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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:26 UTC

Update Date

2022-03-07 02:52:31 UTC

HMDB ID

HMDB0030378

Secondary Accession Numbers

HMDB30378

Metabolite Identification

Common Name

(Z)-Narceine imide

Description

(Z)-Narceine imide belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Based on a literature review very few articles have been published on (Z)-Narceine imide.

Structure

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


  Mrv0541 05061305112D          

 31 34  0  0  0  0            999 V2000
    3.4990   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    6.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    6.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    3.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    4.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    4.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    4.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    4.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    3.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    5.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    5.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941    5.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 18 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  2  0  0  0  0
 21 17  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  2  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  2  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25  9  1  0  0  0  0
 26 23  1  0  0  0  0
 27  3  1  0  0  0  0
 27 17  1  0  0  0  0
 28  4  1  0  0  0  0
 28 20  1  0  0  0  0
 29  5  1  0  0  0  0
 29 21  1  0  0  0  0
 30 12  1  0  0  0  0
 30 18  1  0  0  0  0
 31 12  1  0  0  0  0
 31 22  1  0  0  0  0
M  END

HMDB0030378
     RDKit          3D
(Z)-Narceine imide
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.8862    3.3592   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257    2.0526   -0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    1.4724   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752    2.2218   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    1.6845   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802    0.4100   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -0.3516   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    0.1758   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -0.5740    0.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9197   -0.6502    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -1.6321    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -2.6568    0.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -1.6129    0.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -0.4097   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -0.0313   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -0.9310   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -0.5986    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    0.6880    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    1.7533    1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356    2.2857    0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372    3.2066   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465    2.7144   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835   -1.4169    1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019   -2.5791    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -2.9046   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -2.0793   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -2.4732   -1.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094   -3.3275   -1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -4.0837   -0.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -4.5203   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676   -3.5370    0.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866    3.5272   -2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9652    3.4647   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143    4.0582   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    3.2090   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283    2.2359   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1884   -0.6712    2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4871   -1.5995    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6775    0.1671    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -3.5506    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    0.9407   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717    0.5217    2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762    1.0801    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    1.4922    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    2.6221    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868    3.3609    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493    4.2156   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    2.9050   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8413    3.6423    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120    2.8582   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951    1.9311   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715   -1.1368    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -2.8244   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -3.8414   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263   -4.1978   -2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785   -4.5723   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616   -5.4924    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 17 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
  8  3  1  0
 26 16  1  0
 14  6  1  0
 31 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 30 56  1  0
 30 57  1  0
M  END


  Mrv0541 05061305112D          

 31 34  0  0  0  0            999 V2000
    3.4990   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    6.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    6.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    3.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    4.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    4.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    4.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    4.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1171    3.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.5396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    5.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    5.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941    5.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 18 10  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  2  0  0  0  0
 21 17  2  0  0  0  0
 21 19  1  0  0  0  0
 22 18  2  0  0  0  0
 22 20  1  0  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  2  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25  9  1  0  0  0  0
 26 23  1  0  0  0  0
 27  3  1  0  0  0  0
 27 17  1  0  0  0  0
 28  4  1  0  0  0  0
 28 20  1  0  0  0  0
 29  5  1  0  0  0  0
 29 21  1  0  0  0  0
 30 12  1  0  0  0  0
 30 18  1  0  0  0  0
 31 12  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030378

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C2=C(C=C1)\C(=C\C1=C(OC)C3=C(OCO3)C=C1CCN(C)C)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O6/c1-25(2)9-8-13-10-18-22(31-12-30-18)20(28-4)15(13)11-16-14-6-7-17(27-3)21(29-5)19(14)23(26)24-16/h6-7,10-11H,8-9,12H2,1-5H3,(H,24,26)/b16-11-

> <INCHI_KEY>
FNVOXTXQQPJYRS-WJDWOHSUSA-N

> <FORMULA>
C23H26N2O6

> <MOLECULAR_WEIGHT>
426.4623

> <EXACT_MASS>
426.179086574

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
46.316834754202866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z)-1-({6-[2-(dimethylamino)ethyl]-4-methoxy-2H-1,3-benzodioxol-5-yl}methylidene)-4,5-dimethoxy-1H-isoindol-3-ol

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
0.38658901792719275

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.334710896980464

> <JCHEM_PKA_STRONGEST_BASIC>
9.080927477985826

> <JCHEM_POLAR_SURFACE_AREA>
81.98000000000002

> <JCHEM_REFRACTIVITY>
118.09479999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-({6-[2-(dimethylamino)ethyl]-4-methoxy-2H-1,3-benzodioxol-5-yl}methylidene)-6,7-dimethoxyisoindol-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030378
     RDKit          3D
(Z)-Narceine imide
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.8862    3.3592   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257    2.0526   -0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    1.4724   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752    2.2218   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    1.6845   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802    0.4100   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -0.3516   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    0.1758   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -0.5740    0.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9197   -0.6502    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -1.6321    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -2.6568    0.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -1.6129    0.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -0.4097   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -0.0313   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -0.9310   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -0.5986    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    0.6880    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    1.7533    1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356    2.2857    0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372    3.2066   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465    2.7144   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835   -1.4169    1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019   -2.5791    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -2.9046   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -2.0793   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -2.4732   -1.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094   -3.3275   -1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -4.0837   -0.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -4.5203   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676   -3.5370    0.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866    3.5272   -2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9652    3.4647   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143    4.0582   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    3.2090   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283    2.2359   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1884   -0.6712    2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4871   -1.5995    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6775    0.1671    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -3.5506    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    0.9407   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717    0.5217    2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762    1.0801    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    1.4922    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    2.6221    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868    3.3609    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493    4.2156   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    2.9050   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8413    3.6423    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120    2.8582   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951    1.9311   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715   -1.1368    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -2.8244   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -3.8414   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263   -4.1978   -2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785   -4.5723   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616   -5.4924    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 17 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
  8  3  1  0
 26 16  1  0
 14  6  1  0
 31 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 30 56  1  0
 30 57  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       6.531  -2.547   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.865  -0.237   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.059  11.726   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197   6.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.016  11.222   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.950   6.508   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.981   7.652   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.198  -0.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.444   6.828   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.505   9.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.968   8.293   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.998   9.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.428   8.293   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       3.952   6.828   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       6.531  -1.007   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       3.523   9.538   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.535  10.261   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.522  10.902   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6    7   14                                                       
CONECT    7    6   17                                                       
CONECT    8    9   13                                                       
CONECT    9    8   25                                                       
CONECT   10   13   18                                                       
CONECT   11   15   16                                                       
CONECT   12   30   31                                                       
CONECT   13    8   10   15                                                  
CONECT   14    6   16   19                                                  
CONECT   15   11   13   20                                                  
CONECT   16   11   14   24                                                  
CONECT   17    7   21   27                                                  
CONECT   18   10   22   30                                                  
CONECT   19   14   21   23                                                  
CONECT   20   15   22   28                                                  
CONECT   21   17   19   29                                                  
CONECT   22   18   20   31                                                  
CONECT   23   19   24   26                                                  
CONECT   24   16   23                                                       
CONECT   25    1    2    9                                                  
CONECT   26   23                                                            
CONECT   27    3   17                                                       
CONECT   28    4   20                                                       
CONECT   29    5   21                                                       
CONECT   30   12   18                                                       
CONECT   31   12   22                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0030378
HETATM    1  C1  UNL     1       5.886   3.359  -1.289  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.626   2.053  -0.825  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.376   1.472  -0.707  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.275   2.222  -1.078  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.003   1.684  -0.970  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.880   0.410  -0.489  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.979  -0.352  -0.114  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.249   0.176  -0.221  1.00  0.00           C  
HETATM    9  O2  UNL     1       5.333  -0.574   0.147  1.00  0.00           O  
HETATM   10  C8  UNL     1       5.920  -0.650   1.408  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.434  -1.632   0.374  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.255  -2.657   0.838  1.00  0.00           O  
HETATM   13  N1  UNL     1       1.150  -1.613   0.292  1.00  0.00           N  
HETATM   14  C10 UNL     1       0.669  -0.410  -0.226  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.578  -0.031  -0.456  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.678  -0.931  -0.146  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.445  -0.599   0.977  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.318   0.688   1.730  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.258   1.753   1.319  1.00  0.00           C  
HETATM   20  N2  UNL     1      -3.236   2.286   0.048  1.00  0.00           N  
HETATM   21  C16 UNL     1      -2.237   3.207  -0.323  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.546   2.714  -0.413  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.483  -1.417   1.394  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.802  -2.579   0.727  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.054  -2.905  -0.376  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.988  -2.079  -0.820  1.00  0.00           C  
HETATM   27  O4  UNL     1      -1.303  -2.473  -1.938  1.00  0.00           O  
HETATM   28  C22 UNL     1      -0.209  -3.327  -1.939  1.00  0.00           C  
HETATM   29  O5  UNL     1      -3.540  -4.084  -0.876  1.00  0.00           O  
HETATM   30  C23 UNL     1      -4.618  -4.520  -0.045  1.00  0.00           C  
HETATM   31  O6  UNL     1      -4.768  -3.537   0.951  1.00  0.00           O  
HETATM   32  H1  UNL     1       5.287   3.527  -2.215  1.00  0.00           H  
HETATM   33  H2  UNL     1       6.965   3.465  -1.539  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.614   4.058  -0.457  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.428   3.209  -1.440  1.00  0.00           H  
HETATM   36  H5  UNL     1       1.128   2.236  -1.248  1.00  0.00           H  
HETATM   37  H6  UNL     1       5.188  -0.671   2.247  1.00  0.00           H  
HETATM   38  H7  UNL     1       6.487  -1.599   1.463  1.00  0.00           H  
HETATM   39  H8  UNL     1       6.677   0.167   1.578  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.308  -3.551   0.321  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.713   0.941  -0.886  1.00  0.00           H  
HETATM   42  H11 UNL     1      -2.372   0.522   2.836  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.276   1.080   1.510  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.331   1.492   1.628  1.00  0.00           H  
HETATM   45  H14 UNL     1      -3.062   2.622   2.060  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.487   3.361   0.474  1.00  0.00           H  
HETATM   47  H16 UNL     1      -2.749   4.216  -0.554  1.00  0.00           H  
HETATM   48  H17 UNL     1      -1.701   2.905  -1.245  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.841   3.642   0.088  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.512   2.858  -1.512  1.00  0.00           H  
HETATM   51  H20 UNL     1      -5.295   1.931  -0.108  1.00  0.00           H  
HETATM   52  H21 UNL     1      -4.071  -1.137   2.277  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.746  -2.824  -2.241  1.00  0.00           H  
HETATM   54  H23 UNL     1      -0.024  -3.841  -0.949  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.426  -4.198  -2.643  1.00  0.00           H  
HETATM   56  H25 UNL     1      -5.578  -4.572  -0.599  1.00  0.00           H  
HETATM   57  H26 UNL     1      -4.362  -5.492   0.444  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   35
CONECT    5    6    6   36
CONECT    6    7   14
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10
CONECT   10   37   38   39
CONECT   11   12   13   13
CONECT   12   40
CONECT   13   14
CONECT   14   15   15
CONECT   15   16   41
CONECT   16   17   17   26
CONECT   17   18   23
CONECT   18   19   42   43
CONECT   19   20   44   45
CONECT   20   21   22
CONECT   21   46   47   48
CONECT   22   49   50   51
CONECT   23   24   24   52
CONECT   24   25   31
CONECT   25   26   26   29
CONECT   26   27
CONECT   27   28
CONECT   28   53   54   55
CONECT   29   30
CONECT   30   31   56   57
END

HMDB0030378
     RDKit          3D
(Z)-Narceine imide
 57 60  0  0  0  0  0  0  0  0999 V2000
    5.8862    3.3592   -1.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257    2.0526   -0.8247 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    1.4724   -0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752    2.2218   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    1.6845   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802    0.4100   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9794   -0.3516   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2492    0.1758   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -0.5740    0.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9197   -0.6502    1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338   -1.6321    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -2.6568    0.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -1.6129    0.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692   -0.4097   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -0.0313   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -0.9310   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4450   -0.5986    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181    0.6880    1.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    1.7533    1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356    2.2857    0.0477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372    3.2066   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465    2.7144   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835   -1.4169    1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8019   -2.5791    0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542   -2.9046   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -2.0793   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -2.4732   -1.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094   -3.3275   -1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403   -4.0837   -0.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -4.5203   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7676   -3.5370    0.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866    3.5272   -2.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9652    3.4647   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143    4.0582   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    3.2090   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283    2.2359   -1.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1884   -0.6712    2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4871   -1.5995    1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6775    0.1671    1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -3.5506    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125    0.9407   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717    0.5217    2.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762    1.0801    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    1.4922    1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    2.6221    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868    3.3609    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493    4.2156   -0.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    2.9050   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8413    3.6423    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120    2.8582   -1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951    1.9311   -0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715   -1.1368    2.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464   -2.8244   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240   -3.8414   -0.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263   -4.1978   -2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785   -4.5723   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616   -5.4924    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 17 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
  8  3  1  0
 26 16  1  0
 14  6  1  0
 31 24  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 15 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 30 56  1  0
 30 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Narceine imide	HMDB

Chemical Formula

C₂₃H₂₆N₂O₆

Average Molecular Weight

426.4623

Monoisotopic Molecular Weight

426.179086574

IUPAC Name

(1Z)-1-({6-[2-(dimethylamino)ethyl]-4-methoxy-2H-1,3-benzodioxol-5-yl}methylidene)-4,5-dimethoxy-1H-isoindol-3-ol

Traditional Name

(3Z)-3-({6-[2-(dimethylamino)ethyl]-4-methoxy-2H-1,3-benzodioxol-5-yl}methylidene)-6,7-dimethoxyisoindol-1-ol

CAS Registry Number

55968-77-9

SMILES

COC1=C(OC)C2=C(C=C1)\C(=C\C1=C(OC)C3=C(OCO3)C=C1CCN(C)C)N=C2O

InChI Identifier

InChI=1S/C23H26N2O6/c1-25(2)9-8-13-10-18-22(31-12-30-18)20(28-4)15(13)11-16-14-6-7-17(27-3)21(29-5)19(14)23(26)24-16/h6-7,10-11H,8-9,12H2,1-5H3,(H,24,26)/b16-11-

InChI Key

FNVOXTXQQPJYRS-WJDWOHSUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
Benzodioxole
Isoindole
Phenethylamine
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Lactam
Acetal
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030378)
Cytoplasm (HMDB: HMDB0030378)

Source

Endogenous

Endogenous (HMDB: HMDB0030378)

Exogenous

Food

Food (HMDB: HMDB0030378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	151 - 152 °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	0.047 g/L	ALOGPS
logP	2.29	ALOGPS
logP	0.39	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.33	ChemAxon
pKa (Strongest Basic)	9.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	118.09 m³·mol⁻¹	ChemAxon
Polarizability	46.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	196.953	30932474
DeepCCS	[M-H]-	194.595	30932474
DeepCCS	[M-2H]-	228.06	30932474
DeepCCS	[M+Na]+	203.289	30932474
AllCCS	[M+H]+	201.5	32859911
AllCCS	[M+H-H2O]+	198.9	32859911
AllCCS	[M+NH4]+	203.8	32859911
AllCCS	[M+Na]+	204.5	32859911
AllCCS	[M-H]-	207.3	32859911
AllCCS	[M+Na-2H]-	207.7	32859911
AllCCS	[M+HCOO]-	208.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(Z)-Narceine imide	COC1=C(OC)C2=C(C=C1)\C(=C\C1=C(OC)C3=C(OCO3)C=C1CCN(C)C)N=C2O	4555.1	Standard polar	33892256
(Z)-Narceine imide	COC1=C(OC)C2=C(C=C1)\C(=C\C1=C(OC)C3=C(OCO3)C=C1CCN(C)C)N=C2O	3262.4	Standard non polar	33892256
(Z)-Narceine imide	COC1=C(OC)C2=C(C=C1)\C(=C\C1=C(OC)C3=C(OCO3)C=C1CCN(C)C)N=C2O	3461.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(Z)-Narceine imide,1TMS,isomer #1	COC1=CC=C2/C(=C/C3=C(CCN(C)C)C=C4OCOC4=C3OC)N=C(O[Si](C)(C)C)C2=C1OC	3260.2	Semi standard non polar	33892256
(Z)-Narceine imide,1TBDMS,isomer #1	COC1=CC=C2/C(=C/C3=C(CCN(C)C)C=C4OCOC4=C3OC)N=C(O[Si](C)(C)C(C)(C)C)C2=C1OC	3441.6	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 - (Z)-Narceine imide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5a-5219300000-59b6062ba35894a7f8f1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-Narceine imide GC-MS (1 TMS) - 70eV, Positive	splash10-0a59-4000900000-29ee1d5f09aace8eb416	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-Narceine imide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (Z)-Narceine imide 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 - (Z)-Narceine imide 10V, Positive-QTOF	splash10-004i-0014900000-73600292604d86d64270	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Narceine imide 20V, Positive-QTOF	splash10-003r-0229500000-9147214e6b47c9c50125	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Narceine imide 40V, Positive-QTOF	splash10-0006-0983000000-e570127bfea4d708c7cd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Narceine imide 10V, Negative-QTOF	splash10-004i-0000900000-ce82e5d09b501452ec9f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Narceine imide 20V, Negative-QTOF	splash10-056r-2006900000-f5068857f58cfd395f7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Narceine imide 40V, Negative-QTOF	splash10-0006-9305000000-46003a2a72f7176ce808	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Narceine imide 10V, Negative-QTOF	splash10-004i-0000900000-b612cac106607b02f8f2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Narceine imide 20V, Negative-QTOF	splash10-0fba-0009400000-d7545839ac531637563b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Narceine imide 40V, Negative-QTOF	splash10-0fni-0009200000-b2a3238a018d1cae0abf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Narceine imide 10V, Positive-QTOF	splash10-004i-0001900000-1f32b7527fda94cf565d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Narceine imide 20V, Positive-QTOF	splash10-0059-0009400000-831d138d9dd91e8c9654	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (Z)-Narceine imide 40V, Positive-QTOF	splash10-0a4i-8019100000-2c365aadf2ed17296586	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002228

KNApSAcK ID

Not Available

Chemspider ID

4573058

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5459241

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (Z)-Narceine imide (HMDB0030378)

MOL for HMDB0030378 ((Z)-Narceine imide)

3D MOL for HMDB0030378 ((Z)-Narceine imide)

3D SDF for HMDB0030378 ((Z)-Narceine imide)

3D-SDF for HMDB0030378 ((Z)-Narceine imide)

PDB for HMDB0030378 ((Z)-Narceine imide)

3D PDB for HMDB0030378 ((Z)-Narceine imide)

SMILES for HMDB0030378 ((Z)-Narceine imide)

INCHI for HMDB0030378 ((Z)-Narceine imide)

Structure for HMDB0030378 ((Z)-Narceine imide)

3D Structure for HMDB0030378 ((Z)-Narceine imide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra