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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:13:49 UTC

Update Date

2022-03-07 02:57:03 UTC

HMDB ID

HMDB0041539

Secondary Accession Numbers

HMDB41539

Metabolite Identification

Common Name

Simulansine

Description

Simulansine belongs to the class of organic compounds known as pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine. Simulansine has been detected, but not quantified in, fruits and herbs and spices. This could make simulansine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Simulansine.

Structure

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

HMDB0041539
     RDKit          3D
Simulansine
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.1746    1.6792    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630    0.1696    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6572   -0.0643    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -0.4493    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -1.8194    1.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -0.1037    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -0.6012   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983   -0.2787   -1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -0.8430   -2.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    1.1900   -1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    1.8645   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    1.1605   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   -0.2169   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768   -0.8603    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749   -2.2344    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780   -2.9368    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398   -2.2148    1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627   -0.8389    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   -0.1457    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824    1.1993    0.7063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931    1.9300    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772    1.8708    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    3.1268    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -0.9134   -0.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    1.9708   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007    2.1433   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278    2.0878    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937   -0.2804   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638   -1.0678    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930    0.0177    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.7248    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.0558    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -2.2698    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -0.5510    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    0.9986    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -0.0313   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883   -1.6996   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -0.5091   -3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -0.5366   -3.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -1.9491   -2.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    1.7887   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    2.9562   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -2.8047   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888   -4.0139    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6575   -2.7427    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6883   -0.3000    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792    1.5854    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107    2.9958    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9744    1.8728    2.3781 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 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  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 13 24  1  0
 24  8  1  0
 22 12  1  0
 19 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
M  END


  Mrv0541 05061312442D          

 24 26  0  0  0  0            999 V2000
    1.6771    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327    3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    1.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024    2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    2.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    1.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    4.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    0.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077    3.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  7  2  0  0  0  0
 15  9  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 20  3  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  4  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  2  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041539

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(O)CCC1(C)OC2=C(C=C1)C(=O)N(C)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO3/c1-13(2)17(22)10-12-20(3)11-9-15-18(24-20)14-7-5-6-8-16(14)21(4)19(15)23/h5-9,11,13,17,22H,10,12H2,1-4H3

> <INCHI_KEY>
HWFNEQJAINFFPD-UHFFFAOYSA-N

> <FORMULA>
C20H25NO3

> <MOLECULAR_WEIGHT>
327.4174

> <EXACT_MASS>
327.183443671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.05180334816112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-hydroxy-4-methylpentyl)-2,6-dimethyl-2H,5H,6H-pyrano[3,2-c]quinolin-5-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.512695357666667

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.962950050229292

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9438702201734638

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
96.7528

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-hydroxy-4-methylpentyl)-2,6-dimethylpyrano[3,2-c]quinolin-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041539
     RDKit          3D
Simulansine
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.1746    1.6792    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630    0.1696    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6572   -0.0643    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -0.4493    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -1.8194    1.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -0.1037    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -0.6012   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983   -0.2787   -1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -0.8430   -2.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    1.1900   -1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    1.8645   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    1.1605   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   -0.2169   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768   -0.8603    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749   -2.2344    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780   -2.9368    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398   -2.2148    1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627   -0.8389    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   -0.1457    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824    1.1993    0.7063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931    1.9300    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772    1.8708    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    3.1268    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -0.9134   -0.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    1.9708   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007    2.1433   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278    2.0878    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937   -0.2804   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638   -1.0678    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930    0.0177    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.7248    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.0558    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -2.2698    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -0.5510    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    0.9986    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -0.0313   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883   -1.6996   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -0.5091   -3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -0.5366   -3.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -1.9491   -2.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    1.7887   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    2.9562   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -2.8047   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888   -4.0139    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6575   -2.7427    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6883   -0.3000    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792    1.5854    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107    2.9958    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9744    1.8728    2.3781 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 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  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 13 24  1  0
 24  8  1  0
 22 12  1  0
 19 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  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       3.131   7.247   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.797   4.937   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.064   7.924   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.161   0.421   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.604   5.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.131   3.960   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.088   5.675   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.141   2.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.075   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.870   6.477   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.548   5.297   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.204   7.247   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.797   6.477   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.098   4.495   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.591   3.583   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.624   3.048   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.463   7.247   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.581   4.762   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.118   2.135   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.538   6.477   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -6.635   1.868   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       0.463   8.787   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.128   0.956   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.054   6.209   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5   14                                                       
CONECT    8    6   16                                                       
CONECT    9   11   15                                                       
CONECT   10   12   17                                                       
CONECT   11    9   20                                                       
CONECT   12   10   20                                                       
CONECT   13    1    2   17                                                  
CONECT   14    7   16   18                                                  
CONECT   15    9   18   19                                                  
CONECT   16    8   14   21                                                  
CONECT   17   10   13   22                                                  
CONECT   18   14   15   24                                                  
CONECT   19   15   21   23                                                  
CONECT   20    3   11   12   24                                             
CONECT   21    4   16   19                                                  
CONECT   22   17                                                            
CONECT   23   19                                                            
CONECT   24   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0041539
HETATM    1  C1  UNL     1       4.175   1.679   0.114  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.363   0.170   0.207  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.657  -0.064   0.972  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.248  -0.449   1.010  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.461  -1.819   1.067  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.881  -0.104   0.480  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.756  -0.601  -0.945  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.398  -0.279  -1.525  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.432  -0.843  -2.959  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.284   1.190  -1.591  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.731   1.864  -1.090  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.819   1.161  -0.428  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.714  -0.217  -0.365  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.777  -0.860   0.277  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.775  -2.234   0.397  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.778  -2.937   1.012  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.840  -2.215   1.534  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.863  -0.839   1.426  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.836  -0.146   0.799  1.00  0.00           C  
HETATM   20  N1  UNL     1      -3.882   1.199   0.706  1.00  0.00           N  
HETATM   21  C19 UNL     1      -4.993   1.930   1.255  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.877   1.871   0.093  1.00  0.00           C  
HETATM   23  O2  UNL     1      -2.956   3.127   0.026  1.00  0.00           O  
HETATM   24  O3  UNL     1      -0.650  -0.913  -0.891  1.00  0.00           O  
HETATM   25  H1  UNL     1       3.350   1.971  -0.535  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.101   2.143  -0.283  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.028   2.088   1.127  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.494  -0.280  -0.779  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.664  -1.068   1.451  1.00  0.00           H  
HETATM   30  H6  UNL     1       6.493   0.018   0.221  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.787   0.725   1.744  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.323  -0.056   2.045  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.727  -2.270   1.565  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.139  -0.551   1.161  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.777   0.999   0.451  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.496  -0.031  -1.545  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.888  -1.700  -1.019  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.321  -0.509  -3.503  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.523  -0.537  -3.420  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.384  -1.949  -2.853  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.074   1.789  -2.079  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.744   2.956  -1.179  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.941  -2.805  -0.013  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.789  -4.014   1.113  1.00  0.00           H  
HETATM   45  H21 UNL     1      -5.657  -2.743   2.032  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.688  -0.300   1.834  1.00  0.00           H  
HETATM   47  H23 UNL     1      -5.979   1.585   0.854  1.00  0.00           H  
HETATM   48  H24 UNL     1      -4.911   2.996   1.005  1.00  0.00           H  
HETATM   49  H25 UNL     1      -4.974   1.873   2.378  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   28
CONECT    3   29   30   31
CONECT    4    5    6   32
CONECT    5   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   10   24
CONECT    9   38   39   40
CONECT   10   11   11   41
CONECT   11   12   42
CONECT   12   13   13   22
CONECT   13   14   24
CONECT   14   15   15   19
CONECT   15   16   43
CONECT   16   17   17   44
CONECT   17   18   45
CONECT   18   19   19   46
CONECT   19   20
CONECT   20   21   22
CONECT   21   47   48   49
CONECT   22   23   23
END

HMDB0041539
     RDKit          3D
Simulansine
 49 51  0  0  0  0  0  0  0  0999 V2000
    4.1746    1.6792    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3630    0.1696    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6572   -0.0643    0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -0.4493    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615   -1.8194    1.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807   -0.1037    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -0.6012   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983   -0.2787   -1.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -0.8430   -2.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    1.1900   -1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312    1.8645   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191    1.1605   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   -0.2169   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768   -0.8603    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749   -2.2344    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7780   -2.9368    1.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398   -2.2148    1.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8627   -0.8389    1.4261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   -0.1457    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824    1.1993    0.7063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931    1.9300    1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772    1.8708    0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563    3.1268    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -0.9134   -0.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3499    1.9708   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1007    2.1433   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278    2.0878    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937   -0.2804   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6638   -1.0678    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930    0.0177    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.7248    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.0558    2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266   -2.2698    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -0.5510    1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    0.9986    0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -0.0313   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8883   -1.6996   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -0.5091   -3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -0.5366   -3.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -1.9491   -2.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    1.7887   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    2.9562   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -2.8047   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888   -4.0139    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6575   -2.7427    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6883   -0.3000    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9792    1.5854    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9107    2.9958    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9744    1.8728    2.3781 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 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  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 13 24  1  0
 24  8  1  0
 22 12  1  0
 19 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₅NO₃

Average Molecular Weight

327.4174

Monoisotopic Molecular Weight

327.183443671

IUPAC Name

2-(3-hydroxy-4-methylpentyl)-2,6-dimethyl-2H,5H,6H-pyrano[3,2-c]quinolin-5-one

Traditional Name

2-(3-hydroxy-4-methylpentyl)-2,6-dimethylpyrano[3,2-c]quinolin-5-one

CAS Registry Number

176520-66-4

SMILES

CC(C)C(O)CCC1(C)OC2=C(C=C1)C(=O)N(C)C1=CC=CC=C21

InChI Identifier

InChI=1S/C20H25NO3/c1-13(2)17(22)10-12-20(3)11-9-15-18(24-20)14-7-5-6-8-16(14)21(4)19(15)23/h5-9,11,13,17,22H,10,12H2,1-4H3

InChI Key

HWFNEQJAINFFPD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoquinolines. These are polycyclic compounds containing a pyran ring fused to a quinoline moiety. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinolones and derivatives

Direct Parent

Pyranoquinolines

Alternative Parents

Substituents

Pyranoquinoline
Dihydroquinolone
Dihydroquinoline
Pyranopyridine
Alkyl aryl ether
Pyridinone
Pyran
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous ester
Lactam
Secondary alcohol
Oxacycle
Ether
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041539)
Cell membrane (HMDB: HMDB0041539)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041539)

Source

Exogenous

Exogenous (HMDB: HMDB0041539)

Food

Food (HMDB: HMDB0041539)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041539)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041539)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.099 g/L	ALOGPS
logP	3.23	ALOGPS
logP	2.51	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	14.96	ChemAxon
pKa (Strongest Basic)	-0.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.75 m³·mol⁻¹	ChemAxon
Polarizability	37.05 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	178.89	31661259
DarkChem	[M-H]-	178.04	31661259
DeepCCS	[M-2H]-	213.723	30932474
DeepCCS	[M+Na]+	189.373	30932474
AllCCS	[M+H]+	180.3	32859911
AllCCS	[M+H-H2O]+	177.0	32859911
AllCCS	[M+NH4]+	183.4	32859911
AllCCS	[M+Na]+	184.3	32859911
AllCCS	[M-H]-	188.3	32859911
AllCCS	[M+Na-2H]-	188.5	32859911
AllCCS	[M+HCOO]-	188.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.51 minutes	32390414
Predicted by Siyang on May 30, 2022	13.3963 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.27 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2408.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	273.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	194.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	129.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	659.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	563.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	81.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1193.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	521.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1333.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	386.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	383.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	264.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	395.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Simulansine	CC(C)C(O)CCC1(C)OC2=C(C=C1)C(=O)N(C)C1=CC=CC=C21	3546.1	Standard polar	33892256
Simulansine	CC(C)C(O)CCC1(C)OC2=C(C=C1)C(=O)N(C)C1=CC=CC=C21	2624.6	Standard non polar	33892256
Simulansine	CC(C)C(O)CCC1(C)OC2=C(C=C1)C(=O)N(C)C1=CC=CC=C21	2848.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Simulansine,1TMS,isomer #1	CC(C)C(CCC1(C)C=CC2=C(O1)C1=CC=CC=C1N(C)C2=O)O[Si](C)(C)C	2691.3	Semi standard non polar	33892256
Simulansine,1TBDMS,isomer #1	CC(C)C(CCC1(C)C=CC2=C(O1)C1=CC=CC=C1N(C)C2=O)O[Si](C)(C)C(C)(C)C	2937.0	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 - Simulansine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9853000000-3bbcae9493ab0676e3ac	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simulansine GC-MS (1 TMS) - 70eV, Positive	splash10-0a6r-5921000000-ccd37faf076f9d1607ad	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simulansine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Simulansine 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 - Simulansine 10V, Positive-QTOF	splash10-03fr-1119000000-a19f20ef3f58ace94ae1	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansine 20V, Positive-QTOF	splash10-000i-7934000000-57029433e6e0953cc376	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansine 40V, Positive-QTOF	splash10-06dl-9510000000-1b32b88df0d2facefb71	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansine 10V, Negative-QTOF	splash10-004i-0009000000-73382e712dbfa094387e	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansine 20V, Negative-QTOF	splash10-056r-1139000000-1a382a4105af55cccd78	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansine 40V, Negative-QTOF	splash10-052f-2900000000-2aefc43035d7947e5bbc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansine 10V, Positive-QTOF	splash10-03di-0059000000-a981f69a2faec0343637	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansine 20V, Positive-QTOF	splash10-014i-0091000000-177e6dbd7b98e94c2d13	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansine 40V, Positive-QTOF	splash10-0fc0-1290000000-cf1d5bba34a66af961f3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansine 10V, Negative-QTOF	splash10-004i-0009000000-07fdcf76f02b5a866b20	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansine 20V, Negative-QTOF	splash10-004i-2059000000-2e717d28dc373005bb30	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Simulansine 40V, Negative-QTOF	splash10-01p2-0490000000-c52237b336243c37bb5e	2021-09-23	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

FDB021519

KNApSAcK ID

C00052410

Chemspider ID

4479101

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321315

PDB ID

Not Available

ChEBI ID

174391

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 Simulansine (HMDB0041539)

MOL for HMDB0041539 (Simulansine)

3D MOL for HMDB0041539 (Simulansine)

3D SDF for HMDB0041539 (Simulansine)

3D-SDF for HMDB0041539 (Simulansine)

PDB for HMDB0041539 (Simulansine)

3D PDB for HMDB0041539 (Simulansine)

SMILES for HMDB0041539 (Simulansine)

INCHI for HMDB0041539 (Simulansine)

Structure for HMDB0041539 (Simulansine)

3D Structure for HMDB0041539 (Simulansine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra