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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:46 UTC

Update Date

2022-03-07 02:52:33 UTC

HMDB ID

HMDB0030435

Secondary Accession Numbers

HMDB30435

Metabolite Identification

Common Name

Simulansamide

Description

Simulansamide belongs to the class of organic compounds known as secobenzophenanthridine alkaloids. These are alkaloids containing a secobenzophenanthridine skeleton. Based on a literature review very few articles have been published on Simulansamide.

Structure

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


  Mrv0541 05061305132D          

 29 31  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  8  2  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 15  2  0  0  0  0
 22 17  2  0  0  0  0
 22 21  1  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 23 20  1  0  0  0  0
 24 12  2  0  0  0  0
 25 21  1  0  0  0  0
 26  2  1  0  0  0  0
 26 17  1  0  0  0  0
 27  3  1  0  0  0  0
 27 18  1  0  0  0  0
 28  4  1  0  0  0  0
 28 19  1  0  0  0  0
 29  5  1  0  0  0  0
 29 22  1  0  0  0  0
M  END

HMDB0030435
     RDKit          3D
Simulansamide
 52 54  0  0  0  0  0  0  0  0999 V2000
   -6.4651   -1.3753    2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0361   -0.5748    0.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7050   -0.4524    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435   -1.1106    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -1.0040    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -1.6646    1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -1.5244    1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -0.7258    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072   -0.6341    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -0.8431   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   -0.7750   -1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457   -0.4939   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154   -0.4163   -0.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762   -0.6439   -1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -0.2771    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043    0.0092    1.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    1.3979    2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241   -0.3504    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -0.1241    2.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352   -0.0673   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945    0.7522   -1.3486 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616    1.9729   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955    0.5307   -2.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086   -0.4719   -3.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -0.2104    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    0.4404   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088    0.3291   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563    1.0208   -1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    1.8270   -2.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1745   -2.4249    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5806   -1.2687    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0181   -0.9651    2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -1.7498    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -2.2924    2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -2.0342    2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -1.0821   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -0.9473   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    0.0546   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551   -1.6900   -2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3781   -0.5850   -1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9279    1.5473    2.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345    1.7848    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    1.8729    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    0.0844    3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    2.8473   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    2.1326   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    1.8346   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    1.2574   -3.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    1.0608   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950    2.6550   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780    2.1602   -2.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456    1.2071   -2.8906 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 20 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 25  5  1  0
 18  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
M  END


  Mrv0541 05061305132D          

 29 31  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  8  2  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 15  2  0  0  0  0
 22 17  2  0  0  0  0
 22 21  1  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 23 20  1  0  0  0  0
 24 12  2  0  0  0  0
 25 21  1  0  0  0  0
 26  2  1  0  0  0  0
 26 17  1  0  0  0  0
 27  3  1  0  0  0  0
 27 18  1  0  0  0  0
 28  4  1  0  0  0  0
 28 19  1  0  0  0  0
 29  5  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030435

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C2C(C=CC(C3=C(O)C(OC)=C(OC)C=C3)=C2N(C)C=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23NO6/c1-23(12-24)20-14(15-8-9-17(26-2)22(29-5)21(15)25)7-6-13-10-18(27-3)19(28-4)11-16(13)20/h6-12,25H,1-5H3

> <INCHI_KEY>
QNIQCCMVUPVMMU-UHFFFAOYSA-N

> <FORMULA>
C22H23NO6

> <MOLECULAR_WEIGHT>
397.4211

> <EXACT_MASS>
397.152537473

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.867997204539385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(2-hydroxy-3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalen-1-yl]-N-methylformamide

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.728775278333333

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.560521876870073

> <JCHEM_PKA_STRONGEST_BASIC>
-3.81352951945763

> <JCHEM_POLAR_SURFACE_AREA>
77.46000000000002

> <JCHEM_REFRACTIVITY>
108.96649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(2-hydroxy-3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalen-1-yl]-N-methylformamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030435
     RDKit          3D
Simulansamide
 52 54  0  0  0  0  0  0  0  0999 V2000
   -6.4651   -1.3753    2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0361   -0.5748    0.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7050   -0.4524    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435   -1.1106    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -1.0040    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -1.6646    1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -1.5244    1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -0.7258    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072   -0.6341    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -0.8431   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   -0.7750   -1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457   -0.4939   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154   -0.4163   -0.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762   -0.6439   -1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -0.2771    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043    0.0092    1.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    1.3979    2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241   -0.3504    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -0.1241    2.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352   -0.0673   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945    0.7522   -1.3486 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616    1.9729   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955    0.5307   -2.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086   -0.4719   -3.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -0.2104    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    0.4404   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088    0.3291   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563    1.0208   -1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    1.8270   -2.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1745   -2.4249    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5806   -1.2687    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0181   -0.9651    2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -1.7498    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -2.2924    2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -2.0342    2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -1.0821   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -0.9473   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    0.0546   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551   -1.6900   -2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3781   -0.5850   -1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9279    1.5473    2.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345    1.7848    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    1.8729    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    0.0844    3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    2.8473   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    2.1326   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    1.8346   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    1.2574   -3.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    1.0608   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950    2.6550   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780    2.1602   -2.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456    1.2071   -2.8906 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 20 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 25  5  1  0
 18  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  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       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6    7   13                                                       
CONECT    7    6   14                                                       
CONECT    8    9   15                                                       
CONECT    9    8   17                                                       
CONECT   10   13   18                                                       
CONECT   11   16   19                                                       
CONECT   12   23   24                                                       
CONECT   13    6   10   16                                                  
CONECT   14    7   15   20                                                  
CONECT   15    8   14   21                                                  
CONECT   16   11   13   20                                                  
CONECT   17    9   22   26                                                  
CONECT   18   10   19   27                                                  
CONECT   19   11   18   28                                                  
CONECT   20   14   16   23                                                  
CONECT   21   15   22   25                                                  
CONECT   22   17   21   29                                                  
CONECT   23    1   12   20                                                  
CONECT   24   12                                                            
CONECT   25   21                                                            
CONECT   26    2   17                                                       
CONECT   27    3   18                                                       
CONECT   28    4   19                                                       
CONECT   29    5   22                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0030435
HETATM    1  C1  UNL     1      -6.465  -1.375   2.060  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.036  -0.575   0.985  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.705  -0.452   0.678  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.743  -1.111   1.414  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.394  -1.004   1.124  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.446  -1.665   1.875  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.124  -1.524   1.555  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.297  -0.726   0.481  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.707  -0.634   0.202  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.207  -0.843  -1.057  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.563  -0.775  -1.337  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.446  -0.494  -0.345  1.00  0.00           C  
HETATM   13  O2  UNL     1       5.815  -0.416  -0.584  1.00  0.00           O  
HETATM   14  C12 UNL     1       6.276  -0.644  -1.923  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.983  -0.277   0.939  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.904   0.009   1.940  1.00  0.00           O  
HETATM   17  C14 UNL     1       5.208   1.398   2.141  1.00  0.00           C  
HETATM   18  C15 UNL     1       2.624  -0.350   1.192  1.00  0.00           C  
HETATM   19  O4  UNL     1       2.194  -0.124   2.510  1.00  0.00           O  
HETATM   20  C16 UNL     1      -0.635  -0.067  -0.269  1.00  0.00           C  
HETATM   21  N1  UNL     1      -0.295   0.752  -1.349  1.00  0.00           N  
HETATM   22  C17 UNL     1       0.462   1.973  -1.017  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.595   0.531  -2.701  1.00  0.00           C  
HETATM   24  O5  UNL     1      -1.209  -0.472  -3.166  1.00  0.00           O  
HETATM   25  C19 UNL     1      -1.988  -0.210   0.059  1.00  0.00           C  
HETATM   26  C20 UNL     1      -2.953   0.440  -0.666  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.309   0.329  -0.370  1.00  0.00           C  
HETATM   28  O6  UNL     1      -5.256   1.021  -1.150  1.00  0.00           O  
HETATM   29  C22 UNL     1      -4.800   1.827  -2.236  1.00  0.00           C  
HETATM   30  H1  UNL     1      -6.175  -2.425   1.956  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.581  -1.269   2.172  1.00  0.00           H  
HETATM   32  H3  UNL     1      -6.018  -0.965   2.994  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.001  -1.750   2.262  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.767  -2.292   2.718  1.00  0.00           H  
HETATM   35  H6  UNL     1       0.644  -2.034   2.129  1.00  0.00           H  
HETATM   36  H7  UNL     1       1.559  -1.082  -1.881  1.00  0.00           H  
HETATM   37  H8  UNL     1       3.898  -0.947  -2.342  1.00  0.00           H  
HETATM   38  H9  UNL     1       5.826   0.055  -2.638  1.00  0.00           H  
HETATM   39  H10 UNL     1       5.955  -1.690  -2.198  1.00  0.00           H  
HETATM   40  H11 UNL     1       7.378  -0.585  -1.962  1.00  0.00           H  
HETATM   41  H12 UNL     1       5.928   1.547   2.950  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.535   1.785   1.166  1.00  0.00           H  
HETATM   43  H14 UNL     1       4.217   1.873   2.354  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.838   0.084   3.252  1.00  0.00           H  
HETATM   45  H16 UNL     1      -0.218   2.847  -0.962  1.00  0.00           H  
HETATM   46  H17 UNL     1       1.192   2.133  -1.834  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.034   1.835  -0.085  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.293   1.257  -3.435  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.666   1.061  -1.482  1.00  0.00           H  
HETATM   50  H21 UNL     1      -4.195   2.655  -1.847  1.00  0.00           H  
HETATM   51  H22 UNL     1      -5.678   2.160  -2.809  1.00  0.00           H  
HETATM   52  H23 UNL     1      -4.146   1.207  -2.891  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   33
CONECT    5    6    6   25
CONECT    6    7   34
CONECT    7    8    8   35
CONECT    8    9   20
CONECT    9   10   10   18
CONECT   10   11   36
CONECT   11   12   12   37
CONECT   12   13   15
CONECT   13   14
CONECT   14   38   39   40
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   41   42   43
CONECT   18   19
CONECT   19   44
CONECT   20   21   25   25
CONECT   21   22   23
CONECT   22   45   46   47
CONECT   23   24   24   48
CONECT   25   26
CONECT   26   27   27   49
CONECT   27   28
CONECT   28   29
CONECT   29   50   51   52
END

HMDB0030435
     RDKit          3D
Simulansamide
 52 54  0  0  0  0  0  0  0  0999 V2000
   -6.4651   -1.3753    2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0361   -0.5748    0.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7050   -0.4524    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435   -1.1106    1.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -1.0040    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458   -1.6646    1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -1.5244    1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -0.7258    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072   -0.6341    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -0.8431   -1.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   -0.7750   -1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457   -0.4939   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8154   -0.4163   -0.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762   -0.6439   -1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -0.2771    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043    0.0092    1.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    1.3979    2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241   -0.3504    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -0.1241    2.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352   -0.0673   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945    0.7522   -1.3486 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616    1.9729   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955    0.5307   -2.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086   -0.4719   -3.1655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9884   -0.2104    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    0.4404   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3088    0.3291   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563    1.0208   -1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001    1.8270   -2.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1745   -2.4249    1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5806   -1.2687    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0181   -0.9651    2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007   -1.7498    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7673   -2.2924    2.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -2.0342    2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -1.0821   -1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -0.9473   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8264    0.0546   -2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551   -1.6900   -2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3781   -0.5850   -1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9279    1.5473    2.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345    1.7848    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    1.8729    2.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    0.0844    3.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    2.8473   -0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1917    2.1326   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    1.8346   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933    1.2574   -3.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    1.0608   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950    2.6550   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780    2.1602   -2.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456    1.2071   -2.8906 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  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
  8 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 20 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 25  5  1  0
 18  9  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 19 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
 29 50  1  0
 29 51  1  0
 29 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₃NO₆

Average Molecular Weight

397.4211

Monoisotopic Molecular Weight

397.152537473

IUPAC Name

N-[2-(2-hydroxy-3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalen-1-yl]-N-methylformamide

Traditional Name

N-[2-(2-hydroxy-3,4-dimethoxyphenyl)-6,7-dimethoxynaphthalen-1-yl]-N-methylformamide

CAS Registry Number

176713-29-4

SMILES

COC1=C(OC)C=C2C(C=CC(C3=C(O)C(OC)=C(OC)C=C3)=C2N(C)C=O)=C1

InChI Identifier

InChI=1S/C22H23NO6/c1-23(12-24)20-14(15-8-9-17(26-2)22(29-5)21(15)25)7-6-13-10-18(27-3)19(28-4)11-16(13)20/h6-12,25H,1-5H3

InChI Key

QNIQCCMVUPVMMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secobenzophenanthridine alkaloids. These are alkaloids containing a secobenzophenanthridine skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Benzophenanthridine alkaloids

Sub Class

Secobenzophenanthridine alkaloids

Direct Parent

Secobenzophenanthridine alkaloids

Alternative Parents

Substituents

Secobenzophenanthridine alkaloid skeleton
Phenylnaphthalene
Naphthalene
Dimethoxybenzene
O-dimethoxybenzene
Methoxyphenol
Methoxybenzene
Phenol ether
Phenoxy compound
Anisole
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030435)

Cellular substructure

Membrane (HMDB: HMDB0030435)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030435)

Source

Endogenous

Endogenous (HMDB: HMDB0030435)

Plant

Plant (HMDB: HMDB0030435)

Exogenous

Food

Food (HMDB: HMDB0030435)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	257 - 259 °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	0.014 g/L	ALOGPS
logP	3.44	ALOGPS
logP	2.73	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.56	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	108.97 m³·mol⁻¹	ChemAxon
Polarizability	41.87 Å³	ChemAxon
Number of Rings	3	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]+	192.281	31661259
DarkChem	[M-H]-	191.56	31661259
DeepCCS	[M+H]+	195.563	30932474
DeepCCS	[M-H]-	193.205	30932474
DeepCCS	[M-2H]-	226.724	30932474
DeepCCS	[M+Na]+	201.952	30932474
AllCCS	[M+H]+	195.4	32859911
AllCCS	[M+H-H2O]+	192.5	32859911
AllCCS	[M+NH4]+	198.0	32859911
AllCCS	[M+Na]+	198.7	32859911
AllCCS	[M-H]-	199.7	32859911
AllCCS	[M+Na-2H]-	199.8	32859911
AllCCS	[M+HCOO]-	200.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Simulansamide	COC1=C(OC)C=C2C(C=CC(C3=C(O)C(OC)=C(OC)C=C3)=C2N(C)C=O)=C1	4496.2	Standard polar	33892256
Simulansamide	COC1=C(OC)C=C2C(C=CC(C3=C(O)C(OC)=C(OC)C=C3)=C2N(C)C=O)=C1	3294.6	Standard non polar	33892256
Simulansamide	COC1=C(OC)C=C2C(C=CC(C3=C(O)C(OC)=C(OC)C=C3)=C2N(C)C=O)=C1	3255.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Simulansamide,1TMS,isomer #1	COC1=CC2=CC=C(C3=CC=C(OC)C(OC)=C3O[Si](C)(C)C)C(N(C)C=O)=C2C=C1OC	3255.8	Semi standard non polar	33892256
Simulansamide,1TBDMS,isomer #1	COC1=CC2=CC=C(C3=CC=C(OC)C(OC)=C3O[Si](C)(C)C(C)(C)C)C(N(C)C=O)=C2C=C1OC	3467.0	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 - Simulansamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0009000000-b0c7c37451197d0dc808	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simulansamide GC-MS (1 TMS) - 70eV, Positive	splash10-0uml-1001900000-0387fd428c2de4b9f377	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simulansamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simulansamide 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 - Simulansamide 10V, Positive-QTOF	splash10-0002-0009000000-0ce22d7125c4fa85890d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansamide 20V, Positive-QTOF	splash10-0002-0009000000-3c0fc731bd29b21118d6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansamide 40V, Positive-QTOF	splash10-0gbl-0069000000-95f9cbbc3ca82f22eb13	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansamide 10V, Negative-QTOF	splash10-0002-0009000000-f4dd2bac8373866a6ab3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansamide 20V, Negative-QTOF	splash10-0002-0009000000-7da51af9c7aa9e003f1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansamide 40V, Negative-QTOF	splash10-0uk9-0039000000-d0db32e3501629d1c89e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansamide 10V, Negative-QTOF	splash10-0002-0009000000-2206c044aa6a8884d25d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansamide 20V, Negative-QTOF	splash10-0gi1-0019000000-17e3c968380ca14ae4c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansamide 40V, Negative-QTOF	splash10-0075-2097000000-8aaf7bdb4385ee221927	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansamide 10V, Positive-QTOF	splash10-00di-0009000000-d5ea55c191757f86b952	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansamide 20V, Positive-QTOF	splash10-0g4i-0039000000-346fd59544b926bfe2e9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansamide 40V, Positive-QTOF	splash10-0gb9-0089000000-62cc39931e7e0458d1ac	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

FDB002299

KNApSAcK ID

C00027593

Chemspider ID

4479099

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321312

PDB ID

Not Available

ChEBI ID

168469

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 Simulansamide (HMDB0030435)

MOL for HMDB0030435 (Simulansamide)

3D MOL for HMDB0030435 (Simulansamide)

3D SDF for HMDB0030435 (Simulansamide)

3D-SDF for HMDB0030435 (Simulansamide)

PDB for HMDB0030435 (Simulansamide)

3D PDB for HMDB0030435 (Simulansamide)

SMILES for HMDB0030435 (Simulansamide)

INCHI for HMDB0030435 (Simulansamide)

Structure for HMDB0030435 (Simulansamide)

3D Structure for HMDB0030435 (Simulansamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra