O)=CC(O[Si](C)(C)C)=C3C(C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C2C2=CC=C(O)C=C2)C=C1	4490.9	Semi standard non polar	33892256
Ampelopsin D,4TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O)=CC(O[Si](C)(C)C)=C3C(C3=CC(O)=CC(O[Si](C)(C)C)=C3)C2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	4453.3	Semi standard non polar	33892256
Ampelopsin D,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O)=CC(O)=C3C(C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	4475.4	Semi standard non polar	33892256
Ampelopsin D,4TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C2/C(=C/C3=CC=C(O)C=C3)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C2=CC(O)=CC(O[Si](C)(C)C)=C2)C=C1	4483.0	Semi standard non polar	33892256
Ampelopsin D,4TMS,isomer #9	C[Si](C)(C)OC1=CC(O[Si](C)(C)C)=CC(C2C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3/C(=C\C3=CC=C(O)C=C3)C2C2=CC=C(O)C=C2)=C1	4506.9	Semi standard non polar	33892256
Ampelopsin D,5TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C2C2=CC=C(O)C=C2)C=C1	4369.8	Semi standard non polar	33892256
Ampelopsin D,5TMS,isomer #2	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(C3=CC(O)=CC(O[Si](C)(C)C)=C3)C2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	4336.3	Semi standard non polar	33892256
Ampelopsin D,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O[Si](C)(C)C)=CC(O)=C3C(C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	4372.6	Semi standard non polar	33892256
Ampelopsin D,5TMS,isomer #4	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O)=CC(O[Si](C)(C)C)=C3C(C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	4343.2	Semi standard non polar	33892256
Ampelopsin D,5TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C2/C(=C/C3=CC=C(O)C=C3)C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C2C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C=C1	4351.9	Semi standard non polar	33892256
Ampelopsin D,6TMS,isomer #1	C[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3C(C3=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C3)C2C2=CC=C(O[Si](C)(C)C)C=C2)C=C1	4322.5	Semi standard non polar	33892256
Ampelopsin D,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O)=CC(O)=C3C(C3=CC(O)=CC(O)=C3)C2C2=CC=C(O)C=C2)C=C1	5054.3	Semi standard non polar	33892256
Ampelopsin D,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C(=C1)/C(=C\C1=CC=C(O)C=C1)C(C1=CC=C(O)C=C1)C2C1=CC(O)=CC(O)=C1	5026.1	Semi standard non polar	33892256
Ampelopsin D,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C(C1=CC(O)=CC(O)=C1)C(C1=CC=C(O)C=C1)/C2=C/C1=CC=C(O)C=C1	4980.3	Semi standard non polar	33892256
Ampelopsin D,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(C2C3=C(O)C=C(O)C=C3/C(=C\C3=CC=C(O)C=C3)C2C2=CC=C(O)C=C2)=C1	4994.8	Semi standard non polar	33892256
Ampelopsin D,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C2/C(=C/C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3C2C2=CC(O)=CC(O)=C2)C=C1	5040.7	Semi standard non polar	33892256
Ampelopsin D,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(C3=CC(O)=CC(O)=C3)C2C2=CC=C(O)C=C2)C=C1	5341.2	Semi standard non polar	33892256
Ampelopsin D,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C2C3=C(O)C=C(O)C=C3/C(=C\C3=CC=C(O)C=C3)C2C2=CC=C(O)C=C2)=C1	5292.9	Semi standard non polar	33892256
Ampelopsin D,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C2/C(=C/C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3C2C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	5299.3	Semi standard non polar	33892256
Ampelopsin D,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(C3=CC(O)=CC(O)=C3)C2C2=CC=C(O)C=C2)C=C1	5304.4	Semi standard non polar	33892256
Ampelopsin D,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O)=CC(O)=C3C(C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C2C2=CC=C(O)C=C2)C=C1	5314.2	Semi standard non polar	33892256
Ampelopsin D,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O)=CC(O)=C3C(C3=CC(O)=CC(O)=C3)C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1	5340.1	Semi standard non polar	33892256
Ampelopsin D,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=C2C(=C1)/C(=C\C1=CC=C(O)C=C1)C(C1=CC=C(O)C=C1)C2C1=CC(O)=CC(O)=C1	5305.2	Semi standard non polar	33892256
Ampelopsin D,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(C2/C(=C/C3=CC=C(O)C=C3)C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2C2=CC(O)=CC(O)=C2)C=C1	5322.2	Semi standard non polar	33892256
Ampelopsin D,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(C2C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3/C(=C\C3=CC=C(O)C=C3)C2C2=CC=C(O)C=C2)=C1	5303.5	Semi standard non polar	33892256
Ampelopsin D,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3/C(=C\C3=CC=C(O)C=C3)C2C2=CC=C(O)C=C2)=C1	5261.8	Semi standard non polar	33892256
Ampelopsin D,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C2/C(=C/C3=CC=C(O)C=C3)C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C2=CC(O)=CC(O)=C2)C=C1	5282.2	Semi standard non polar	33892256
Ampelopsin D,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C(C3=CC(O)=CC(O)=C3)C2C2=CC=C(O)C=C2)C=C1	5507.4	Semi standard non polar	33892256
Ampelopsin D,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(C2/C(=C/C3=CC=C(O)C=C3)C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C2C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	5464.4	Semi standard non polar	33892256
Ampelopsin D,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C2C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3/C(=C\C3=CC=C(O)C=C3)C2C2=CC=C(O)C=C2)=C1	5467.5	Semi standard non polar	33892256
Ampelopsin D,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(O[Si](C)(C)C(C)(C)C)=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3/C(=C\C3=CC=C(O)C=C3)C2C2=CC=C(O)C=C2)=C1	5436.4	Semi standard non polar	33892256
Ampelopsin D,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C2/C(=C/C3=CC=C(O)C=C3)C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	5427.8	Semi standard non polar	33892256
Ampelopsin D,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C(C2/C(=C/C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3C2C2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	5451.9	Semi standard non polar	33892256
Ampelopsin D,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C2C2=CC=C(O)C=C2)C=C1	5487.6	Semi standard non polar	33892256
Ampelopsin D,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C3C(C3=CC(O)=CC(O)=C3)C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1	5511.4	Semi standard non polar	33892256
Ampelopsin D,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C2C2=CC=C(O)C=C2)C=C1	5451.5	Semi standard non polar	33892256
Ampelopsin D,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3C(C3=CC(O)=CC(O)=C3)C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1	5478.6	Semi standard non polar	33892256
Ampelopsin D,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O)=CC(O)=C3C(C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3)C2C2=CC=C(O)C=C2)C=C1	5481.3	Semi standard non polar	33892256
Ampelopsin D,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C2\C3=CC(O)=CC(O)=C3C(C3=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C3)C2C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=C1	5478.4	Semi standard non polar	33892256
Ampelopsin D,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C2/C(=C/C3=CC=C(O)C=C3)C3=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C3C2C2=CC(O)=CC(O)=C2)C=C1	5479.9	Semi standard non polar	33892256
Ampelopsin D,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(C2C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3/C(=C\C3=CC=C(O)C=C3)C2C2=CC=C(O)C=C2)=C1	5464.1	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 - Ampelopsin D GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-0109700000-7539fc3f07c972d57f84	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ampelopsin D GC-MS (3 TMS) - 70eV, Positive	splash10-0a4i-1000059000-c952f30f264d56d5087e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ampelopsin D GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ampelopsin D 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin D 10V, Positive-QTOF	splash10-0a4i-0102900000-9af9b3b7f04b50729753	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin D 20V, Positive-QTOF	splash10-0a6s-0418900000-879227e0a0e6c19042fe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin D 40V, Positive-QTOF	splash10-0570-0116900000-3b4dd759bfa3ed4fb4d1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin D 10V, Negative-QTOF	splash10-0udi-0000900000-70a8554afb14fc362c14	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin D 20V, Negative-QTOF	splash10-0udi-0000900000-3a900bacbd40a7c775d3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin D 40V, Negative-QTOF	splash10-0a6r-0104900000-e44f76836e46b5e5eb8e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin D 10V, Positive-QTOF	splash10-0a4i-0001900000-b2735b581da283fe3706	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin D 20V, Positive-QTOF	splash10-0a4i-0008900000-55b0d3399963f5dbee33	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin D 40V, Positive-QTOF	splash10-014i-1019200000-54456dd2a36b337bf710	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin D 10V, Negative-QTOF	splash10-0udi-0000900000-f06521fa4057fc1d6ca8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin D 20V, Negative-QTOF	splash10-0udi-0000900000-c77a402dcdfd58c82bd4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ampelopsin D 40V, Negative-QTOF	splash10-000b-0009400000-318d42cb2f385837a349	2021-09-25	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

FDB020730

KNApSAcK ID

C00015739

Chemspider ID

35015043

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752975

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1887481

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 Ampelopsin D (HMDB0040894)

MOL for HMDB0040894 (Ampelopsin D)

3D MOL for HMDB0040894 (Ampelopsin D)

3D SDF for HMDB0040894 (Ampelopsin D)

3D-SDF for HMDB0040894 (Ampelopsin D)

PDB for HMDB0040894 (Ampelopsin D)

3D PDB for HMDB0040894 (Ampelopsin D)

SMILES for HMDB0040894 (Ampelopsin D)

INCHI for HMDB0040894 (Ampelopsin D)

Structure for HMDB0040894 (Ampelopsin D)

3D Structure for HMDB0040894 (Ampelopsin D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra