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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:40:18 UTC

Update Date

2022-03-07 02:56:08 UTC

HMDB ID

HMDB0039273

Secondary Accession Numbers

HMDB39273

Metabolite Identification

Common Name

Pinostilbenoside

Description

Pinostilbenoside belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Pinostilbenoside has been detected, but not quantified in, fruits and herbs and spices. This could make pinostilbenoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pinostilbenoside.

Structure

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


  Mrv0541 05061310582D          

 29 31  0  0  0  0            999 V2000
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  3  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27  1  1  0  0  0  0
 27 16  1  0  0  0  0
 28 15  1  0  0  0  0
 28 21  1  0  0  0  0
 29 17  1  0  0  0  0
 29 21  1  0  0  0  0
M  END

HMDB0039273
     RDKit          3D
Pinostilbenoside
 53 55  0  0  0  0  0  0  0  0999 V2000
    8.4235   -0.2007    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7100    0.9940    1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4648    0.8626    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    1.9972    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    1.8794   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    3.0021   -0.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.6081   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152   -0.5370   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -1.8745   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578   -2.3045   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579   -1.5907   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -1.9359   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -1.3816   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -0.4549    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260    0.0953    0.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -0.1224    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777   -0.6434    1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135   -0.7046    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9254   -0.1181    2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3137   -0.1600    1.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6916   -0.1025   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0705    0.1171   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610    1.2266   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255    2.2295    0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910    1.1966   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    2.2204    0.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.0875    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -0.6611    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496   -0.3469    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6411   -0.7614    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154   -0.8534    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3309   -0.0227    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108    2.9546    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.9078   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    0.5639   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512   -2.6220   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -3.3845   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -2.6681   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221   -1.7203   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092   -0.8598   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132   -1.7893    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7077   -0.7326    2.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379    0.9279    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -1.0836    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5354   -0.8094   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5930   -0.5174   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010    1.4756   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771    2.8617   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656    1.3810   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    2.5164    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.6494    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -0.3662    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129   -1.2500    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
  8 29  2  0
 29  3  1  0
 28 11  1  0
 25 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
M  END


  Mrv0541 05061310582D          

 29 31  0  0  0  0            999 V2000
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 12  2  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  3  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 23 14  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27  1  1  0  0  0  0
 27 16  1  0  0  0  0
 28 15  1  0  0  0  0
 28 21  1  0  0  0  0
 29 17  1  0  0  0  0
 29 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039273

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O8/c1-27-16-9-13(8-14(23)10-16)3-2-12-4-6-15(7-5-12)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2-

> <INCHI_KEY>
IIISUZGWBIPYEJ-IHWYPQMZSA-N

> <FORMULA>
C21H24O8

> <MOLECULAR_WEIGHT>
404.4105

> <EXACT_MASS>
404.147117744

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.25675329832955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(Z)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.2802168489999994

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200738216162437

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.38383890811658

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
104.08219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[(Z)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039273
     RDKit          3D
Pinostilbenoside
 53 55  0  0  0  0  0  0  0  0999 V2000
    8.4235   -0.2007    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7100    0.9940    1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4648    0.8626    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    1.9972    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    1.8794   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    3.0021   -0.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.6081   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152   -0.5370   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -1.8745   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578   -2.3045   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579   -1.5907   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -1.9359   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -1.3816   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -0.4549    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260    0.0953    0.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -0.1224    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777   -0.6434    1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135   -0.7046    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9254   -0.1181    2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3137   -0.1600    1.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6916   -0.1025   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0705    0.1171   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610    1.2266   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255    2.2295    0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910    1.1966   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    2.2204    0.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.0875    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -0.6611    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496   -0.3469    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6411   -0.7614    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154   -0.8534    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3309   -0.0227    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108    2.9546    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.9078   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    0.5639   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512   -2.6220   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -3.3845   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -2.6681   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221   -1.7203   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092   -0.8598   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132   -1.7893    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7077   -0.7326    2.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379    0.9279    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -1.0836    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5354   -0.8094   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5930   -0.5174   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010    1.4756   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771    2.8617   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656    1.3810   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    2.5164    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.6494    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -0.3662    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129   -1.2500    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
  8 29  2  0
 29  3  1  0
 28 11  1  0
 25 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  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      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1   27                                                            
CONECT    2    3   12                                                       
CONECT    3    2   13                                                       
CONECT    4    6   12                                                       
CONECT    5    7   12                                                       
CONECT    6    4   15                                                       
CONECT    7    5   15                                                       
CONECT    8   13   14                                                       
CONECT    9   13   16                                                       
CONECT   10   14   16                                                       
CONECT   11   17   22                                                       
CONECT   12    2    4    5                                                  
CONECT   13    3    8    9                                                  
CONECT   14    8   10   23                                                  
CONECT   15    6    7   28                                                  
CONECT   16    9   10   27                                                  
CONECT   17   11   18   29                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   28   29                                                  
CONECT   22   11                                                            
CONECT   23   14                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27    1   16                                                       
CONECT   28   15   21                                                       
CONECT   29   17   21                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0039273
HETATM    1  C1  UNL     1       8.423  -0.201   1.308  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.710   0.994   1.050  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.465   0.863   0.419  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.710   1.997   0.136  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.495   1.879  -0.481  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.748   3.002  -0.761  1.00  0.00           O  
HETATM    7  C5  UNL     1       4.015   0.608  -0.825  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.715  -0.537  -0.567  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.244  -1.875  -0.817  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.058  -2.304  -0.797  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.858  -1.591  -0.494  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.663  -1.936  -1.141  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.546  -1.382  -0.787  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.637  -0.455   0.227  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.826   0.095   0.579  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.105  -0.122   0.055  1.00  0.00           C  
HETATM   17  O4  UNL     1      -3.878  -0.643   1.065  1.00  0.00           O  
HETATM   18  C14 UNL     1      -5.213  -0.705   0.837  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.925  -0.118   2.059  1.00  0.00           C  
HETATM   20  O5  UNL     1      -7.314  -0.160   1.870  1.00  0.00           O  
HETATM   21  C16 UNL     1      -5.692  -0.102  -0.436  1.00  0.00           C  
HETATM   22  O6  UNL     1      -7.070   0.117  -0.317  1.00  0.00           O  
HETATM   23  C17 UNL     1      -5.061   1.227  -0.753  1.00  0.00           C  
HETATM   24  O7  UNL     1      -5.626   2.230   0.036  1.00  0.00           O  
HETATM   25  C18 UNL     1      -3.591   1.197  -0.478  1.00  0.00           C  
HETATM   26  O8  UNL     1      -3.184   2.220   0.386  1.00  0.00           O  
HETATM   27  C19 UNL     1       0.525  -0.088   0.893  1.00  0.00           C  
HETATM   28  C20 UNL     1       1.703  -0.661   0.512  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.950  -0.347   0.063  1.00  0.00           C  
HETATM   30  H1  UNL     1       8.641  -0.761   0.373  1.00  0.00           H  
HETATM   31  H2  UNL     1       7.715  -0.853   1.891  1.00  0.00           H  
HETATM   32  H3  UNL     1       9.331  -0.023   1.911  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.111   2.955   0.415  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.858   2.908  -1.213  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.072   0.564  -1.359  1.00  0.00           H  
HETATM   36  H7  UNL     1       5.051  -2.622  -1.059  1.00  0.00           H  
HETATM   37  H8  UNL     1       2.902  -3.385  -1.045  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.739  -2.668  -1.940  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.422  -1.720  -1.358  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.109  -0.860  -0.769  1.00  0.00           H  
HETATM   41  H12 UNL     1      -5.513  -1.789   0.830  1.00  0.00           H  
HETATM   42  H13 UNL     1      -5.708  -0.733   2.944  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.638   0.928   2.137  1.00  0.00           H  
HETATM   44  H15 UNL     1      -7.615  -1.084   2.082  1.00  0.00           H  
HETATM   45  H16 UNL     1      -5.535  -0.809  -1.268  1.00  0.00           H  
HETATM   46  H17 UNL     1      -7.593  -0.517  -0.862  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.301   1.476  -1.814  1.00  0.00           H  
HETATM   48  H19 UNL     1      -6.177   2.862  -0.502  1.00  0.00           H  
HETATM   49  H20 UNL     1      -3.066   1.381  -1.438  1.00  0.00           H  
HETATM   50  H21 UNL     1      -3.906   2.516   0.963  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.472   0.649   1.704  1.00  0.00           H  
HETATM   52  H23 UNL     1       2.565  -0.366   1.118  1.00  0.00           H  
HETATM   53  H24 UNL     1       6.513  -1.250   0.270  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   33
CONECT    5    6    7    7
CONECT    6   34
CONECT    7    8   35
CONECT    8    9   29   29
CONECT    9   10   10   36
CONECT   10   11   37
CONECT   11   12   12   28
CONECT   12   13   38
CONECT   13   14   14   39
CONECT   14   15   27
CONECT   15   16
CONECT   16   17   25   40
CONECT   17   18
CONECT   18   19   21   41
CONECT   19   20   42   43
CONECT   20   44
CONECT   21   22   23   45
CONECT   22   46
CONECT   23   24   25   47
CONECT   24   48
CONECT   25   26   49
CONECT   26   50
CONECT   27   28   28   51
CONECT   28   52
CONECT   29   53
END

HMDB0039273
     RDKit          3D
Pinostilbenoside
 53 55  0  0  0  0  0  0  0  0999 V2000
    8.4235   -0.2007    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7100    0.9940    1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4648    0.8626    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    1.9972    0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947    1.8794   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    3.0021   -0.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.6081   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152   -0.5370   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442   -1.8745   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578   -2.3045   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579   -1.5907   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626   -1.9359   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -1.3816   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375   -0.4549    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260    0.0953    0.5795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -0.1224    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8777   -0.6434    1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135   -0.7046    0.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9254   -0.1181    2.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3137   -0.1600    1.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6916   -0.1025   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0705    0.1171   -0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0610    1.2266   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6255    2.2295    0.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910    1.1966   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    2.2204    0.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -0.0875    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -0.6611    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496   -0.3469    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6411   -0.7614    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154   -0.8534    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3309   -0.0227    1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108    2.9546    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    2.9078   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    0.5639   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512   -2.6220   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -3.3845   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -2.6681   -1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221   -1.7203   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092   -0.8598   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5132   -1.7893    0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7077   -0.7326    2.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379    0.9279    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6148   -1.0836    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5354   -0.8094   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5930   -0.5174   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010    1.4756   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771    2.8617   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656    1.3810   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    2.5164    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.6494    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5651   -0.3662    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5129   -1.2500    0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 27  1  0
 27 28  2  0
  8 29  2  0
 29  3  1  0
 28 11  1  0
 25 16  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 16 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
 29 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₈

Average Molecular Weight

404.4105

Monoisotopic Molecular Weight

404.147117744

IUPAC Name

2-{4-[(Z)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{4-[(Z)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

58762-96-2

SMILES

COC1=CC(\C=C/C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)=CC(O)=C1

InChI Identifier

InChI=1S/C21H24O8/c1-27-16-9-13(8-14(23)10-16)3-2-12-4-6-15(7-5-12)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2-

InChI Key

IIISUZGWBIPYEJ-IHWYPQMZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Polyol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039273)
Cytoplasm (HMDB: HMDB0039273)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039273)

Source

Exogenous

Food

Food (HMDB: HMDB0039273)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039273)

Not Available

Nutrient (HMDB: HMDB0039273)

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	439 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	0.52 g/L	ALOGPS
logP	1.17	ALOGPS
logP	1.28	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.38	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	128.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	104.08 m³·mol⁻¹	ChemAxon
Polarizability	41.26 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	202.693	30932474
DeepCCS	[M-H]-	200.335	30932474
DeepCCS	[M-2H]-	234.157	30932474
DeepCCS	[M+Na]+	209.386	30932474
AllCCS	[M+H]+	198.9	32859911
AllCCS	[M+H-H2O]+	196.3	32859911
AllCCS	[M+NH4]+	201.4	32859911
AllCCS	[M+Na]+	202.1	32859911
AllCCS	[M-H]-	194.2	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	195.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pinostilbenoside	COC1=CC(\C=C/C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)=CC(O)=C1	5487.0	Standard polar	33892256
Pinostilbenoside	COC1=CC(\C=C/C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)=CC(O)=C1	3824.1	Standard non polar	33892256
Pinostilbenoside	COC1=CC(\C=C/C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)=CC(O)=C1	3979.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pinostilbenoside,1TMS,isomer #1	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C2)=C1	3835.2	Semi standard non polar	33892256
Pinostilbenoside,1TMS,isomer #2	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2)=C1	3778.4	Semi standard non polar	33892256
Pinostilbenoside,1TMS,isomer #3	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2)=C1	3770.1	Semi standard non polar	33892256
Pinostilbenoside,1TMS,isomer #4	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2)=C1	3797.1	Semi standard non polar	33892256
Pinostilbenoside,1TMS,isomer #5	COC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	3833.7	Semi standard non polar	33892256
Pinostilbenoside,2TMS,isomer #1	COC1=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	3791.0	Semi standard non polar	33892256
Pinostilbenoside,2TMS,isomer #10	COC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	3751.5	Semi standard non polar	33892256
Pinostilbenoside,2TMS,isomer #2	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C2)=C1	3790.9	Semi standard non polar	33892256
Pinostilbenoside,2TMS,isomer #3	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C2)=C1	3779.4	Semi standard non polar	33892256
Pinostilbenoside,2TMS,isomer #4	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C2)=C1	3792.5	Semi standard non polar	33892256
Pinostilbenoside,2TMS,isomer #5	COC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	3755.9	Semi standard non polar	33892256
Pinostilbenoside,2TMS,isomer #6	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2)=C1	3732.1	Semi standard non polar	33892256
Pinostilbenoside,2TMS,isomer #7	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2)=C1	3744.2	Semi standard non polar	33892256
Pinostilbenoside,2TMS,isomer #8	COC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	3762.7	Semi standard non polar	33892256
Pinostilbenoside,2TMS,isomer #9	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=C1	3752.3	Semi standard non polar	33892256
Pinostilbenoside,3TMS,isomer #1	COC1=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	3733.4	Semi standard non polar	33892256
Pinostilbenoside,3TMS,isomer #10	COC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	3709.3	Semi standard non polar	33892256
Pinostilbenoside,3TMS,isomer #2	COC1=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	3732.4	Semi standard non polar	33892256
Pinostilbenoside,3TMS,isomer #3	COC1=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	3729.7	Semi standard non polar	33892256
Pinostilbenoside,3TMS,isomer #4	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2)=C1	3740.8	Semi standard non polar	33892256
Pinostilbenoside,3TMS,isomer #5	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2)=C1	3765.4	Semi standard non polar	33892256
Pinostilbenoside,3TMS,isomer #6	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=C1	3738.0	Semi standard non polar	33892256
Pinostilbenoside,3TMS,isomer #7	COC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	3703.0	Semi standard non polar	33892256
Pinostilbenoside,3TMS,isomer #8	COC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	3713.6	Semi standard non polar	33892256
Pinostilbenoside,3TMS,isomer #9	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=C1	3717.1	Semi standard non polar	33892256
Pinostilbenoside,4TMS,isomer #1	COC1=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C=C2)=CC(O[Si](C)(C)C)=C1	3703.5	Semi standard non polar	33892256
Pinostilbenoside,4TMS,isomer #2	COC1=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	3710.8	Semi standard non polar	33892256
Pinostilbenoside,4TMS,isomer #3	COC1=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	3691.2	Semi standard non polar	33892256
Pinostilbenoside,4TMS,isomer #4	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=C1	3729.8	Semi standard non polar	33892256
Pinostilbenoside,4TMS,isomer #5	COC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	3651.5	Semi standard non polar	33892256
Pinostilbenoside,5TMS,isomer #1	COC1=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)C=C2)=CC(O[Si](C)(C)C)=C1	3698.1	Semi standard non polar	33892256
Pinostilbenoside,1TBDMS,isomer #1	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C2)=C1	4085.5	Semi standard non polar	33892256
Pinostilbenoside,1TBDMS,isomer #2	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2)=C1	4061.8	Semi standard non polar	33892256
Pinostilbenoside,1TBDMS,isomer #3	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)=C1	4049.3	Semi standard non polar	33892256
Pinostilbenoside,1TBDMS,isomer #4	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4078.3	Semi standard non polar	33892256
Pinostilbenoside,1TBDMS,isomer #5	COC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4116.7	Semi standard non polar	33892256
Pinostilbenoside,2TBDMS,isomer #1	COC1=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4303.9	Semi standard non polar	33892256
Pinostilbenoside,2TBDMS,isomer #10	COC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4303.0	Semi standard non polar	33892256
Pinostilbenoside,2TBDMS,isomer #2	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2)=C1	4257.1	Semi standard non polar	33892256
Pinostilbenoside,2TBDMS,isomer #3	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)=C1	4269.7	Semi standard non polar	33892256
Pinostilbenoside,2TBDMS,isomer #4	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4267.1	Semi standard non polar	33892256
Pinostilbenoside,2TBDMS,isomer #5	COC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4313.5	Semi standard non polar	33892256
Pinostilbenoside,2TBDMS,isomer #6	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)=C1	4240.2	Semi standard non polar	33892256
Pinostilbenoside,2TBDMS,isomer #7	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4255.7	Semi standard non polar	33892256
Pinostilbenoside,2TBDMS,isomer #8	COC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4305.1	Semi standard non polar	33892256
Pinostilbenoside,2TBDMS,isomer #9	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4252.7	Semi standard non polar	33892256
Pinostilbenoside,3TBDMS,isomer #1	COC1=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4496.8	Semi standard non polar	33892256
Pinostilbenoside,3TBDMS,isomer #10	COC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4494.7	Semi standard non polar	33892256
Pinostilbenoside,3TBDMS,isomer #2	COC1=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4488.3	Semi standard non polar	33892256
Pinostilbenoside,3TBDMS,isomer #3	COC1=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4490.1	Semi standard non polar	33892256
Pinostilbenoside,3TBDMS,isomer #4	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)=C1	4434.1	Semi standard non polar	33892256
Pinostilbenoside,3TBDMS,isomer #5	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4442.6	Semi standard non polar	33892256
Pinostilbenoside,3TBDMS,isomer #6	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4437.7	Semi standard non polar	33892256
Pinostilbenoside,3TBDMS,isomer #7	COC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4475.6	Semi standard non polar	33892256
Pinostilbenoside,3TBDMS,isomer #8	COC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4485.9	Semi standard non polar	33892256
Pinostilbenoside,3TBDMS,isomer #9	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4429.2	Semi standard non polar	33892256
Pinostilbenoside,4TBDMS,isomer #1	COC1=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4621.6	Semi standard non polar	33892256
Pinostilbenoside,4TBDMS,isomer #2	COC1=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4663.5	Semi standard non polar	33892256
Pinostilbenoside,4TBDMS,isomer #3	COC1=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4631.6	Semi standard non polar	33892256
Pinostilbenoside,4TBDMS,isomer #4	COC1=CC(O)=CC(/C=C\C2=CC=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2)=C1	4619.9	Semi standard non polar	33892256
Pinostilbenoside,4TBDMS,isomer #5	COC1=CC(/C=C\C2=CC=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1	4616.1	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 - Pinostilbenoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-059i-9328000000-80cbbca5175cf3cdca86	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinostilbenoside GC-MS (4 TMS) - 70eV, Positive	splash10-004i-1142019000-5b1673f1bc1d61484ce7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pinostilbenoside 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 - Pinostilbenoside 10V, Positive-QTOF	splash10-052f-0192300000-16fede43213b6640fa80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinostilbenoside 20V, Positive-QTOF	splash10-002f-0290000000-fd75bf2f048b0a2c346a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinostilbenoside 40V, Positive-QTOF	splash10-004l-2590000000-16f1f4284c6c563508e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinostilbenoside 10V, Negative-QTOF	splash10-0udl-2282900000-efa17c05cb0e17b2d9be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinostilbenoside 20V, Negative-QTOF	splash10-0006-1291000000-74e177ae4f8558b72f79	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinostilbenoside 40V, Negative-QTOF	splash10-004l-2190000000-7a90520604bc9052c156	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinostilbenoside 10V, Negative-QTOF	splash10-004l-0090100000-36687e0dd53b00d24dfd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinostilbenoside 20V, Negative-QTOF	splash10-0ug3-4394400000-370a006360ab72e2342b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinostilbenoside 40V, Negative-QTOF	splash10-004i-1090000000-2f923ea72744bcfbfa65	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinostilbenoside 10V, Positive-QTOF	splash10-0006-0190000000-cdad2455a12b373bf9aa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinostilbenoside 20V, Positive-QTOF	splash10-0006-0391000000-9347b2396b9ebfde86ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pinostilbenoside 40V, Positive-QTOF	splash10-052f-2191000000-185cff538373b6182b7e	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018818

KNApSAcK ID

C00057459

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752597

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1875711

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 Pinostilbenoside (HMDB0039273)

MOL for HMDB0039273 (Pinostilbenoside)

3D MOL for HMDB0039273 (Pinostilbenoside)

3D SDF for HMDB0039273 (Pinostilbenoside)

3D-SDF for HMDB0039273 (Pinostilbenoside)

PDB for HMDB0039273 (Pinostilbenoside)

3D PDB for HMDB0039273 (Pinostilbenoside)

SMILES for HMDB0039273 (Pinostilbenoside)

INCHI for HMDB0039273 (Pinostilbenoside)

Structure for HMDB0039273 (Pinostilbenoside)

3D Structure for HMDB0039273 (Pinostilbenoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra