Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:37:39 UTC

Update Date

2022-03-07 02:52:36 UTC

HMDB ID

HMDB0030564

Secondary Accession Numbers

HMDB30564

Metabolite Identification

Common Name

trans-Piceid

Description

trans-Piceid, also known as polydatin or piceid, 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. Thus, trans-piceid is considered to be an aromatic polyketide. trans-Piceid is found, on average, in the highest concentration within a few different foods, such as grape wine, white wine, and berry wine and in a lower concentration in peanuts (Arachis hypogaea), chocolate, and common grapes (Vitis vinifera). trans-Piceid has also been detected, but not quantified in, several different foods, such as lingonberries (Vaccinium vitis-idaea), garden tomatoes (Solanum lycopersicum), alcoholic beverages, red grape juice, and strawberries (Fragaria X ananassa). This could make trans-piceid a potential biomarker for the consumption of these foods. trans-Piceid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on trans-Piceid.

Structure

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


  Mrv1652309272007302D          

 28 30  0  0  0  0            999 V2000
 9998.233410000.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.092110000.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.805710000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.664410002.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6623 9998.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8044 9998.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0900 9997.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.804410001.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.375510000.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3755 9999.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.804410000.8252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.089910000.4127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.0899 9999.5876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.8044 9999.1752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.5189 9999.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.518910000.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.662110000.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.947710000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9477 9999.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6621 9999.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3766 9999.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.376610000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.949510001.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.235110002.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.520610001.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.520510000.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.235010000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.949610000.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  6  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  1  6  0  0  0
 14  6  1  6  0  0  0
 13 10  1  1  0  0  0
 12  9  1  6  0  0  0
 11  8  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
  3 26  1  0  0  0  0
 23  4  1  0  0  0  0
  1 18  1  0  0  0  0
 22  2  1  0  0  0  0
 20  5  1  0  0  0  0
M  END

HMDB0030564
     RDKit          3D
trans-Piceid
 50 52  0  0  0  0  0  0  0  0999 V2000
   -6.3346   -0.0022    3.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671    0.0528    2.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -0.2812    1.4979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1914   -0.1903    1.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -0.3524    0.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3573   -0.3021    0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    0.5802   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    1.5543   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    2.4481   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    3.4225   -2.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    2.3137   -1.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764    1.3437   -1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    1.2968   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056    0.4552   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401    0.3678    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    1.2269   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4679    1.1571   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0339    0.2113    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4308    0.1429    0.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1990   -0.6554    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321   -0.5725    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    0.5014   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316   -1.7127   -0.4392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9434   -1.6618   -1.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5661   -2.0459   -0.1769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7456   -3.4266   -0.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352   -1.7354    1.2593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2943   -1.9294    1.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7543    0.4713    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424    1.0718    3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196   -0.6680    3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764    0.3868    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392    0.4209   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836    1.6971   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476    3.1822   -3.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    3.0096   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    2.0151   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -0.2740    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933    1.9946   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1173    1.8423   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9929   -0.4339   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6453   -1.3958    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579   -1.2602    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -0.2652    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -2.5199   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -2.5563   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562   -1.4831   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075   -3.6514   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212   -2.3344    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643   -1.4565    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  7  1  0
 21 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  6
  5 33  1  6
  8 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  1
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  1
 28 50  1  0
M  END


  Mrv1652309272007302D          

 28 30  0  0  0  0            999 V2000
 9998.233410000.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.092110000.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.805710000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.664410002.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6623 9998.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8044 9998.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0900 9997.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.804410001.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.375510000.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3755 9999.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.804410000.8252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.089910000.4127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.0899 9999.5876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.8044 9999.1752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.5189 9999.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.518910000.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.662110000.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.947710000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9477 9999.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6621 9999.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3766 9999.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.376610000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.949510001.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.235110002.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.520610001.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.520510000.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.235010000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.949610000.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  6  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  1  6  0  0  0
 14  6  1  6  0  0  0
 13 10  1  1  0  0  0
 12  9  1  6  0  0  0
 11  8  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
  3 26  1  0  0  0  0
 23  4  1  0  0  0  0
  1 18  1  0  0  0  0
 22  2  1  0  0  0  0
 20  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030564

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1

> <INCHI_KEY>
HSTZMXCBWJGKHG-CUYWLFDKSA-N

> <FORMULA>
C20H22O8

> <MOLECULAR_WEIGHT>
390.388

> <EXACT_MASS>
390.131467668

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.19156614682632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
1.134322793

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.220864385265285

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.602215116349766

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
99.59989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piceid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030564
     RDKit          3D
trans-Piceid
 50 52  0  0  0  0  0  0  0  0999 V2000
   -6.3346   -0.0022    3.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671    0.0528    2.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -0.2812    1.4979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1914   -0.1903    1.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -0.3524    0.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3573   -0.3021    0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    0.5802   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    1.5543   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    2.4481   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    3.4225   -2.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    2.3137   -1.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764    1.3437   -1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    1.2968   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056    0.4552   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401    0.3678    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    1.2269   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4679    1.1571   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0339    0.2113    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4308    0.1429    0.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1990   -0.6554    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321   -0.5725    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    0.5014   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316   -1.7127   -0.4392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9434   -1.6618   -1.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5661   -2.0459   -0.1769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7456   -3.4266   -0.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352   -1.7354    1.2593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2943   -1.9294    1.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7543    0.4713    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424    1.0718    3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196   -0.6680    3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764    0.3868    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392    0.4209   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836    1.6971   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476    3.1822   -3.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    3.0096   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    2.0151   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -0.2740    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933    1.9946   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1173    1.8423   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9929   -0.4339   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6453   -1.3958    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579   -1.2602    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -0.2652    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -2.5199   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -2.5563   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562   -1.4831   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075   -3.6514   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212   -2.3344    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643   -1.4565    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  7  1  0
 21 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  6
  5 33  1  6
  8 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  1
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  1
 28 50  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8663.3698668.207   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8668.7058668.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8670.0378667.437   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8675.3748670.517   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8666.0368663.588   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8660.7028663.588   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8659.3688662.816   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8660.7028669.747   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8658.0348668.207   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8658.0348665.129   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8660.7028668.207   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8659.3688667.437   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8659.3688665.897   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8660.7028665.127   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    8662.0358665.897   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8662.0358667.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8666.0368668.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8664.7028667.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8664.7028665.897   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8666.0368665.127   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8667.3708665.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8667.3708667.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8674.0398669.747   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8672.7068670.517   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8671.3728669.746   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8671.3728668.207   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8672.7058667.437   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8674.0398668.207   0.000  0.00  0.00           C+0
CONECT    1   16   18                                                       
CONECT    2    3   22                                                       
CONECT    3    2   26                                                       
CONECT    4   23                                                            
CONECT    5   20                                                            
CONECT    6    7   14                                                       
CONECT    7    6                                                            
CONECT    8   11                                                            
CONECT    9   12                                                            
CONECT   10   13                                                            
CONECT   11   12   16    8                                                  
CONECT   12   11   13    9                                                  
CONECT   13   12   14   10                                                  
CONECT   14   13   15    6                                                  
CONECT   15   14   16                                                       
CONECT   16   11   15    1                                                  
CONECT   17   18   22                                                       
CONECT   18   17   19    1                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21    5                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17    2                                                  
CONECT   23   24   28    4                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27    3                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0030564
HETATM    1  O1  UNL     1      -6.335  -0.002   3.133  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.967   0.053   2.924  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.581  -0.281   1.498  1.00  0.00           C  
HETATM    4  O2  UNL     1      -3.191  -0.190   1.422  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.741  -0.352   0.107  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.357  -0.302   0.152  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.555   0.580  -0.530  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.028   1.554  -1.367  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.200   2.448  -2.056  1.00  0.00           C  
HETATM   10  O4  UNL     1      -0.716   3.422  -2.897  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.153   2.314  -1.861  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.676   1.344  -1.024  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.141   1.297  -0.893  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.806   0.455  -0.154  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.240   0.368   0.008  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.077   1.227  -0.652  1.00  0.00           C  
HETATM   17  C13 UNL     1       7.468   1.157  -0.507  1.00  0.00           C  
HETATM   18  C14 UNL     1       8.034   0.211   0.312  1.00  0.00           C  
HETATM   19  O5  UNL     1       9.431   0.143   0.456  1.00  0.00           O  
HETATM   20  C15 UNL     1       7.199  -0.655   0.979  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.832  -0.572   0.825  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.843   0.501  -0.377  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.132  -1.713  -0.439  1.00  0.00           C  
HETATM   24  O6  UNL     1      -2.943  -1.662  -1.820  1.00  0.00           O  
HETATM   25  C19 UNL     1      -4.566  -2.046  -0.177  1.00  0.00           C  
HETATM   26  O7  UNL     1      -4.746  -3.427  -0.358  1.00  0.00           O  
HETATM   27  C20 UNL     1      -4.935  -1.735   1.259  1.00  0.00           C  
HETATM   28  O8  UNL     1      -6.294  -1.929   1.466  1.00  0.00           O  
HETATM   29  H1  UNL     1      -6.754   0.471   2.351  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.542   1.072   3.129  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.420  -0.668   3.574  1.00  0.00           H  
HETATM   32  H4  UNL     1      -5.076   0.387   0.761  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.139   0.421  -0.559  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.084   1.697  -1.551  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.848   3.182  -3.869  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.790   3.010  -2.398  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.715   2.015  -1.453  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.202  -0.274   0.413  1.00  0.00           H  
HETATM   39  H11 UNL     1       5.693   1.995  -1.313  1.00  0.00           H  
HETATM   40  H12 UNL     1       8.117   1.842  -1.035  1.00  0.00           H  
HETATM   41  H13 UNL     1       9.993  -0.434  -0.155  1.00  0.00           H  
HETATM   42  H14 UNL     1       7.645  -1.396   1.621  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.158  -1.260   1.353  1.00  0.00           H  
HETATM   44  H16 UNL     1       1.215  -0.265   0.282  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.471  -2.520  -0.053  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.759  -2.556  -2.201  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.256  -1.483  -0.840  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.708  -3.651  -0.152  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.321  -2.334   1.952  1.00  0.00           H  
HETATM   50  H22 UNL     1      -6.764  -1.457   0.711  1.00  0.00           H  
CONECT    1    2   29
CONECT    2    3   30   31
CONECT    3    4   27   32
CONECT    4    5
CONECT    5    6   23   33
CONECT    6    7
CONECT    7    8    8   22
CONECT    8    9   34
CONECT    9   10   11   11
CONECT   10   35
CONECT   11   12   36
CONECT   12   13   22   22
CONECT   13   14   14   37
CONECT   14   15   38
CONECT   15   16   16   21
CONECT   16   17   39
CONECT   17   18   18   40
CONECT   18   19   20
CONECT   19   41
CONECT   20   21   21   42
CONECT   21   43
CONECT   22   44
CONECT   23   24   25   45
CONECT   24   46
CONECT   25   26   27   47
CONECT   26   48
CONECT   27   28   49
CONECT   28   50
END

HMDB0030564
     RDKit          3D
trans-Piceid
 50 52  0  0  0  0  0  0  0  0999 V2000
   -6.3346   -0.0022    3.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9671    0.0528    2.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -0.2812    1.4979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1914   -0.1903    1.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405   -0.3524    0.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3573   -0.3021    0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    0.5802   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    1.5543   -1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003    2.4481   -2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    3.4225   -2.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    2.3137   -1.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764    1.3437   -1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    1.2968   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056    0.4552   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401    0.3678    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    1.2269   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4679    1.1571   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0339    0.2113    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4308    0.1429    0.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1990   -0.6554    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321   -0.5725    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    0.5014   -0.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316   -1.7127   -0.4392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9434   -1.6618   -1.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5661   -2.0459   -0.1769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7456   -3.4266   -0.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9352   -1.7354    1.2593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2943   -1.9294    1.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7543    0.4713    2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5424    1.0718    3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196   -0.6680    3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764    0.3868    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1392    0.4209   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836    1.6971   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476    3.1822   -3.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    3.0096   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    2.0151   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -0.2740    0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933    1.9946   -1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1173    1.8423   -1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9929   -0.4339   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6453   -1.3958    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579   -1.2602    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -0.2652    0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -2.5199   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -2.5563   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2562   -1.4831   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7075   -3.6514   -0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3212   -2.3344    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643   -1.4565    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 12 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  3  1  0
 22  7  1  0
 21 15  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  6
  5 33  1  6
  8 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  1
 24 46  1  0
 25 47  1  6
 26 48  1  0
 27 49  1  1
 28 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4',5-Trihydroxystilbene-3-beta-D-glucoside	ChEBI
3,4,5-Trihydroxystilbene-3-beta-monoglucoside	ChEBI
Piceid	ChEBI
Polydatin	ChEBI
trans-Resveratrol 3-beta-D-glucoside	ChEBI
trans-Resveratrol 3-beta-glucoside	ChEBI
trans-Resveratrol 3-O-beta-D-glucoside	ChEBI
3,4',5-Trihydroxystilbene-3-b-D-glucoside	Generator
3,4',5-Trihydroxystilbene-3-β-D-glucoside	Generator
3,4,5-Trihydroxystilbene-3-b-monoglucoside	Generator
3,4,5-Trihydroxystilbene-3-β-monoglucoside	Generator
trans-Resveratrol 3-b-D-glucoside	Generator
trans-Resveratrol 3-β-D-glucoside	Generator
trans-Resveratrol 3-b-glucoside	Generator
trans-Resveratrol 3-β-glucoside	Generator
trans-Resveratrol 3-O-b-D-glucoside	Generator
trans-Resveratrol 3-O-β-D-glucoside	Generator
3,4'-5-Trihydroxystilbene-3-beta-D-glucopyranoside	HMDB
3,5,4'-Trihydroxystilbene 3-glucoside	HMDB
Resveratrol 3-beta-D-glucoside	HMDB
Resveratrol 3-beta-mono-D-glucoside	HMDB
Resveratrol 3-glucoside	HMDB
Resveratrol 3-O-glucoside	HMDB
Resveratrol 5-O-glucoside	HMDB
trans-Resveratrol 3-glucoside	HMDB
trans-Resveratrol 3-O-glucoside	HMDB
3,4,5-TSG	MeSH
Polydatin, (e)-isomer	MeSH
Resveratrol 3-O-beta-D-glucoside	MeSH
3-Hydroxy-5-(2-(4-hydroxyphenyl)ethenyl)phenyl-beta-D-glucoside	MeSH
5,4'-Dihydroxystilbene-3-O-beta-D-GLCP	MeSH
3-Hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl beta-D-glucopyranoside	PhytoBank
3-Hydroxy-5-[(1E)-2-(4-hydroxyphenyl)ethenyl]phenyl β-D-glucopyranoside	PhytoBank
(-)-trans-Resveratrol 13-O-beta-D-glucopyranoside	PhytoBank
(-)-trans-Resveratrol 13-O-β-D-glucopyranoside	PhytoBank
(E)-Piceid	PhytoBank
(E)-Polydatin	PhytoBank
(E)-Resveratrol 3-O-beta-D-glucopyranoside	PhytoBank
(E)-Resveratrol 3-O-β-D-glucopyranoside	PhytoBank
3-Hydroxy-5-(p-hydroxystyryl)phenyl beta-D-glucoside	PhytoBank
3-Hydroxy-5-(p-hydroxystyryl)phenyl β-D-glucoside	PhytoBank
3-O-Glucosyl-resveratrol	PhytoBank
Pieceid	PhytoBank
Polydotin peceid	PhytoBank
Resveratrol 3-O-β-D-glucoside	PhytoBank
Resveratrol 3-O-beta-glucopyranoside	PhytoBank
Resveratrol 3-O-β-glucopyranoside	PhytoBank
Resveratrol beta-D-glucoside	PhytoBank
Resveratrol β-D-glucoside	PhytoBank
Resveratrol beta-glucoside	PhytoBank
Resveratrol β-glucoside	PhytoBank
Resveratrol glucoside	PhytoBank
trans-Piceid	PhytoBank
trans-Polydatin	PhytoBank
trans-3,5,4'-Trihydroxystilbene 3-O-beta-glucopyranoside	PhytoBank
trans-3,5,4'-Trihydroxystilbene 3-O-β-glucopyranoside	PhytoBank
trans-3,5,4’-Trihydroxystilbene 3-O-β-glucopyranoside	PhytoBank
trans-3,5,4'-Trihydroxystilbene 3-O-beta-glucoside	PhytoBank
trans-3,5,4'-Trihydroxystilbene 3-O-β-glucoside	PhytoBank
trans-3,5,4’-Trihydroxystilbene 3-O-β-glucoside	PhytoBank
trans-3,5,4'-Trihydroxystilbene 3-O-glucoside	PhytoBank
trans-3,5,4’-Trihydroxystilbene 3-O-glucoside	PhytoBank
trans-3,5,4'-Trihydroxystilbene 3-glucoside	PhytoBank
trans-3,5,4’-Trihydroxystilbene 3-glucoside	PhytoBank
3,5,4'-Trihydroxystilbene 3-O-beta-glucopyranoside	PhytoBank
3,5,4'-Trihydroxystilbene 3-O-β-glucopyranoside	PhytoBank
3,5,4’-Trihydroxystilbene 3-O-β-glucopyranoside	PhytoBank
3,5,4'-Trihydroxystilbene 3-O-beta-glucoside	PhytoBank
3,5,4'-Trihydroxystilbene 3-O-β-glucoside	PhytoBank
3,5,4’-Trihydroxystilbene 3-O-β-glucoside	PhytoBank
3,5,4'-Trihydroxystilbene 3-O-glucoside	PhytoBank
3,5,4’-Trihydroxystilbene 3-O-glucoside	PhytoBank
3,5,4’-Trihydroxystilbene 3-glucoside	PhytoBank

Chemical Formula

C₂₀H₂₂O₈

Average Molecular Weight

390.388

Monoisotopic Molecular Weight

390.131467668

IUPAC Name

(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

piceid

CAS Registry Number

27208-80-6

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=CC(\C=C\C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1

InChI Key

HSTZMXCBWJGKHG-CUYWLFDKSA-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
Phenoxy compound
Styrene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

beta-D-glucoside (CHEBI:8198 )
monosaccharide derivative (CHEBI:8198 )
polyphenol (CHEBI:8198 )
stilbenoid (CHEBI:8198 )
Diphenyl ethers, biphenyls, dibenzyls and stilbenes (C10275 )
Stilbenes (C10275 )
Diphenyl ethers, biphenyls, dibenzyls and stilbenes (LMPK13090012 )

Ontology

Not Available

Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Cellular substructure

Extracellular (HMDB: HMDB0030564)
Cytoplasm (HMDB: HMDB0030564)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030564)

Source

Endogenous

Endogenous (HMDB: HMDB0030564)

Plant

Exogenous

Food

Food (HMDB: HMDB0030564)

Beverage

Fermented beverage

Alcoholic beverage

Red wine (HMDB: HMDB0030564)
Alcoholic beverages (FooDB: FOOD00854)

Red grape juice (FooDB: FOOD00927)
White grape juice (FooDB: FOOD00928)

Nut

Almond (FooDB: FOOD00148)
Peanut (FooDB: FOOD00016)
Pistachio (FooDB: FOOD00140)

Fruit

Pome

Apple (FooDB: FOOD00105)

Berry

Grapes (HMDB: HMDB0030564)
Fruits (FooDB: FOOD00871)

Cocoa and cocoa product

Cocoa product

Chocolate (FooDB: FOOD00687)
Cocoa liquor (FooDB: FOOD00686)

Pulse

Lentil

Lentils (FooDB: FOOD00098)

Vegetable

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Cereal and cereal product

Cereal

Sorghum (FooDB: FOOD00177)

Tea

Green tea (FooDB: FOOD00908)

Process

Not Available

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	130 - 140 °C	Not Available
Boiling Point	707.70 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1616 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	0.412 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.77 g/L	ALOGPS
logP	0.65	ALOGPS
logP	1.13	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.6 m³·mol⁻¹	ChemAxon
Polarizability	40.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	190.844	30932474
DeepCCS	[M-H]-	188.448	30932474
DeepCCS	[M-2H]-	221.878	30932474
DeepCCS	[M+Na]+	196.958	30932474
AllCCS	[M+H]+	194.1	32859911
AllCCS	[M+H-H2O]+	191.4	32859911
AllCCS	[M+NH4]+	196.6	32859911
AllCCS	[M+Na]+	197.4	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	190.0	32859911
AllCCS	[M+HCOO]-	190.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
trans-Piceid	OC[C@H]1O[C@@H](OC2=CC(O)=CC(\C=C\C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	5833.6	Standard polar	33892256
trans-Piceid	OC[C@H]1O[C@@H](OC2=CC(O)=CC(\C=C\C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4077.8	Standard non polar	33892256
trans-Piceid	OC[C@H]1O[C@@H](OC2=CC(O)=CC(\C=C\C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4057.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
trans-Piceid,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3791.9	Semi standard non polar	33892256
trans-Piceid,1TMS,isomer #2	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1	3785.3	Semi standard non polar	33892256
trans-Piceid,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1	3786.2	Semi standard non polar	33892256
trans-Piceid,1TMS,isomer #4	C[Si](C)(C)O[C@H]1[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	3769.6	Semi standard non polar	33892256
trans-Piceid,1TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)O[C@H](CO)[C@H]1O	3769.3	Semi standard non polar	33892256
trans-Piceid,1TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)[C@H](O)[C@H]1O	3782.6	Semi standard non polar	33892256
trans-Piceid,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3717.8	Semi standard non polar	33892256
trans-Piceid,2TMS,isomer #10	C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=C2)C=C1	3713.2	Semi standard non polar	33892256
trans-Piceid,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=C2)C=C1	3685.2	Semi standard non polar	33892256
trans-Piceid,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=C2)C=C1	3718.3	Semi standard non polar	33892256
trans-Piceid,2TMS,isomer #13	C[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)O[C@@H]1CO	3733.6	Semi standard non polar	33892256
trans-Piceid,2TMS,isomer #14	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)O[C@H](CO)[C@H]1O	3737.8	Semi standard non polar	33892256
trans-Piceid,2TMS,isomer #15	C[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)[C@H](O)[C@H]1O[Si](C)(C)C	3733.0	Semi standard non polar	33892256
trans-Piceid,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3732.9	Semi standard non polar	33892256
trans-Piceid,2TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3747.6	Semi standard non polar	33892256
trans-Piceid,2TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3750.4	Semi standard non polar	33892256
trans-Piceid,2TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3766.8	Semi standard non polar	33892256
trans-Piceid,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O[Si](C)(C)C)=C2)C=C1	3761.7	Semi standard non polar	33892256
trans-Piceid,2TMS,isomer #7	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O)=C1	3707.7	Semi standard non polar	33892256
trans-Piceid,2TMS,isomer #8	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	3682.2	Semi standard non polar	33892256
trans-Piceid,2TMS,isomer #9	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	3701.2	Semi standard non polar	33892256
trans-Piceid,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	3714.9	Semi standard non polar	33892256
trans-Piceid,3TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3716.3	Semi standard non polar	33892256
trans-Piceid,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O)=CC(O[Si](C)(C)C)=C2)C=C1	3723.8	Semi standard non polar	33892256
trans-Piceid,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O)=CC(O[Si](C)(C)C)=C2)C=C1	3711.4	Semi standard non polar	33892256
trans-Piceid,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C=C1	3709.1	Semi standard non polar	33892256
trans-Piceid,3TMS,isomer #14	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O)=C1	3645.2	Semi standard non polar	33892256
trans-Piceid,3TMS,isomer #15	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C)=C1	3645.5	Semi standard non polar	33892256
trans-Piceid,3TMS,isomer #16	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	3655.3	Semi standard non polar	33892256
trans-Piceid,3TMS,isomer #17	C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=C2)C=C1	3648.0	Semi standard non polar	33892256
trans-Piceid,3TMS,isomer #18	C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=C2)C=C1	3655.3	Semi standard non polar	33892256
trans-Piceid,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2)C=C1	3659.8	Semi standard non polar	33892256
trans-Piceid,3TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3668.5	Semi standard non polar	33892256
trans-Piceid,3TMS,isomer #20	C[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)O[C@H](CO)[C@H]1O[Si](C)(C)C	3687.2	Semi standard non polar	33892256
trans-Piceid,3TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3655.8	Semi standard non polar	33892256
trans-Piceid,3TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3693.2	Semi standard non polar	33892256
trans-Piceid,3TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3681.6	Semi standard non polar	33892256
trans-Piceid,3TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3660.4	Semi standard non polar	33892256
trans-Piceid,3TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3700.8	Semi standard non polar	33892256
trans-Piceid,3TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3708.1	Semi standard non polar	33892256
trans-Piceid,3TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3725.9	Semi standard non polar	33892256
trans-Piceid,4TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O	3685.0	Semi standard non polar	33892256
trans-Piceid,4TMS,isomer #10	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3709.5	Semi standard non polar	33892256
trans-Piceid,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O)=CC(O[Si](C)(C)C)=C2)C=C1	3687.6	Semi standard non polar	33892256
trans-Piceid,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C=C1	3679.9	Semi standard non polar	33892256
trans-Piceid,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C=C1	3685.2	Semi standard non polar	33892256
trans-Piceid,4TMS,isomer #14	C[Si](C)(C)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)=C1	3630.2	Semi standard non polar	33892256
trans-Piceid,4TMS,isomer #15	C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=C2)C=C1	3629.5	Semi standard non polar	33892256
trans-Piceid,4TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O	3691.1	Semi standard non polar	33892256
trans-Piceid,4TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C	3706.2	Semi standard non polar	33892256
trans-Piceid,4TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3635.5	Semi standard non polar	33892256
trans-Piceid,4TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3639.5	Semi standard non polar	33892256
trans-Piceid,4TMS,isomer #6	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3653.6	Semi standard non polar	33892256
trans-Piceid,4TMS,isomer #7	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3637.9	Semi standard non polar	33892256
trans-Piceid,4TMS,isomer #8	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3652.2	Semi standard non polar	33892256
trans-Piceid,4TMS,isomer #9	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3653.4	Semi standard non polar	33892256
trans-Piceid,5TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O	3677.2	Semi standard non polar	33892256
trans-Piceid,5TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C	3682.3	Semi standard non polar	33892256
trans-Piceid,5TMS,isomer #3	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3694.6	Semi standard non polar	33892256
trans-Piceid,5TMS,isomer #4	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3653.2	Semi standard non polar	33892256
trans-Piceid,5TMS,isomer #5	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3658.8	Semi standard non polar	33892256
trans-Piceid,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)C=C1	3682.7	Semi standard non polar	33892256
trans-Piceid,6TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O[Si](C)(C)C)C=C3)=CC(O[Si](C)(C)C)=C2)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3712.5	Semi standard non polar	33892256
trans-Piceid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4062.5	Semi standard non polar	33892256
trans-Piceid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1	4039.2	Semi standard non polar	33892256
trans-Piceid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1	4050.4	Semi standard non polar	33892256
trans-Piceid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)O[C@H](CO)[C@@H](O)[C@@H]1O	4019.2	Semi standard non polar	33892256
trans-Piceid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)O[C@H](CO)[C@H]1O	4012.8	Semi standard non polar	33892256
trans-Piceid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)[C@H](O)[C@H]1O	4035.6	Semi standard non polar	33892256
trans-Piceid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4235.1	Semi standard non polar	33892256
trans-Piceid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=C2)C=C1	4231.6	Semi standard non polar	33892256
trans-Piceid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C2)C=C1	4209.5	Semi standard non polar	33892256
trans-Piceid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C2)C=C1	4228.1	Semi standard non polar	33892256
trans-Piceid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)O[C@@H]1CO	4195.6	Semi standard non polar	33892256
trans-Piceid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)O[C@H](CO)[C@H]1O	4190.3	Semi standard non polar	33892256
trans-Piceid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](CO)O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)[C@H](O)[C@H]1O[Si](C)(C)C(C)(C)C	4185.0	Semi standard non polar	33892256
trans-Piceid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4248.1	Semi standard non polar	33892256
trans-Piceid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4217.5	Semi standard non polar	33892256
trans-Piceid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4211.6	Semi standard non polar	33892256
trans-Piceid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4228.2	Semi standard non polar	33892256
trans-Piceid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4291.0	Semi standard non polar	33892256
trans-Piceid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O)=C1	4206.2	Semi standard non polar	33892256
trans-Piceid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	4190.2	Semi standard non polar	33892256
trans-Piceid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4196.8	Semi standard non polar	33892256
trans-Piceid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O	4492.5	Semi standard non polar	33892256
trans-Piceid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4367.8	Semi standard non polar	33892256
trans-Piceid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4486.2	Semi standard non polar	33892256
trans-Piceid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4482.3	Semi standard non polar	33892256
trans-Piceid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4469.5	Semi standard non polar	33892256
trans-Piceid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O)=C1	4360.6	Semi standard non polar	33892256
trans-Piceid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4361.7	Semi standard non polar	33892256
trans-Piceid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4365.8	Semi standard non polar	33892256
trans-Piceid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=C2)C=C1	4364.4	Semi standard non polar	33892256
trans-Piceid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=C2)C=C1	4374.0	Semi standard non polar	33892256
trans-Piceid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C2)C=C1	4375.5	Semi standard non polar	33892256
trans-Piceid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4387.1	Semi standard non polar	33892256
trans-Piceid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)O[C@H](CO)[C@H]1O[Si](C)(C)C(C)(C)C	4336.5	Semi standard non polar	33892256
trans-Piceid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4391.0	Semi standard non polar	33892256
trans-Piceid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4408.8	Semi standard non polar	33892256
trans-Piceid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4401.1	Semi standard non polar	33892256
trans-Piceid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4393.3	Semi standard non polar	33892256
trans-Piceid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4417.7	Semi standard non polar	33892256
trans-Piceid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4355.9	Semi standard non polar	33892256
trans-Piceid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4388.0	Semi standard non polar	33892256
trans-Piceid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O	4639.0	Semi standard non polar	33892256
trans-Piceid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O)C=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4510.6	Semi standard non polar	33892256
trans-Piceid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4620.3	Semi standard non polar	33892256
trans-Piceid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4621.6	Semi standard non polar	33892256
trans-Piceid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)C=C1	4622.2	Semi standard non polar	33892256
trans-Piceid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(/C=C/C2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)=C1	4495.9	Semi standard non polar	33892256
trans-Piceid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(/C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)=C2)C=C1	4502.9	Semi standard non polar	33892256
trans-Piceid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4649.0	Semi standard non polar	33892256
trans-Piceid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4656.3	Semi standard non polar	33892256
trans-Piceid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4521.9	Semi standard non polar	33892256
trans-Piceid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4539.5	Semi standard non polar	33892256
trans-Piceid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(/C=C/C3=CC=C(O)C=C3)=CC(O[Si](C)(C)C(C)(C)C)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4547.8	Semi standard non polar	33892256
trans-Piceid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4519.2	Semi standard non polar	33892256
trans-Piceid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4548.3	Semi standard non polar	33892256
trans-Piceid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](OC2=CC(O)=CC(/C=C/C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=C2)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4538.9	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 - trans-Piceid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-8849000000-afa4a3b76849d4e46f85	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-Piceid GC-MS (4 TMS) - 70eV, Positive	splash10-03di-2402019000-ab01e936362c2914933d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - trans-Piceid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - trans-Piceid LC-ESI-qTof , Positive-QTOF	splash10-004i-1491000000-fc0e407ffe35757fc820	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - trans-Piceid , positive-QTOF	splash10-004i-1491000000-fc0e407ffe35757fc820	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - trans-Piceid 35V, Positive-QTOF	splash10-004i-1590000000-a25f5c813c981cbef8b7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - trans-Piceid 35V, Negative-QTOF	splash10-004i-0090000000-a8d4e02058ab4ab69bb8	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Piceid 10V, Positive-QTOF	splash10-004l-0195000000-f31120d9fae6a1cf06b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Piceid 20V, Positive-QTOF	splash10-004i-0290000000-89bf9a9b2c10be6f77e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Piceid 40V, Positive-QTOF	splash10-03g1-2950000000-b7f7d43f0fc634de498c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Piceid 10V, Negative-QTOF	splash10-002r-1269000000-6ecb4ee9f3695142ea71	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Piceid 20V, Negative-QTOF	splash10-004i-1292000000-0d66247fee7f4b114acd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Piceid 40V, Negative-QTOF	splash10-004i-3490000000-1b5a061a6c2b5bba6f2c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Piceid 10V, Negative-QTOF	splash10-004i-0093000000-655d741da505269e9db7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Piceid 20V, Negative-QTOF	splash10-004i-0091000000-13fcae43c57e4384eb62	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Piceid 40V, Negative-QTOF	splash10-004i-1890000000-a058f1a4a93bd575f520	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Piceid 10V, Positive-QTOF	splash10-004i-0093000000-87f7640e0f393a2506ef	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Piceid 20V, Positive-QTOF	splash10-004i-0393000000-c0f86e21c3809680c244	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Piceid 40V, Positive-QTOF	splash10-05r1-9853000000-f8d23ea0f94b8a70ea3f	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11263

Phenol Explorer Compound ID

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5281718

PDB ID

Not Available

ChEBI ID

8198

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1589071

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 trans-Piceid (HMDB0030564)

MOL for HMDB0030564 (trans-Piceid)

3D MOL for HMDB0030564 (trans-Piceid)

3D SDF for HMDB0030564 (trans-Piceid)

3D-SDF for HMDB0030564 (trans-Piceid)

PDB for HMDB0030564 (trans-Piceid)

3D PDB for HMDB0030564 (trans-Piceid)

SMILES for HMDB0030564 (trans-Piceid)

INCHI for HMDB0030564 (trans-Piceid)

Structure for HMDB0030564 (trans-Piceid)

3D Structure for HMDB0030564 (trans-Piceid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra