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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 21:22:39 UTC

Update Date

2021-09-23 21:22:39 UTC

HMDB ID

HMDB0302876

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Guineensine

Description

Guineensine, also known as pipyahyine, is a member of the class of compounds known as benzodioxoles. Benzodioxoles 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. Guineensine is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Guineensine can be found in pepper (spice), which makes guineensine a potential biomarker for the consumption of this food product. Guineesine (or guineensine) is an alkaloid isolated from long pepper (Piper longum) and black pepper (Piper nigrum) .

Structure

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

  Mrv0541 02241220592D          

 28 29  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    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
    9.9012   -6.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5657   -7.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7452   -7.4070    0.0000 O   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
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  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 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 28  1  0  0  0  0
M  END

HMDB0302876
     RDKit          3D
Guineensine
 61 62  0  0  0  0  0  0  0  0999 V2000
    7.2260    4.3357   -1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493    3.9232   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271    2.4367   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250    4.6391    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358    4.1724    1.3454 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    3.7744    2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    3.8720    3.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    3.0867    1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    1.8166    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    1.2611    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -0.0149    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -0.8123   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -0.2478   -1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    0.8081   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    1.1044   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -0.1139   -1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -0.3858    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   -1.5278    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -2.5074   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3315   -3.6453   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7608   -4.5667   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5015   -5.6470   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9041   -5.9384    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4973   -5.0384    1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7336   -3.9433    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9975   -5.5103    2.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2468   -6.9351    2.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379   -6.9411    1.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0480    3.5554   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6330    5.3380   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6206    4.3587   -2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196    4.1336   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    1.8503   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111    2.2514    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209    2.0353   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5784    5.7078    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5772    4.2658    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    4.8066    2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    3.6532    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    1.2439    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884    1.9368    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -0.5775    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -1.6658   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -1.4138    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -1.1292   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    0.1667   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    1.7943   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    0.8028    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    1.2499   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    2.0118   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    0.1496   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.9811   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044    0.5345    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972   -0.5056    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537   -1.5965    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102   -2.4137   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4611   -4.3452   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8538   -6.3808   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4165   -3.2351    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3444   -7.5342    2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0943   -7.1582    3.2599 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  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
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 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 02241220592D          

 28 29  0  0  0  0            999 V2000
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    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
    9.9012   -6.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5657   -7.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7452   -7.4070    0.0000 O   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
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  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 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302876

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CNC(=O)\C=C\C=C\CCCCCC\C=C\C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)/b10-8+,13-11+,14-12+

> <INCHI_KEY>
FPMPOFBEYSSYDQ-AUVZEZIHSA-N

> <FORMULA>
C24H33NO3

> <MOLECULAR_WEIGHT>
383.5237

> <EXACT_MASS>
383.246043927

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.14209413461689

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,12E)-13-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
6.142199692333335

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.349871708903887

> <JCHEM_PKA_STRONGEST_BASIC>
2.2456185895587333

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
117.5331

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,12E)-13-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302876
     RDKit          3D
Guineensine
 61 62  0  0  0  0  0  0  0  0999 V2000
    7.2260    4.3357   -1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493    3.9232   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271    2.4367   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250    4.6391    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358    4.1724    1.3454 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    3.7744    2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    3.8720    3.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    3.0867    1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    1.8166    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    1.2611    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -0.0149    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -0.8123   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -0.2478   -1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    0.8081   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    1.1044   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -0.1139   -1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -0.3858    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   -1.5278    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -2.5074   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3315   -3.6453   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7608   -4.5667   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5015   -5.6470   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9041   -5.9384    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4973   -5.0384    1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7336   -3.9433    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9975   -5.5103    2.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2468   -6.9351    2.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379   -6.9411    1.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0480    3.5554   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6330    5.3380   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6206    4.3587   -2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196    4.1336   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    1.8503   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111    2.2514    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209    2.0353   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5784    5.7078    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5772    4.2658    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    4.8066    2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    3.6532    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    1.2439    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884    1.9368    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -0.5775    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -1.6658   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -1.4138    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -1.1292   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    0.1667   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    1.7943   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    0.8028    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    1.2499   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    2.0118   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    0.1496   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.9811   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044    0.5345    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972   -0.5056    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537   -1.5965    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102   -2.4137   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4611   -4.3452   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8538   -6.3808   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4165   -3.2351    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3444   -7.5342    2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0943   -7.1582    3.2599 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  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  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
  8 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 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                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.001 -10.010   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.671 -10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.482 -12.580   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.856 -13.987   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.324 -13.826   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.671 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23   28                                                  
CONECT   28   27   20                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0302876
HETATM    1  C1  UNL     1       7.226   4.336  -1.939  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.249   3.923  -0.884  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.427   2.437  -0.563  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.625   4.639   0.447  1.00  0.00           C  
HETATM    5  N1  UNL     1       5.536   4.172   1.345  1.00  0.00           N  
HETATM    6  C5  UNL     1       4.604   3.774   2.123  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.502   3.872   3.365  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.404   3.087   1.465  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.500   1.817   1.077  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.272   1.261   0.425  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.203  -0.015   0.151  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.161  -0.812  -0.490  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.044  -0.248  -1.228  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.777   0.808  -0.623  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.061   1.104  -1.418  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.969  -0.114  -1.384  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.329  -0.386   0.055  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.150  -1.528   0.349  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.507  -2.507  -0.480  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.331  -3.645  -0.121  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.761  -4.567  -1.102  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.501  -5.647  -0.760  1.00  0.00           C  
HETATM   23  C21 UNL     1      -6.904  -5.938   0.557  1.00  0.00           C  
HETATM   24  C22 UNL     1      -6.497  -5.038   1.523  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.734  -3.943   1.134  1.00  0.00           C  
HETATM   26  O2  UNL     1      -6.998  -5.510   2.739  1.00  0.00           O  
HETATM   27  C24 UNL     1      -7.247  -6.935   2.583  1.00  0.00           C  
HETATM   28  O3  UNL     1      -7.638  -6.941   1.186  1.00  0.00           O  
HETATM   29  H1  UNL     1       8.048   3.555  -1.991  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.633   5.338  -1.711  1.00  0.00           H  
HETATM   31  H3  UNL     1       6.621   4.359  -2.897  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.220   4.134  -1.142  1.00  0.00           H  
HETATM   33  H5  UNL     1       5.577   1.850  -0.911  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.711   2.251   0.466  1.00  0.00           H  
HETATM   35  H7  UNL     1       7.321   2.035  -1.168  1.00  0.00           H  
HETATM   36  H8  UNL     1       6.578   5.708   0.303  1.00  0.00           H  
HETATM   37  H9  UNL     1       7.577   4.266   0.790  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.237   4.807   2.343  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.528   3.653   1.301  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.333   1.244   1.211  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.488   1.937   0.153  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.124  -0.578   0.509  1.00  0.00           H  
HETATM   43  H15 UNL     1       1.599  -1.666  -1.033  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.640  -1.414   0.410  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.598  -1.129  -1.559  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.508   0.167  -2.214  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.213   1.794  -0.863  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.861   0.803   0.429  1.00  0.00           H  
HETATM   49  H21 UNL     1      -1.733   1.250  -2.460  1.00  0.00           H  
HETATM   50  H22 UNL     1      -2.490   2.012  -1.021  1.00  0.00           H  
HETATM   51  H23 UNL     1      -3.860   0.150  -1.994  1.00  0.00           H  
HETATM   52  H24 UNL     1      -2.502  -0.981  -1.811  1.00  0.00           H  
HETATM   53  H25 UNL     1      -3.704   0.534   0.534  1.00  0.00           H  
HETATM   54  H26 UNL     1      -2.297  -0.506   0.588  1.00  0.00           H  
HETATM   55  H27 UNL     1      -4.554  -1.596   1.388  1.00  0.00           H  
HETATM   56  H28 UNL     1      -4.110  -2.414  -1.505  1.00  0.00           H  
HETATM   57  H29 UNL     1      -5.461  -4.345  -2.121  1.00  0.00           H  
HETATM   58  H30 UNL     1      -6.854  -6.381  -1.505  1.00  0.00           H  
HETATM   59  H31 UNL     1      -5.417  -3.235   1.935  1.00  0.00           H  
HETATM   60  H32 UNL     1      -6.344  -7.534   2.755  1.00  0.00           H  
HETATM   61  H33 UNL     1      -8.094  -7.158   3.260  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
CONECT    6    7    7    8
CONECT    8    9    9   39
CONECT    9   10   40
CONECT   10   11   11   41
CONECT   11   12   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   53   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

HMDB0302876
     RDKit          3D
Guineensine
 61 62  0  0  0  0  0  0  0  0999 V2000
    7.2260    4.3357   -1.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2493    3.9232   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271    2.4367   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250    4.6391    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358    4.1724    1.3454 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    3.7744    2.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    3.8720    3.3647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043    3.0867    1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    1.8166    1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    1.2611    0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030   -0.0149    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608   -0.8123   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441   -0.2478   -1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    0.8081   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608    1.1044   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -0.1139   -1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -0.3858    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499   -1.5278    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5067   -2.5074   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3315   -3.6453   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7608   -4.5667   -1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5015   -5.6470   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9041   -5.9384    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4973   -5.0384    1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7336   -3.9433    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9975   -5.5103    2.7394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2468   -6.9351    2.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6379   -6.9411    1.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0480    3.5554   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6330    5.3380   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6206    4.3587   -2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196    4.1336   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    1.8503   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111    2.2514    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3209    2.0353   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5784    5.7078    0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5772    4.2658    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    4.8066    2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284    3.6532    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    1.2439    1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884    1.9368    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -0.5775    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986   -1.6658   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -1.4138    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5980   -1.1292   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    0.1667   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    1.7943   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    0.8028    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327    1.2499   -2.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    2.0118   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    0.1496   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021   -0.9811   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044    0.5345    0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972   -0.5056    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5537   -1.5965    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102   -2.4137   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4611   -4.3452   -2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8538   -6.3808   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4165   -3.2351    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3444   -7.5342    2.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0943   -7.1582    3.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 27 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2E,4E,12E)-13-(Benzo(D)(1,3)dioxol-5-yl)-N-isobutyltrideca-2,4,12-trienamide)	MeSH
13-(Benzo(D)(1,3)dioxol-5-yl)-N-isobutyltrideca-2,4,12-trienamide	MeSH
Pipyahyine	ChEMBL
Guineesine	ChEMBL

Chemical Formula

C₂₄H₃₃NO₃

Average Molecular Weight

383.5237

Monoisotopic Molecular Weight

383.246043927

IUPAC Name

(2E,4E,12E)-13-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide

Traditional Name

(2E,4E,12E)-13-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide

CAS Registry Number

Not Available

SMILES

CC(C)CNC(=O)\C=C\C=C\CCCCCC\C=C\C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)/b10-8+,13-11+,14-12+

InChI Key

FPMPOFBEYSSYDQ-AUVZEZIHSA-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
N-acyl-amine
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Acetal
Oxacycle
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302876)

Food

Herb and spice

Spice

Pepper (Spice) (FooDB: FOOD00139)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.38	ALOGPS
logP	6.14	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	16.35	ChemAxon
pKa (Strongest Basic)	2.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.56 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	117.53 m³·mol⁻¹	ChemAxon
Polarizability	47.14 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
AllCCS	[M+H]+	200.161	32859911
AllCCS	[M+H-H2O]+	197.618	32859911
AllCCS	[M+Na]+	203.177	32859911
AllCCS	[M+NH4]+	202.505	32859911
AllCCS	[M-H]-	198.798	32859911
AllCCS	[M+Na-2H]-	200.408	32859911
AllCCS	[M+HCOO]-	202.339	32859911
DeepCCS	[M+H]+	198.619	30932474
DeepCCS	[M-H]-	196.144	30932474
DeepCCS	[M-2H]-	230.662	30932474
DeepCCS	[M+Na]+	206.028	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Guineensine,1TMS,isomer #1	CC(C)CN(C(=O)/C=C/C=C/CCCCCC/C=C/C1=CC=C2OCOC2=C1)[Si](C)(C)C	3312.1	Semi standard non polar	33892256
Guineensine,1TMS,isomer #1	CC(C)CN(C(=O)/C=C/C=C/CCCCCC/C=C/C1=CC=C2OCOC2=C1)[Si](C)(C)C	3233.8	Standard non polar	33892256
Guineensine,1TMS,isomer #1	CC(C)CN(C(=O)/C=C/C=C/CCCCCC/C=C/C1=CC=C2OCOC2=C1)[Si](C)(C)C	3971.7	Standard polar	33892256
Guineensine,1TBDMS,isomer #1	CC(C)CN(C(=O)/C=C/C=C/CCCCCC/C=C/C1=CC=C2OCOC2=C1)[Si](C)(C)C(C)(C)C	3501.2	Semi standard non polar	33892256
Guineensine,1TBDMS,isomer #1	CC(C)CN(C(=O)/C=C/C=C/CCCCCC/C=C/C1=CC=C2OCOC2=C1)[Si](C)(C)C(C)(C)C	3445.0	Standard non polar	33892256
Guineensine,1TBDMS,isomer #1	CC(C)CN(C(=O)/C=C/C=C/CCCCCC/C=C/C1=CC=C2OCOC2=C1)[Si](C)(C)C(C)(C)C	4022.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guineensine 10V, Positive-QTOF	splash10-00di-9003000000-ef036be641f6ec7fc724	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guineensine 20V, Positive-QTOF	splash10-00di-9000000000-5c9b07088a1ede783a49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guineensine 40V, Positive-QTOF	splash10-0ab9-9010000000-3f9c5ffde8d641705ca2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guineensine 10V, Negative-QTOF	splash10-001i-0009000000-9456e35acdcc743b440e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guineensine 20V, Negative-QTOF	splash10-001i-3049000000-db388f8f97fb42da5f89	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guineensine 40V, Negative-QTOF	splash10-007o-9054000000-1e7b9dfb4ef2fb9a91b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guineensine 10V, Positive-QTOF	splash10-001i-0009000000-652464e487bab82fcc1c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guineensine 20V, Positive-QTOF	splash10-05ur-7197000000-0f61236ed87ff3389ecc	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guineensine 40V, Positive-QTOF	splash10-08fv-4920000000-f69ffa964460532a5be3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guineensine 10V, Negative-QTOF	splash10-001i-0029000000-4842f9b49e582c8dd25d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guineensine 20V, Negative-QTOF	splash10-001i-2039000000-932c504b4201b4b1084a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Guineensine 40V, Negative-QTOF	splash10-0007-9141000000-691b6f976d7a2fc85f95	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB006627

KNApSAcK ID

C00030436

Chemspider ID

4946489

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6442405

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for Guineensine (HMDB0302876)

MOL for HMDB0302876 (Guineensine)

3D MOL for HMDB0302876 (Guineensine)

3D SDF for HMDB0302876 (Guineensine)

3D-SDF for HMDB0302876 (Guineensine)

PDB for HMDB0302876 (Guineensine)

3D PDB for HMDB0302876 (Guineensine)

SMILES for HMDB0302876 (Guineensine)

INCHI for HMDB0302876 (Guineensine)

Structure for HMDB0302876 (Guineensine)

3D Structure for HMDB0302876 (Guineensine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra