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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:22 UTC

Update Date

2022-03-07 02:52:27 UTC

HMDB ID

HMDB0030192

Secondary Accession Numbers

HMDB30192

Metabolite Identification

Common Name

Marmeline

Description

Marmeline belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on Marmeline.

Structure

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


  Mrv0541 05061305042D          

 26 27  0  0  0  0            999 V2000
   -9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    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
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    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
   -3.5724    7.0125    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    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
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    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  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  2  0  0  0  0
 15 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 14  2  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0030192
     RDKit          3D
Marmeline
 51 52  0  0  0  0  0  0  0  0999 V2000
   -6.4199   -0.6051   -2.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1923   -0.0427   -1.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5946    0.3828   -2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6397    0.0783   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322   -0.3584   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    0.6948   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622    0.4114    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    1.4224    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    1.1683    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -0.0795    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.4373    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -1.1733   -0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    0.7987    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    0.5173    1.2942 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    0.3185    2.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    0.3994    3.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513    0.0309    2.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280   -0.1574    2.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495   -0.1378    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3835    0.4187    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6323    0.3550   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203   -0.2911   -1.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946   -0.8529   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507   -0.7809    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -1.0964    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -0.8417    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0280   -0.6380   -3.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004    0.0246   -3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862   -1.6505   -2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6788    0.9601   -2.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9956    1.0210   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2862   -0.4992   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2227    0.4997    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277   -0.7807   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587   -1.1962    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    2.4450    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    1.9642    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -1.1044    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -2.1396   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    1.3573    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    1.4876    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    1.2800    3.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729   -0.0448    4.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1030   -0.3622    2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0813    0.9202    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5150    0.7850   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960   -0.3556   -2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -1.3690   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758   -1.3186    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -2.1011    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -1.6399   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 10 25  1  0
 25 26  2  0
 26  7  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
M  END


  Mrv0541 05061305042D          

 26 27  0  0  0  0            999 V2000
   -9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    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
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    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
   -3.5724    7.0125    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
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    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
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    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  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  2  0  0  0  0
 15 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 14  2  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030192

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCOC1=CC=C(C=C1)C(O)C\N=C(/O)\C=C/C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO3/c1-17(2)14-15-26-20-11-9-19(10-12-20)21(24)16-23-22(25)13-8-18-6-4-3-5-7-18/h3-14,21,24H,15-16H2,1-2H3,(H,23,25)/b13-8-

> <INCHI_KEY>
AQBWTILJYRVPPH-JYRVWZFOSA-N

> <FORMULA>
C22H25NO3

> <MOLECULAR_WEIGHT>
351.4388

> <EXACT_MASS>
351.183443671

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.93398175475373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z,2Z)-N-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylpropa-2-enimidic acid

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.670136838333334

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.127062737699305

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.695193335911608

> <JCHEM_PKA_STRONGEST_BASIC>
4.247125533522354

> <JCHEM_POLAR_SURFACE_AREA>
62.05000000000001

> <JCHEM_REFRACTIVITY>
106.457

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2Z)-N-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylpropa-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030192
     RDKit          3D
Marmeline
 51 52  0  0  0  0  0  0  0  0999 V2000
   -6.4199   -0.6051   -2.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1923   -0.0427   -1.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5946    0.3828   -2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6397    0.0783   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322   -0.3584   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    0.6948   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622    0.4114    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    1.4224    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    1.1683    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -0.0795    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.4373    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -1.1733   -0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    0.7987    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    0.5173    1.2942 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    0.3185    2.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    0.3994    3.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513    0.0309    2.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280   -0.1574    2.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495   -0.1378    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3835    0.4187    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6323    0.3550   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203   -0.2911   -1.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946   -0.8529   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507   -0.7809    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -1.0964    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -0.8417    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0280   -0.6380   -3.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004    0.0246   -3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862   -1.6505   -2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6788    0.9601   -2.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9956    1.0210   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2862   -0.4992   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2227    0.4997    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277   -0.7807   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587   -1.1962    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    2.4450    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    1.9642    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -1.1044    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -2.1396   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    1.3573    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    1.4876    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    1.2800    3.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729   -0.0448    4.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1030   -0.3622    2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0813    0.9202    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5150    0.7850   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960   -0.3556   -2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -1.3690   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758   -1.3186    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -2.1011    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -1.6399   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 10 25  1  0
 25 26  2  0
 26  7  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  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     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.671   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -5.335  13.860   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      -8.002  15.400   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -13.337  10.780   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   18                                                       
CONECT    7    5   18                                                       
CONECT    8   13   18                                                       
CONECT    9   11   19                                                       
CONECT   10   12   19                                                       
CONECT   11    9   20                                                       
CONECT   12   10   20                                                       
CONECT   13    8   22                                                       
CONECT   14   15   17                                                       
CONECT   15   14   26                                                       
CONECT   16   21   23                                                       
CONECT   17    1    2   14                                                  
CONECT   18    6    7    8                                                  
CONECT   19    9   10   21                                                  
CONECT   20   11   12   26                                                  
CONECT   21   16   19   24                                                  
CONECT   22   13   23   25                                                  
CONECT   23   16   22                                                       
CONECT   24   21                                                            
CONECT   25   22                                                            
CONECT   26   15   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0030192
HETATM    1  C1  UNL     1      -6.420  -0.605  -2.946  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.192  -0.043  -1.821  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.595   0.383  -2.046  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.640   0.078  -0.633  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.232  -0.358  -0.443  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.401   0.695  -0.020  1.00  0.00           O  
HETATM    7  C6  UNL     1      -3.062   0.411   0.192  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.237   1.422   0.603  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.875   1.168   0.827  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.339  -0.080   0.643  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.085  -0.437   0.860  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.546  -1.173  -0.245  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.886   0.799   1.073  1.00  0.00           C  
HETATM   14  N1  UNL     1       3.297   0.517   1.294  1.00  0.00           N  
HETATM   15  C12 UNL     1       3.752   0.318   2.456  1.00  0.00           C  
HETATM   16  O3  UNL     1       2.751   0.399   3.495  1.00  0.00           O  
HETATM   17  C13 UNL     1       5.051   0.031   2.944  1.00  0.00           C  
HETATM   18  C14 UNL     1       6.128  -0.157   2.283  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.249  -0.138   0.848  1.00  0.00           C  
HETATM   20  C16 UNL     1       7.383   0.419   0.254  1.00  0.00           C  
HETATM   21  C17 UNL     1       7.632   0.355  -1.072  1.00  0.00           C  
HETATM   22  C18 UNL     1       6.720  -0.291  -1.871  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.595  -0.853  -1.327  1.00  0.00           C  
HETATM   24  C20 UNL     1       5.351  -0.781   0.047  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.199  -1.096   0.223  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.526  -0.842   0.007  1.00  0.00           C  
HETATM   27  H1  UNL     1      -7.028  -0.638  -3.849  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.500   0.025  -3.128  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.086  -1.651  -2.727  1.00  0.00           H  
HETATM   30  H4  UNL     1      -8.679   0.960  -2.991  1.00  0.00           H  
HETATM   31  H5  UNL     1      -8.996   1.021  -1.249  1.00  0.00           H  
HETATM   32  H6  UNL     1      -9.286  -0.499  -2.123  1.00  0.00           H  
HETATM   33  H7  UNL     1      -7.223   0.500   0.205  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.828  -0.781  -1.381  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.259  -1.196   0.287  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.557   2.445   0.778  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.218   1.964   1.149  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.156  -1.104   1.750  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.681  -2.140  -0.003  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.485   1.357   1.962  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.810   1.488   0.213  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.731   1.280   3.984  1.00  0.00           H  
HETATM   43  H17 UNL     1       5.173  -0.045   4.058  1.00  0.00           H  
HETATM   44  H18 UNL     1       7.103  -0.362   2.817  1.00  0.00           H  
HETATM   45  H19 UNL     1       8.081   0.920   0.911  1.00  0.00           H  
HETATM   46  H20 UNL     1       8.515   0.785  -1.557  1.00  0.00           H  
HETATM   47  H21 UNL     1       6.896  -0.356  -2.944  1.00  0.00           H  
HETATM   48  H22 UNL     1       4.856  -1.369  -1.929  1.00  0.00           H  
HETATM   49  H23 UNL     1       4.476  -1.319   0.401  1.00  0.00           H  
HETATM   50  H24 UNL     1      -0.809  -2.101   0.067  1.00  0.00           H  
HETATM   51  H25 UNL     1      -3.205  -1.640  -0.324  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    4    4
CONECT    3   30   31   32
CONECT    4    5   33
CONECT    5    6   34   35
CONECT    6    7
CONECT    7    8    8   26
CONECT    8    9   36
CONECT    9   10   10   37
CONECT   10   11   25
CONECT   11   12   13   38
CONECT   12   39
CONECT   13   14   40   41
CONECT   14   15   15
CONECT   15   16   17
CONECT   16   42
CONECT   17   18   18   43
CONECT   18   19   44
CONECT   19   20   20   24
CONECT   20   21   45
CONECT   21   22   22   46
CONECT   22   23   47
CONECT   23   24   24   48
CONECT   24   49
CONECT   25   26   26   50
CONECT   26   51
END

HMDB0030192
     RDKit          3D
Marmeline
 51 52  0  0  0  0  0  0  0  0999 V2000
   -6.4199   -0.6051   -2.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1923   -0.0427   -1.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5946    0.3828   -2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6397    0.0783   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322   -0.3584   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    0.6948   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622    0.4114    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    1.4224    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    1.1683    0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392   -0.0795    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -0.4373    0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455   -1.1733   -0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    0.7987    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    0.5173    1.2942 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    0.3185    2.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    0.3994    3.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0513    0.0309    2.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280   -0.1574    2.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495   -0.1378    0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3835    0.4187    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6323    0.3550   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203   -0.2911   -1.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946   -0.8529   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507   -0.7809    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -1.0964    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257   -0.8417    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0280   -0.6380   -3.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5004    0.0246   -3.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862   -1.6505   -2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6788    0.9601   -2.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9956    1.0210   -1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2862   -0.4992   -2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2227    0.4997    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277   -0.7807   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2587   -1.1962    0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574    2.4450    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    1.9642    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -1.1044    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806   -2.1396   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847    1.3573    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    1.4876    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    1.2800    3.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729   -0.0448    4.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1030   -0.3622    2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0813    0.9202    0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5150    0.7850   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960   -0.3556   -2.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558   -1.3690   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758   -1.3186    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -2.1011    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2046   -1.6399   -0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 10 25  1  0
 25 26  2  0
 26  7  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-2-Hydroxy-2-[4-(3,3-dimethylallyloxy)phenyl]ethylcinnamide	HMDB
N-Cinnamoyl-O-prenyloctopamine	HMDB
N-[2-Hydroxy-2-[4-[(3-methyl-2-butenyl)oxy]phenyl]ethyl]-3-phenyl-2-propenamide	HMDB
(2Z)-N-(2-Hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enimidate	HMDB

Chemical Formula

C₂₂H₂₅NO₃

Average Molecular Weight

351.4388

Monoisotopic Molecular Weight

351.183443671

IUPAC Name

(Z,2Z)-N-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylpropa-2-enimidic acid

Traditional Name

(Z,2Z)-N-(2-hydroxy-2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylpropa-2-enimidic acid

CAS Registry Number

81532-00-5

SMILES

CC(C)=CCOC1=CC=C(C=C1)C(O)C\N=C(/O)\C=C/C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H25NO3/c1-17(2)14-15-26-20-11-9-19(10-12-20)21(24)16-23-22(25)13-8-18-6-4-3-5-7-18/h3-14,21,24H,15-16H2,1-2H3,(H,23,25)/b13-8-

InChI Key

AQBWTILJYRVPPH-JYRVWZFOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Styrene
Alkyl aryl ether
Monocyclic benzene moiety
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic alcohol
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030192)

Cellular substructure

Membrane (HMDB: HMDB0030192)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030192)

Source

Endogenous

Endogenous (HMDB: HMDB0030192)

Plant

Plant (HMDB: HMDB0030192)

Exogenous

Food

Food (HMDB: HMDB0030192)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	159 - 161 °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	0.0022 g/L	ALOGPS
logP	4.27	ALOGPS
logP	4.67	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	7.7	ChemAxon
pKa (Strongest Basic)	4.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.05 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.46 m³·mol⁻¹	ChemAxon
Polarizability	39.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	184.991	30932474
DeepCCS	[M-H]-	182.633	30932474
DeepCCS	[M-2H]-	216.735	30932474
DeepCCS	[M+Na]+	192.375	30932474
AllCCS	[M+H]+	188.8	32859911
AllCCS	[M+H-H2O]+	185.9	32859911
AllCCS	[M+NH4]+	191.4	32859911
AllCCS	[M+Na]+	192.2	32859911
AllCCS	[M-H]-	190.5	32859911
AllCCS	[M+Na-2H]-	190.4	32859911
AllCCS	[M+HCOO]-	190.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Marmeline	CC(C)=CCOC1=CC=C(C=C1)C(O)C\N=C(/O)\C=C/C1=CC=CC=C1	4542.3	Standard polar	33892256
Marmeline	CC(C)=CCOC1=CC=C(C=C1)C(O)C\N=C(/O)\C=C/C1=CC=CC=C1	2881.5	Standard non polar	33892256
Marmeline	CC(C)=CCOC1=CC=C(C=C1)C(O)C\N=C(/O)\C=C/C1=CC=CC=C1	2984.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Marmeline,1TMS,isomer #1	CC(C)=CCOC1=CC=C(C(C/N=C(O)/C=C\C2=CC=CC=C2)O[Si](C)(C)C)C=C1	3087.1	Semi standard non polar	33892256
Marmeline,1TMS,isomer #2	CC(C)=CCOC1=CC=C(C(O)C/N=C(/C=C\C2=CC=CC=C2)O[Si](C)(C)C)C=C1	3094.1	Semi standard non polar	33892256
Marmeline,2TMS,isomer #1	CC(C)=CCOC1=CC=C(C(C/N=C(/C=C\C2=CC=CC=C2)O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3017.2	Semi standard non polar	33892256
Marmeline,1TBDMS,isomer #1	CC(C)=CCOC1=CC=C(C(C/N=C(O)/C=C\C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)C=C1	3319.0	Semi standard non polar	33892256
Marmeline,1TBDMS,isomer #2	CC(C)=CCOC1=CC=C(C(O)C/N=C(/C=C\C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)C=C1	3335.0	Semi standard non polar	33892256
Marmeline,2TBDMS,isomer #1	CC(C)=CCOC1=CC=C(C(C/N=C(/C=C\C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3456.4	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 - Marmeline GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ec-3911000000-afe24e0e1ea4b6802d90	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmeline GC-MS (2 TMS) - 70eV, Positive	splash10-01pk-6961800000-49cace1fb00f7449c038	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmeline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Marmeline 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 - Marmeline 10V, Positive-QTOF	splash10-0ul0-1197000000-56e3af93464c74263886	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmeline 20V, Positive-QTOF	splash10-0v4i-5591000000-56fbd0df89cbd5567dda	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmeline 40V, Positive-QTOF	splash10-0uxr-5910000000-d11dbe78e0497857b123	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmeline 10V, Negative-QTOF	splash10-0ue9-0339000000-cfe16ed007081840be41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmeline 20V, Negative-QTOF	splash10-0il1-2792000000-067e3fd27e75df900ff1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmeline 40V, Negative-QTOF	splash10-0f6y-4900000000-a0c5c81634024ad08c77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmeline 10V, Negative-QTOF	splash10-0gx0-0093000000-cc81104418296c4188eb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmeline 20V, Negative-QTOF	splash10-0w30-4974000000-31d11c0281980c6b7724	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmeline 40V, Negative-QTOF	splash10-0imi-3960000000-f5b2058b3285132c5516	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmeline 10V, Positive-QTOF	splash10-00lr-0594000000-2849649da5dc84a81594	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmeline 20V, Positive-QTOF	splash10-0gc0-3931000000-185439c5dd56f16f4c8f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Marmeline 40V, Positive-QTOF	splash10-0udl-5900000000-a2a0398989e6175f97e0	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002010

KNApSAcK ID

C00053997

Chemspider ID

35013158

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750977

PDB ID

Not Available

ChEBI ID

175495

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 Marmeline (HMDB0030192)

MOL for HMDB0030192 (Marmeline)

3D MOL for HMDB0030192 (Marmeline)

3D SDF for HMDB0030192 (Marmeline)

3D-SDF for HMDB0030192 (Marmeline)

PDB for HMDB0030192 (Marmeline)

3D PDB for HMDB0030192 (Marmeline)

SMILES for HMDB0030192 (Marmeline)

INCHI for HMDB0030192 (Marmeline)

Structure for HMDB0030192 (Marmeline)

3D Structure for HMDB0030192 (Marmeline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra