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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:06:49 UTC

Update Date

2022-03-07 02:56:38 UTC

HMDB ID

HMDB0040552

Secondary Accession Numbers

HMDB40552

Metabolite Identification

Common Name

Adlumidiceine

Description

Adlumidiceine belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on Adlumidiceine.

Structure

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


  Mrv0541 05061311562D          

 29 32  0  0  0  0            999 V2000
   11.8526    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4156   -3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7512   -3.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5952   -3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22  6  1  0  0  0  0
 23 15  2  0  0  0  0
 24 21  1  0  0  0  0
 25 21  2  0  0  0  0
 26 11  1  0  0  0  0
 26 16  1  0  0  0  0
 27 10  1  0  0  0  0
 27 17  1  0  0  0  0
 28 10  1  0  0  0  0
 28 18  1  0  0  0  0
 29 11  1  0  0  0  0
 29 20  1  0  0  0  0
M  END

HMDB0040552
     RDKit          3D
Adlumidiceine
 50 53  0  0  0  0  0  0  0  0999 V2000
   -4.4456   -2.1604    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -1.9824   -0.4016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672   -1.3040   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -2.0213    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -0.8781    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024    0.4568    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    1.2220    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    2.4583    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    2.9952   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    2.2409   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    0.9834   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    0.3134   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    0.4901    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    1.1948    1.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -0.1765    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -1.0407   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255   -1.6954   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556   -1.5250   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682   -0.6862    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -0.0230    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.8572    2.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    2.0550    1.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    0.4041    3.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516   -0.6922    1.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007   -1.1364    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4593   -2.0374   -0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386    4.2413   -1.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    4.3563   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786    3.3951    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425   -1.2542    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -2.9001    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418   -2.6503    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656   -2.0787   -2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120   -0.7295   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -0.6305   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -2.9654    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -2.2185   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -1.0731    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.9248    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068    0.8390    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    2.6402   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    0.7588   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -0.7579   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984   -1.1568   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242   -2.3456   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816   -0.4735    3.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9427   -1.6659    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333   -0.2477    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    5.3973   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169    4.1322   -1.7316 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
  7  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  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 28 29  1  0
 11  6  1  0
 20 15  1  0
 29  8  1  0
 26 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 10 41  1  0
 12 42  1  0
 12 43  1  0
 16 44  1  0
 17 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 28 49  1  0
 28 50  1  0
M  END


  Mrv0541 05061311562D          

 29 32  0  0  0  0            999 V2000
   11.8526    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4156   -3.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7512   -3.0270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5952   -3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 15  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22  6  1  0  0  0  0
 23 15  2  0  0  0  0
 24 21  1  0  0  0  0
 25 21  2  0  0  0  0
 26 11  1  0  0  0  0
 26 16  1  0  0  0  0
 27 10  1  0  0  0  0
 27 17  1  0  0  0  0
 28 10  1  0  0  0  0
 28 18  1  0  0  0  0
 29 11  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040552

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCC1=CC2=C(OCO2)C=C1CC(=O)C1=C(C(O)=O)C2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO7/c1-22(2)6-5-12-8-17-18(28-10-27-17)9-13(12)7-15(23)14-3-4-16-20(29-11-26-16)19(14)21(24)25/h3-4,8-9H,5-7,10-11H2,1-2H3,(H,24,25)

> <INCHI_KEY>
ZWRGIDKDYJXLHP-UHFFFAOYSA-N

> <FORMULA>
C21H21NO7

> <MOLECULAR_WEIGHT>
399.3939

> <EXACT_MASS>
399.131802031

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.88083883509271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
-0.2314369366905803

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.042707485670444

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.429020810691629

> <JCHEM_PKA_STRONGEST_BASIC>
8.39487112351728

> <JCHEM_POLAR_SURFACE_AREA>
94.53000000000002

> <JCHEM_REFRACTIVITY>
103.27039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040552
     RDKit          3D
Adlumidiceine
 50 53  0  0  0  0  0  0  0  0999 V2000
   -4.4456   -2.1604    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -1.9824   -0.4016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672   -1.3040   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -2.0213    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -0.8781    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024    0.4568    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    1.2220    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    2.4583    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    2.9952   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    2.2409   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    0.9834   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    0.3134   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    0.4901    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    1.1948    1.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -0.1765    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -1.0407   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255   -1.6954   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556   -1.5250   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682   -0.6862    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -0.0230    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.8572    2.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    2.0550    1.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    0.4041    3.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516   -0.6922    1.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007   -1.1364    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4593   -2.0374   -0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386    4.2413   -1.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    4.3563   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786    3.3951    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425   -1.2542    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -2.9001    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418   -2.6503    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656   -2.0787   -2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120   -0.7295   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -0.6305   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -2.9654    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -2.2185   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -1.0731    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.9248    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068    0.8390    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    2.6402   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    0.7588   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -0.7579   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984   -1.1568   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242   -2.3456   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816   -0.4735    3.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9427   -1.6659    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333   -0.2477    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    5.3973   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169    4.1322   -1.7316 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
  7  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  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 28 29  1  0
 11  6  1  0
 20 15  1  0
 29  8  1  0
 26 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 10 41  1  0
 12 42  1  0
 12 43  1  0
 16 44  1  0
 17 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 28 49  1  0
 28 50  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      22.125   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.457   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.123  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.789   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.457  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.791   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.790  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.791  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.124  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.309  -7.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.086  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.457  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.124  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.123  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.456  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.455  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.791  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.457  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.789  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.455  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.789  -4.620   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      20.791   1.540   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      15.456  -4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.455  -5.390   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.123  -5.390   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       9.991  -0.294   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      21.936  -5.650   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      19.778  -6.896   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.991  -2.786   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3    4   14                                                       
CONECT    4    3   16                                                       
CONECT    5    6   12                                                       
CONECT    6    5   22                                                       
CONECT    7   13   15                                                       
CONECT    8   12   17                                                       
CONECT    9   13   18                                                       
CONECT   10   27   28                                                       
CONECT   11   26   29                                                       
CONECT   12    5    8   13                                                  
CONECT   13    7    9   12                                                  
CONECT   14    3   15   19                                                  
CONECT   15    7   14   23                                                  
CONECT   16    4   20   26                                                  
CONECT   17    8   18   27                                                  
CONECT   18    9   17   28                                                  
CONECT   19   14   20   21                                                  
CONECT   20   16   19   29                                                  
CONECT   21   19   24   25                                                  
CONECT   22    1    2    6                                                  
CONECT   23   15                                                            
CONECT   24   21                                                            
CONECT   25   21                                                            
CONECT   26   11   16                                                       
CONECT   27   10   17                                                       
CONECT   28   10   18                                                       
CONECT   29   11   20                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0040552
HETATM    1  C1  UNL     1      -4.446  -2.160   0.528  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.403  -1.982  -0.402  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.667  -1.304  -1.611  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.062  -2.021   0.068  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.661  -0.878   0.953  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.802   0.457   0.365  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.957   1.222   0.641  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.161   2.458   0.074  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.234   2.995  -0.792  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.100   2.241  -1.058  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.887   0.983  -0.482  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.368   0.313  -0.803  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.427   0.490   0.225  1.00  0.00           C  
HETATM   14  O1  UNL     1       1.216   1.195   1.215  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.692  -0.177   0.035  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.918  -1.041  -1.044  1.00  0.00           C  
HETATM   17  C15 UNL     1       4.126  -1.695  -1.209  1.00  0.00           C  
HETATM   18  C16 UNL     1       5.156  -1.525  -0.320  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.968  -0.686   0.745  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.749  -0.023   0.915  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.637   0.857   2.056  1.00  0.00           C  
HETATM   22  O2  UNL     1       3.970   2.055   1.932  1.00  0.00           O  
HETATM   23  O3  UNL     1       3.177   0.404   3.270  1.00  0.00           O  
HETATM   24  O4  UNL     1       6.152  -0.692   1.479  1.00  0.00           O  
HETATM   25  C20 UNL     1       7.201  -1.136   0.600  1.00  0.00           C  
HETATM   26  O5  UNL     1       6.459  -2.037  -0.220  1.00  0.00           O  
HETATM   27  O6  UNL     1      -2.639   4.241  -1.247  1.00  0.00           O  
HETATM   28  C21 UNL     1      -3.992   4.356  -0.852  1.00  0.00           C  
HETATM   29  O7  UNL     1      -4.179   3.395   0.173  1.00  0.00           O  
HETATM   30  H1  UNL     1      -5.043  -1.254   0.749  1.00  0.00           H  
HETATM   31  H2  UNL     1      -5.171  -2.900   0.073  1.00  0.00           H  
HETATM   32  H3  UNL     1      -4.042  -2.650   1.427  1.00  0.00           H  
HETATM   33  H4  UNL     1      -3.666  -2.079  -2.437  1.00  0.00           H  
HETATM   34  H5  UNL     1      -4.612  -0.730  -1.645  1.00  0.00           H  
HETATM   35  H6  UNL     1      -2.817  -0.630  -1.855  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.997  -2.965   0.709  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.410  -2.219  -0.784  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.659  -1.073   1.381  1.00  0.00           H  
HETATM   39  H10 UNL     1      -2.350  -0.925   1.853  1.00  0.00           H  
HETATM   40  H11 UNL     1      -3.707   0.839   1.312  1.00  0.00           H  
HETATM   41  H12 UNL     1      -0.362   2.640  -1.736  1.00  0.00           H  
HETATM   42  H13 UNL     1       0.846   0.759  -1.743  1.00  0.00           H  
HETATM   43  H14 UNL     1       0.270  -0.758  -1.073  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.098  -1.157  -1.736  1.00  0.00           H  
HETATM   45  H16 UNL     1       4.224  -2.346  -2.060  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.682  -0.473   3.305  1.00  0.00           H  
HETATM   47  H18 UNL     1       7.943  -1.666   1.192  1.00  0.00           H  
HETATM   48  H19 UNL     1       7.533  -0.248   0.061  1.00  0.00           H  
HETATM   49  H20 UNL     1      -4.169   5.397  -0.498  1.00  0.00           H  
HETATM   50  H21 UNL     1      -4.617   4.132  -1.732  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    4
CONECT    3   33   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7    7   11
CONECT    7    8   40
CONECT    8    9    9   29
CONECT    9   10   27
CONECT   10   11   11   41
CONECT   11   12
CONECT   12   13   42   43
CONECT   13   14   14   15
CONECT   15   16   16   20
CONECT   16   17   44
CONECT   17   18   18   45
CONECT   18   19   26
CONECT   19   20   20   24
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   46
CONECT   24   25
CONECT   25   26   47   48
CONECT   27   28
CONECT   28   29   49   50
END

HMDB0040552
     RDKit          3D
Adlumidiceine
 50 53  0  0  0  0  0  0  0  0999 V2000
   -4.4456   -2.1604    0.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -1.9824   -0.4016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6672   -1.3040   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -2.0213    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -0.8781    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8024    0.4568    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573    1.2220    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    2.4583    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    2.9952   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    2.2409   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8871    0.9834   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    0.3134   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    0.4901    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    1.1948    1.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6921   -0.1765    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -1.0407   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1255   -1.6954   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1556   -1.5250   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9682   -0.6862    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -0.0230    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.8572    2.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    2.0550    1.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    0.4041    3.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516   -0.6922    1.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2007   -1.1364    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4593   -2.0374   -0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386    4.2413   -1.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    4.3563   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1786    3.3951    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0425   -1.2542    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -2.9001    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418   -2.6503    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656   -2.0787   -2.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6120   -0.7295   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -0.6305   -1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -2.9654    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -2.2185   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -1.0731    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.9248    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068    0.8390    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    2.6402   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458    0.7588   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -0.7579   -1.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0984   -1.1568   -1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242   -2.3456   -2.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816   -0.4735    3.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9427   -1.6659    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333   -0.2477    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    5.3973   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169    4.1322   -1.7316 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
  7  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  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 28 29  1  0
 11  6  1  0
 20 15  1  0
 29  8  1  0
 26 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
 10 41  1  0
 12 42  1  0
 12 43  1  0
 16 44  1  0
 17 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 28 49  1  0
 28 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-[[6-[2-(dimethylamino)Ethyl]-1,3-benzodioxol-5-yl]acetyl]-1,3-benzodioxole-4-carboxylic acid, 9ci	HMDB
5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylate	Generator

Chemical Formula

C₂₁H₂₁NO₇

Average Molecular Weight

399.3939

Monoisotopic Molecular Weight

399.131802031

IUPAC Name

5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylic acid

Traditional Name

5-(2-{6-[2-(dimethylamino)ethyl]-2H-1,3-benzodioxol-5-yl}acetyl)-2H-1,3-benzodioxole-4-carboxylic acid

CAS Registry Number

51059-65-5

SMILES

CN(C)CCC1=CC2=C(OCO2)C=C1CC(=O)C1=C(C(O)=O)C2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C21H21NO7/c1-22(2)6-5-12-8-17-18(28-10-27-17)9-13(12)7-15(23)14-3-4-16-20(29-11-26-16)19(14)21(24)25/h3-4,8-9H,5-7,10-11H2,1-2H3,(H,24,25)

InChI Key

ZWRGIDKDYJXLHP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Benzodioxole
Phenethylamine
Aryl ketone
Aryl alkyl ketone
Aralkylamine
Benzenoid
Amino acid or derivatives
Ketone
Tertiary amine
Tertiary aliphatic amine
Amino acid
Acetal
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	244 - 246 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	32.98 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	1.65	ALOGPS
logP	-0.23	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	94.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.27 m³·mol⁻¹	ChemAxon
Polarizability	40.88 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
DarkChem	[M+H]+	194.544	31661259
DarkChem	[M-H]-	192.737	31661259
DeepCCS	[M+H]+	195.253	30932474
DeepCCS	[M-H]-	192.895	30932474
DeepCCS	[M-2H]-	227.014	30932474
DeepCCS	[M+Na]+	202.242	30932474
AllCCS	[M+H]+	192.8	32859911
AllCCS	[M+H-H2O]+	190.0	32859911
AllCCS	[M+NH4]+	195.3	32859911
AllCCS	[M+Na]+	196.0	32859911
AllCCS	[M-H]-	196.7	32859911
AllCCS	[M+Na-2H]-	196.6	32859911
AllCCS	[M+HCOO]-	196.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Adlumidiceine	CN(C)CCC1=CC2=C(OCO2)C=C1CC(=O)C1=C(C(O)=O)C2=C(OCO2)C=C1	4437.4	Standard polar	33892256
Adlumidiceine	CN(C)CCC1=CC2=C(OCO2)C=C1CC(=O)C1=C(C(O)=O)C2=C(OCO2)C=C1	3018.8	Standard non polar	33892256
Adlumidiceine	CN(C)CCC1=CC2=C(OCO2)C=C1CC(=O)C1=C(C(O)=O)C2=C(OCO2)C=C1	3422.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Adlumidiceine,1TMS,isomer #1	CN(C)CCC1=CC2=C(C=C1CC(=O)C1=CC=C3OCOC3=C1C(=O)O[Si](C)(C)C)OCO2	3165.8	Semi standard non polar	33892256
Adlumidiceine,1TBDMS,isomer #1	CN(C)CCC1=CC2=C(C=C1CC(=O)C1=CC=C3OCOC3=C1C(=O)O[Si](C)(C)C(C)(C)C)OCO2	3381.4	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 - Adlumidiceine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9814000000-bbe3dbbb57aa125870c5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adlumidiceine GC-MS (1 TMS) - 70eV, Positive	splash10-0aor-9081400000-97a55f4e45d6c8607b11	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adlumidiceine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adlumidiceine 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 - Adlumidiceine 10V, Positive-QTOF	splash10-0ue9-0109300000-1d991c45ec584e2e0ef2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adlumidiceine 20V, Positive-QTOF	splash10-052f-1917000000-d70d2ce3801b285396e9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adlumidiceine 40V, Positive-QTOF	splash10-0007-0901000000-0459ad44bb162c4ee6e8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adlumidiceine 10V, Negative-QTOF	splash10-0f6t-0009000000-7ec7b5f0ba44f55f18c3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adlumidiceine 20V, Negative-QTOF	splash10-0udi-0109000000-87bc3b5e28063d85fb74	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adlumidiceine 40V, Negative-QTOF	splash10-075j-2449000000-447f37c315814e4157cb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adlumidiceine 10V, Negative-QTOF	splash10-0k92-0009000000-f3088e7b8f04c6593145	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adlumidiceine 20V, Negative-QTOF	splash10-0002-0009000000-a5e85de0d329b6b4c9a7	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adlumidiceine 40V, Negative-QTOF	splash10-00dl-2529000000-07f124bc406639f8f0dc	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adlumidiceine 10V, Positive-QTOF	splash10-0udi-0009800000-4d33e5c9630dafbce47b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adlumidiceine 20V, Positive-QTOF	splash10-052r-0109000000-76391d0da443775eec51	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adlumidiceine 40V, Positive-QTOF	splash10-01ot-1923000000-8758c9604ab41474c536	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

FDB020327

KNApSAcK ID

C00027269

Chemspider ID

30777492

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12866383

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1884321

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 Adlumidiceine (HMDB0040552)

MOL for HMDB0040552 (Adlumidiceine)

3D MOL for HMDB0040552 (Adlumidiceine)

3D SDF for HMDB0040552 (Adlumidiceine)

3D-SDF for HMDB0040552 (Adlumidiceine)

PDB for HMDB0040552 (Adlumidiceine)

3D PDB for HMDB0040552 (Adlumidiceine)

SMILES for HMDB0040552 (Adlumidiceine)

INCHI for HMDB0040552 (Adlumidiceine)

Structure for HMDB0040552 (Adlumidiceine)

3D Structure for HMDB0040552 (Adlumidiceine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra