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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:20 UTC

Update Date

2022-03-07 02:52:27 UTC

HMDB ID

HMDB0030186

Secondary Accession Numbers

HMDB30186

Metabolite Identification

Common Name

(E,E,E)-Sylvatine

Description

(E,E,E)-Sylvatine belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on (E,E,E)-Sylvatine.

Structure

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


  Mrv0541 05061305032D          

 28 29  0  0  0  0            999 V2000
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9959   -2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1754   -2.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3315   -3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 16 15  2  0  0  0  0
 17 11  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  2  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  2  0  0  0  0
 24 14  1  0  0  0  0
 25 17  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 19  1  0  0  0  0
 27 22  1  0  0  0  0
 28 19  1  0  0  0  0
 28 23  1  0  0  0  0
M  END

HMDB0030186
     RDKit          3D
(E,E,E)-Sylvatine
 61 62  0  0  0  0  0  0  0  0999 V2000
   -4.8238   -2.0390    2.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876   -1.2913    2.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426   -0.4749    3.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197   -0.4358    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3860   -1.3568    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941   -0.5918   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832    0.3792   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062    1.6642   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    2.7660   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202    2.6600   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    2.1556   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111    0.8050   -1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.5440   -2.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    0.3384   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    0.3779   -0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    0.0800   -3.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582   -0.1219   -2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878   -0.3767   -3.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1819   -0.6139   -2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5835   -0.6833   -1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9252   -0.3644   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5036   -0.4743    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686   -0.9201    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658   -1.2479    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805   -1.1287   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576   -1.6663    2.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676   -2.0254    2.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0544   -1.1408    2.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569   -1.3316    2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708   -2.3895    3.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6674   -2.9365    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8482   -2.0616    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7665    0.5776    3.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472   -0.4524    4.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4308   -0.9753    4.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7296    0.1347    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0158    0.2899    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1550   -2.1407    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666   -1.8701    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421   -1.3274   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668   -0.0827   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921   -0.0519   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399    1.9657   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965    3.4847   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425    3.4159    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    3.7269    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    2.1515    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    2.2452   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    2.8829   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    0.0350   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    0.6436   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956    0.8607   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    0.0398   -4.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -0.0261   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375   -0.3725   -4.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810   -0.7948   -3.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5149   -0.0047   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5614   -0.2014    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682   -1.4744   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316   -3.0584    2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -1.9013    4.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 25 20  1  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
 25 59  1  0
 27 60  1  0
 27 61  1  0
M  END


  Mrv0541 05061305032D          

 28 29  0  0  0  0            999 V2000
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9959   -2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1754   -2.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3315   -3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 16 15  2  0  0  0  0
 17 11  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  2  0  0  0  0
 22 16  1  0  0  0  0
 23 18  1  0  0  0  0
 23 22  2  0  0  0  0
 24 14  1  0  0  0  0
 25 17  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 19  1  0  0  0  0
 27 22  1  0  0  0  0
 28 19  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030186

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC\C=C\CCCC\N=C(/O)\C=C\C=C/C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H33NO3/c1-20(2)12-8-6-4-3-5-7-11-17-25-24(26)14-10-9-13-21-15-16-22-23(18-21)28-19-27-22/h3-4,9-10,13-16,18,20H,5-8,11-12,17,19H2,1-2H3,(H,25,26)/b4-3+,13-9-,14-10+

> <INCHI_KEY>
URFYPQQKBYOWIX-SWZGVYIDSA-N

> <FORMULA>
C24H33NO3

> <MOLECULAR_WEIGHT>
383.5237

> <EXACT_MASS>
383.246043927

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.67722938345922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z,2E,4Z)-5-(2H-1,3-benzodioxol-5-yl)-N-[(5E)-10-methylundec-5-en-1-yl]penta-2,4-dienimidic acid

> <ALOGPS_LOGP>
6.88

> <JCHEM_LOGP>
6.883850089333334

> <ALOGPS_LOGS>
-6.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.782055827379681

> <JCHEM_PKA_STRONGEST_BASIC>
5.226504417823645

> <JCHEM_POLAR_SURFACE_AREA>
51.05000000000001

> <JCHEM_REFRACTIVITY>
118.13179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2E,4Z)-5-(2H-1,3-benzodioxol-5-yl)-N-[(5E)-10-methylundec-5-en-1-yl]penta-2,4-dienimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030186
     RDKit          3D
(E,E,E)-Sylvatine
 61 62  0  0  0  0  0  0  0  0999 V2000
   -4.8238   -2.0390    2.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876   -1.2913    2.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426   -0.4749    3.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197   -0.4358    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3860   -1.3568    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941   -0.5918   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832    0.3792   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062    1.6642   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    2.7660   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202    2.6600   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    2.1556   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111    0.8050   -1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.5440   -2.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    0.3384   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    0.3779   -0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    0.0800   -3.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582   -0.1219   -2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878   -0.3767   -3.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1819   -0.6139   -2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5835   -0.6833   -1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9252   -0.3644   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5036   -0.4743    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686   -0.9201    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658   -1.2479    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805   -1.1287   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576   -1.6663    2.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676   -2.0254    2.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0544   -1.1408    2.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569   -1.3316    2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708   -2.3895    3.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6674   -2.9365    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8482   -2.0616    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7665    0.5776    3.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472   -0.4524    4.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4308   -0.9753    4.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7296    0.1347    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0158    0.2899    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1550   -2.1407    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666   -1.8701    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421   -1.3274   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668   -0.0827   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921   -0.0519   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399    1.9657   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965    3.4847   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425    3.4159    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    3.7269    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    2.1515    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    2.2452   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    2.8829   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    0.0350   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    0.6436   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956    0.8607   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    0.0398   -4.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -0.0261   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375   -0.3725   -4.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810   -0.7948   -3.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5149   -0.0047   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5614   -0.2014    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682   -1.4744   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316   -3.0584    2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -1.9013    4.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 25 20  1  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
 25 59  1  0
 27 60  1  0
 27 61  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      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.671 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -26.674 -12.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -25.340 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -28.007 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -26.674  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -29.341  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -29.859  -5.263   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -28.007 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0     -21.339 -12.320   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0     -22.673 -10.010   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0     -28.327  -5.424   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -30.485  -6.670   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   11                                                       
CONECT    8    6   12                                                       
CONECT    9   10   13                                                       
CONECT   10    9   14                                                       
CONECT   11    7   17                                                       
CONECT   12    8   20                                                       
CONECT   13    9   21                                                       
CONECT   14   10   24                                                       
CONECT   15   16   21                                                       
CONECT   16   15   22                                                       
CONECT   17   11   25                                                       
CONECT   18   21   23                                                       
CONECT   19   27   28                                                       
CONECT   20    1    2   12                                                  
CONECT   21   13   15   18                                                  
CONECT   22   16   23   27                                                  
CONECT   23   18   22   28                                                  
CONECT   24   14   25   26                                                  
CONECT   25   17   24                                                       
CONECT   26   24                                                            
CONECT   27   19   22                                                       
CONECT   28   19   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0030186
HETATM    1  C1  UNL     1      -4.824  -2.039   2.942  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.088  -1.291   2.544  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.543  -0.475   3.733  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.820  -0.436   1.326  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.386  -1.357   0.210  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.094  -0.592  -1.065  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.983   0.379  -0.742  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.106   1.664  -0.855  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.220   2.766  -0.619  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.820   2.660  -0.241  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.788   2.156  -1.144  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.811   0.805  -1.702  1.00  0.00           C  
HETATM   13  N1  UNL     1       0.332   0.544  -2.587  1.00  0.00           N  
HETATM   14  C13 UNL     1       1.521   0.338  -2.135  1.00  0.00           C  
HETATM   15  O1  UNL     1       1.660   0.378  -0.754  1.00  0.00           O  
HETATM   16  C14 UNL     1       2.655   0.080  -3.017  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.858  -0.122  -2.444  1.00  0.00           C  
HETATM   18  C16 UNL     1       4.988  -0.377  -3.275  1.00  0.00           C  
HETATM   19  C17 UNL     1       6.182  -0.614  -2.829  1.00  0.00           C  
HETATM   20  C18 UNL     1       6.583  -0.683  -1.475  1.00  0.00           C  
HETATM   21  C19 UNL     1       7.925  -0.364  -1.196  1.00  0.00           C  
HETATM   22  C20 UNL     1       8.504  -0.474   0.031  1.00  0.00           C  
HETATM   23  C21 UNL     1       7.769  -0.920   1.093  1.00  0.00           C  
HETATM   24  C22 UNL     1       6.466  -1.248   0.894  1.00  0.00           C  
HETATM   25  C23 UNL     1       5.880  -1.129  -0.391  1.00  0.00           C  
HETATM   26  O2  UNL     1       5.958  -1.666   2.122  1.00  0.00           O  
HETATM   27  C24 UNL     1       7.068  -2.025   2.958  1.00  0.00           C  
HETATM   28  O3  UNL     1       8.054  -1.141   2.453  1.00  0.00           O  
HETATM   29  H1  UNL     1      -3.957  -1.332   2.849  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.971  -2.389   3.976  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.667  -2.936   2.318  1.00  0.00           H  
HETATM   32  H4  UNL     1      -6.848  -2.062   2.251  1.00  0.00           H  
HETATM   33  H5  UNL     1      -6.767   0.578   3.463  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.747  -0.452   4.525  1.00  0.00           H  
HETATM   35  H7  UNL     1      -7.431  -0.975   4.177  1.00  0.00           H  
HETATM   36  H8  UNL     1      -6.730   0.135   1.072  1.00  0.00           H  
HETATM   37  H9  UNL     1      -5.016   0.290   1.522  1.00  0.00           H  
HETATM   38  H10 UNL     1      -6.155  -2.141   0.056  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.467  -1.870   0.547  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.642  -1.327  -1.773  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.967  -0.083  -1.467  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.092  -0.052  -0.386  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.140   1.966  -1.221  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.296   3.485  -1.504  1.00  0.00           H  
HETATM   45  H17 UNL     1      -3.742   3.416   0.188  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.486   3.727   0.041  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.675   2.152   0.776  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.202   2.245  -0.558  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.667   2.883  -2.034  1.00  0.00           H  
HETATM   50  H22 UNL     1      -0.843   0.035  -0.897  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.692   0.644  -2.348  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.396   0.861  -0.271  1.00  0.00           H  
HETATM   53  H25 UNL     1       2.601   0.040  -4.070  1.00  0.00           H  
HETATM   54  H26 UNL     1       3.929  -0.026  -1.387  1.00  0.00           H  
HETATM   55  H27 UNL     1       4.837  -0.372  -4.399  1.00  0.00           H  
HETATM   56  H28 UNL     1       6.981  -0.795  -3.616  1.00  0.00           H  
HETATM   57  H29 UNL     1       8.515  -0.005  -2.038  1.00  0.00           H  
HETATM   58  H30 UNL     1       9.561  -0.201   0.159  1.00  0.00           H  
HETATM   59  H31 UNL     1       4.868  -1.474  -0.474  1.00  0.00           H  
HETATM   60  H32 UNL     1       7.332  -3.058   2.664  1.00  0.00           H  
HETATM   61  H33 UNL     1       6.857  -1.901   4.022  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   32
CONECT    3   33   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8    8   42
CONECT    8    9   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   14
CONECT   14   15   16
CONECT   15   52
CONECT   16   17   17   53
CONECT   17   18   54
CONECT   18   19   19   55
CONECT   19   20   56
CONECT   20   21   21   25
CONECT   21   22   57
CONECT   22   23   23   58
CONECT   23   24   28
CONECT   24   25   25   26
CONECT   25   59
CONECT   26   27
CONECT   27   28   60   61
END

HMDB0030186
     RDKit          3D
(E,E,E)-Sylvatine
 61 62  0  0  0  0  0  0  0  0999 V2000
   -4.8238   -2.0390    2.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876   -1.2913    2.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426   -0.4749    3.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197   -0.4358    1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3860   -1.3568    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941   -0.5918   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832    0.3792   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1062    1.6642   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    2.7660   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202    2.6600   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    2.1556   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111    0.8050   -1.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    0.5440   -2.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    0.3384   -2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    0.3779   -0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    0.0800   -3.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582   -0.1219   -2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878   -0.3767   -3.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1819   -0.6139   -2.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5835   -0.6833   -1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9252   -0.3644   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5036   -0.4743    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7686   -0.9201    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658   -1.2479    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8805   -1.1287   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576   -1.6663    2.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676   -2.0254    2.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0544   -1.1408    2.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569   -1.3316    2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708   -2.3895    3.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6674   -2.9365    2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8482   -2.0616    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7665    0.5776    3.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472   -0.4524    4.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4308   -0.9753    4.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7296    0.1347    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0158    0.2899    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1550   -2.1407    0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666   -1.8701    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421   -1.3274   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9668   -0.0827   -1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921   -0.0519   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399    1.9657   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965    3.4847   -1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425    3.4159    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855    3.7269    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    2.1515    0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    2.2452   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    2.8829   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    0.0350   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    0.6436   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956    0.8607   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    0.0398   -4.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9286   -0.0261   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375   -0.3725   -4.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810   -0.7948   -3.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5149   -0.0047   -2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5614   -0.2014    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682   -1.4744   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3316   -3.0584    2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8572   -1.9013    4.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 25 20  1  0
 28 23  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
 25 59  1  0
 27 60  1  0
 27 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sylvatine	HMDB
(2E,4Z)-5-(2H-1,3-Benzodioxol-5-yl)-N-[(5E)-10-methylundec-5-en-1-yl]penta-2,4-dienimidate	Generator

Chemical Formula

C₂₄H₃₃NO₃

Average Molecular Weight

383.5237

Monoisotopic Molecular Weight

383.246043927

IUPAC Name

(Z,2E,4Z)-5-(2H-1,3-benzodioxol-5-yl)-N-[(5E)-10-methylundec-5-en-1-yl]penta-2,4-dienimidic acid

Traditional Name

(Z,2E,4Z)-5-(2H-1,3-benzodioxol-5-yl)-N-[(5E)-10-methylundec-5-en-1-yl]penta-2,4-dienimidic acid

CAS Registry Number

42438-80-2

SMILES

CC(C)CCC\C=C\CCCC\N=C(/O)\C=C\C=C/C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C24H33NO3/c1-20(2)12-8-6-4-3-5-7-11-17-25-24(26)14-10-9-13-21-15-16-22-23(18-21)28-19-27-22/h3-4,9-10,13-16,18,20H,5-8,11-12,17,19H2,1-2H3,(H,25,26)/b4-3+,13-9-,14-10+

InChI Key

URFYPQQKBYOWIX-SWZGVYIDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Styrene
Benzenoid
Acetal
Carboximidic acid
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0030186)

Exogenous

Food

Food (HMDB: HMDB0030186)

Exogenous (HMDB: HMDB0030186)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0030186)

Role

Biological role

Energy source (HMDB: HMDB0030186)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030186)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	116 - 117 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	8.5e-05 g/L	ALOGPS
logP	6.88	ALOGPS
logP	6.88	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	5.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.05 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	118.13 m³·mol⁻¹	ChemAxon
Polarizability	46.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.698	30932474
DeepCCS	[M-H]-	199.212	30932474
DeepCCS	[M-2H]-	233.945	30932474
DeepCCS	[M+Na]+	210.236	30932474
AllCCS	[M+H]+	198.7	32859911
AllCCS	[M+H-H2O]+	196.4	32859911
AllCCS	[M+NH4]+	200.8	32859911
AllCCS	[M+Na]+	201.4	32859911
AllCCS	[M-H]-	197.1	32859911
AllCCS	[M+Na-2H]-	198.2	32859911
AllCCS	[M+HCOO]-	199.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	8.86 minutes	32390414
Predicted by Siyang on May 30, 2022	24.0425 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.09 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	34.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3308.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	613.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	269.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	331.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	637.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1157.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	820.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2275.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	760.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2055.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	779.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	546.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	385.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	572.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E,E,E)-Sylvatine	CC(C)CCC\C=C\CCCC\N=C(/O)\C=C\C=C/C1=CC2=C(OCO2)C=C1	4697.0	Standard polar	33892256
(E,E,E)-Sylvatine	CC(C)CCC\C=C\CCCC\N=C(/O)\C=C\C=C/C1=CC2=C(OCO2)C=C1	3040.3	Standard non polar	33892256
(E,E,E)-Sylvatine	CC(C)CCC\C=C\CCCC\N=C(/O)\C=C\C=C/C1=CC2=C(OCO2)C=C1	3293.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E,E,E)-Sylvatine,1TMS,isomer #1	CC(C)CCC/C=C/CCCC/N=C(/C=C/C=C\C1=CC=C2OCOC2=C1)O[Si](C)(C)C	3169.0	Semi standard non polar	33892256
(E,E,E)-Sylvatine,1TBDMS,isomer #1	CC(C)CCC/C=C/CCCC/N=C(/C=C/C=C\C1=CC=C2OCOC2=C1)O[Si](C)(C)C(C)(C)C	3355.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E,E)-Sylvatine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-6592000000-7b813c23fcc2b25341b6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E,E)-Sylvatine GC-MS (1 TMS) - 70eV, Positive	splash10-006x-9755100000-f3d60149bc35cc620a5d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E,E)-Sylvatine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E,E,E)-Sylvatine 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 - (E,E,E)-Sylvatine 10V, Positive-QTOF	splash10-001i-0914000000-cbb8b1c96ec34430d7d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E,E)-Sylvatine 20V, Positive-QTOF	splash10-00lr-2900000000-dd3ac20741269703312f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E,E)-Sylvatine 40V, Positive-QTOF	splash10-0aw9-7900000000-bef59a745f054ceb3218	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E,E)-Sylvatine 10V, Negative-QTOF	splash10-001i-0119000000-949b94b58c4694689a8b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E,E)-Sylvatine 20V, Negative-QTOF	splash10-0089-0935000000-72d2a33f1e97dd6f4885	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E,E)-Sylvatine 40V, Negative-QTOF	splash10-006y-3910000000-852efd77868c10682d16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E,E)-Sylvatine 10V, Positive-QTOF	splash10-001i-0139000000-e126bab38d18d8781370	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E,E)-Sylvatine 20V, Positive-QTOF	splash10-001i-4539000000-362f843dc12ebd7d379d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E,E)-Sylvatine 40V, Positive-QTOF	splash10-00gi-8912000000-b9644d63382e8706c98f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E,E)-Sylvatine 10V, Negative-QTOF	splash10-001i-0009000000-55f173862b7597de8f00	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E,E)-Sylvatine 20V, Negative-QTOF	splash10-001i-0309000000-2aecd44ce477dc29e1f9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E,E,E)-Sylvatine 40V, Negative-QTOF	splash10-00r2-1972000000-49bc59ae0defc331fc09	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002003

KNApSAcK ID

C00037873

Chemspider ID

30776814

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750975

PDB ID

Not Available

ChEBI ID

175891

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 (E,E,E)-Sylvatine (HMDB0030186)

MOL for HMDB0030186 ((E,E,E)-Sylvatine)

3D MOL for HMDB0030186 ((E,E,E)-Sylvatine)

3D SDF for HMDB0030186 ((E,E,E)-Sylvatine)

3D-SDF for HMDB0030186 ((E,E,E)-Sylvatine)

PDB for HMDB0030186 ((E,E,E)-Sylvatine)

3D PDB for HMDB0030186 ((E,E,E)-Sylvatine)

SMILES for HMDB0030186 ((E,E,E)-Sylvatine)

INCHI for HMDB0030186 ((E,E,E)-Sylvatine)

Structure for HMDB0030186 ((E,E,E)-Sylvatine)

3D Structure for HMDB0030186 ((E,E,E)-Sylvatine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra