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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:29:51 UTC

Update Date

2021-09-24 10:29:51 UTC

HMDB ID

HMDB0304532

Secondary Accession Numbers

None

Metabolite Identification

Common Name

vellosimine

Description

Vellosimine is a member of the class of compounds known as macroline alkaloids. Macroline alkaloids are alkaloids with a structure that is based on the tetracyclic macroline skeleton. The macroline skeleton arises by scission of the C-21 to N-4 bond of the akuammilan skeleton, and mostly occurs in bisindole alkaloids. Vellosimine is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Vellosimine can be found in a number of food items such as caraway, italian oregano, star anise, and fox grape, which makes vellosimine a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304532
     RDKit          3D
vellosimine
 42 46  0  0  0  0  0  0  0  0999 V2000
   -4.9230    0.4862    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882    0.7221   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963    0.4750   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    0.6994   -1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    0.3240   -1.3579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230    1.2316   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    1.0141    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -0.0203    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -1.3102    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345   -2.4766    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -3.4418   -0.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -1.0559   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212   -1.4228   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -0.2959   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    0.9710    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    1.7879    0.4764 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    1.0472    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381    1.4205    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748    0.5014    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687   -0.7991    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015   -1.1495    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -0.2451    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393    1.0580    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400   -0.5950    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9717    0.8087    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100    1.0835   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2395    0.1128   -2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    1.7871   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    2.2641   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    0.5334    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036    1.9224    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   -0.1426    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -1.4145    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -2.4945    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -1.6659   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -2.2706   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -1.8319   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    2.7920    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160    2.4397    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546    0.8229    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727   -1.5074    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199   -2.1652   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  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
  8  3  1  0
 22 14  1  0
 12  5  1  0
 22 17  1  0
 15  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
M  END


  Mrv1533004241500112D          

 22 26  0  0  0  0            999 V2000
   -1.4389   -0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    0.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821    0.6214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -0.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    0.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    1.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    0.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    0.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487   -0.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650    0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3854   -0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -0.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -2.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304532

> <DATABASE_NAME>
hmdb

> <SMILES>
CC=C1CN2C3CC4=C(NC5=CC=CC=C45)C2CC1C3C=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3

> <INCHI_KEY>
MHASSCPGKAMILD-UHFFFAOYSA-N

> <FORMULA>
C19H20N2O

> <MOLECULAR_WEIGHT>
292.382

> <EXACT_MASS>
292.157563272

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.32570989176709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-ethylidene-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2(10),4,6,8-tetraene-13-carbaldehyde

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.458632152

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.185850226852736

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.290052809775592

> <JCHEM_PKA_STRONGEST_BASIC>
5.754158195027056

> <JCHEM_POLAR_SURFACE_AREA>
36.1

> <JCHEM_REFRACTIVITY>
88.17979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-ethylidene-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2(10),4,6,8-tetraene-13-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0304532
     RDKit          3D
vellosimine
 42 46  0  0  0  0  0  0  0  0999 V2000
   -4.9230    0.4862    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882    0.7221   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963    0.4750   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    0.6994   -1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    0.3240   -1.3579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230    1.2316   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    1.0141    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -0.0203    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -1.3102    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345   -2.4766    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -3.4418   -0.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -1.0559   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212   -1.4228   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -0.2959   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    0.9710    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    1.7879    0.4764 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    1.0472    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381    1.4205    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748    0.5014    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687   -0.7991    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015   -1.1495    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -0.2451    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393    1.0580    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400   -0.5950    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9717    0.8087    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100    1.0835   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2395    0.1128   -2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    1.7871   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    2.2641   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    0.5334    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036    1.9224    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   -0.1426    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -1.4145    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -2.4945    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -1.6659   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -2.2706   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -1.8319   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    2.7920    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160    2.4397    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546    0.8229    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727   -1.5074    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199   -2.1652   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  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
  8  3  1  0
 22 14  1  0
 12  5  1  0
 22 17  1  0
 15  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -2.686  -0.936   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.025   0.455   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.490   0.578   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.536   1.770   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.020   1.160   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.707  -0.627   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.262  -1.045   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.645  -0.284   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.131   1.168   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.354   2.105   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.622   1.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.120   1.591   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.180   0.473   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.741  -1.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.244  -1.362   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.184  -0.244   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.535   1.226   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.175   0.220   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.719  -0.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.545  -1.756   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.362  -3.285   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.594  -4.209   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    8   11                                                  
CONECT   17    9    5   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18    3   20                                                  
CONECT   20   19    6   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   52    0
END

COMPND    HMDB0304532
HETATM    1  C1  UNL     1      -4.923   0.486   0.509  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.088   0.722  -0.700  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.796   0.475  -0.612  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.909   0.699  -1.813  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.571   0.324  -1.358  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.223   1.232  -0.281  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.047   1.014   0.958  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.126  -0.020   0.608  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.349  -1.310   0.312  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.235  -2.477   0.216  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.036  -3.442  -0.494  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.525  -1.056  -0.911  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.921  -1.423  -0.722  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.725  -0.296  -0.207  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.223   0.971   0.014  1.00  0.00           C  
HETATM   16  N2  UNL     1       2.156   1.788   0.476  1.00  0.00           N  
HETATM   17  C14 UNL     1       3.287   1.047   0.559  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.538   1.421   0.980  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.575   0.501   0.989  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.369  -0.799   0.579  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.102  -1.150   0.160  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.045  -0.245   0.142  1.00  0.00           C  
HETATM   23  H1  UNL     1      -4.439   1.058   1.345  1.00  0.00           H  
HETATM   24  H2  UNL     1      -4.940  -0.595   0.772  1.00  0.00           H  
HETATM   25  H3  UNL     1      -5.972   0.809   0.354  1.00  0.00           H  
HETATM   26  H4  UNL     1      -4.510   1.084  -1.628  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.240   0.113  -2.670  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.886   1.787  -1.989  1.00  0.00           H  
HETATM   29  H7  UNL     1      -0.398   2.264  -0.627  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.441   0.533   1.775  1.00  0.00           H  
HETATM   31  H9  UNL     1      -1.504   1.922   1.362  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.793  -0.143   1.463  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.631  -1.415   1.175  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.139  -2.494   0.818  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.920  -1.666  -1.774  1.00  0.00           H  
HETATM   36  H14 UNL     1       0.960  -2.271  -0.005  1.00  0.00           H  
HETATM   37  H15 UNL     1       1.355  -1.832  -1.676  1.00  0.00           H  
HETATM   38  H16 UNL     1       2.023   2.792   0.719  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.716   2.440   1.306  1.00  0.00           H  
HETATM   40  H18 UNL     1       6.555   0.823   1.327  1.00  0.00           H  
HETATM   41  H19 UNL     1       6.173  -1.507   0.587  1.00  0.00           H  
HETATM   42  H20 UNL     1       3.920  -2.165  -0.166  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    3   26
CONECT    3    4    8
CONECT    4    5   27   28
CONECT    5    6   12
CONECT    6    7   15   29
CONECT    7    8   30   31
CONECT    8    9   32
CONECT    9   10   12   33
CONECT   10   11   11   34
CONECT   12   13   35
CONECT   13   14   36   37
CONECT   14   15   15   22
CONECT   15   16
CONECT   16   17   38
CONECT   17   18   18   22
CONECT   18   19   39
CONECT   19   20   20   40
CONECT   20   21   41
CONECT   21   22   22   42
END

HMDB0304532
     RDKit          3D
vellosimine
 42 46  0  0  0  0  0  0  0  0999 V2000
   -4.9230    0.4862    0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882    0.7221   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963    0.4750   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091    0.6994   -1.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710    0.3240   -1.3579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230    1.2316   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    1.0141    0.9575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -0.0203    0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -1.3102    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345   -2.4766    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -3.4418   -0.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -1.0559   -0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212   -1.4228   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248   -0.2959   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    0.9710    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    1.7879    0.4764 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    1.0472    0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381    1.4205    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748    0.5014    0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687   -0.7991    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015   -1.1495    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448   -0.2451    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393    1.0580    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400   -0.5950    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9717    0.8087    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100    1.0835   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2395    0.1128   -2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    1.7871   -1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    2.2641   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    0.5334    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036    1.9224    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7934   -0.1426    1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -1.4145    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -2.4945    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200   -1.6659   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599   -2.2706   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3548   -1.8319   -1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0228    2.7920    0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7160    2.4397    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5546    0.8229    1.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1727   -1.5074    0.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199   -2.1652   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  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
  8  3  1  0
 22 14  1  0
 12  5  1  0
 22 17  1  0
 15  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  4 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 21 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+)-Vellosimine	MeSH

Chemical Formula

C₁₉H₂₀N₂O

Average Molecular Weight

292.382

Monoisotopic Molecular Weight

292.157563272

IUPAC Name

15-ethylidene-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2(10),4,6,8-tetraene-13-carbaldehyde

Traditional Name

15-ethylidene-3,17-diazapentacyclo[12.3.1.0²,¹⁰.0⁴,⁹.0¹²,¹⁷]octadeca-2(10),4,6,8-tetraene-13-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC=C1CN2C3CC4=C(NC5=CC=CC=C45)C2CC1C3C=O

InChI Identifier

InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3

InChI Key

MHASSCPGKAMILD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macroline alkaloids. These are alkaloids with a structure that is based on the tetracyclic macroline skeleton. The macroline skeleton arises by scission of the C-21 to N-4 bond of the akuammilan skeleton, and mostly occurs in bisindole alkaloids.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Macroline alkaloids

Sub Class

Not Available

Direct Parent

Macroline alkaloids

Alternative Parents

Substituents

Macroline skeleton
Sarpagine-skeleton
Vobasan skeleton
Beta-carboline
Pyridoindole
3-alkylindole
Indole
Indole or derivatives
Quinuclidine
Aralkylamine
Benzenoid
Piperidine
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a small molecule (VELLOSIMINE )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

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
logP	2.51	ALOGPS
logP	2.46	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	15.29	ChemAxon
pKa (Strongest Basic)	5.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	36.1 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	88.18 m³·mol⁻¹	ChemAxon
Polarizability	33.33 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	173.2	32859911
AllCCS	[M+H-H2O]+	169.73	32859911
AllCCS	[M+Na]+	177.344	32859911
AllCCS	[M+NH4]+	176.419	32859911
AllCCS	[M-H]-	181.295	32859911
AllCCS	[M+Na-2H]-	180.657	32859911
AllCCS	[M+HCOO]-	180.098	32859911
DeepCCS	[M-2H]-	204.771	30932474
DeepCCS	[M+Na]+	179.998	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
vellosimine,1TMS,isomer #1	CC=C1CN2C3CC4=C([NH]C5=CC=CC=C45)C2CC1C3=CO[Si](C)(C)C	2995.5	Semi standard non polar	33892256
vellosimine,1TMS,isomer #1	CC=C1CN2C3CC4=C([NH]C5=CC=CC=C45)C2CC1C3=CO[Si](C)(C)C	2760.2	Standard non polar	33892256
vellosimine,1TMS,isomer #1	CC=C1CN2C3CC4=C([NH]C5=CC=CC=C45)C2CC1C3=CO[Si](C)(C)C	3613.6	Standard polar	33892256
vellosimine,1TMS,isomer #2	CC=C1CN2C3CC1C(C=O)C2CC1=C3N([Si](C)(C)C)C2=CC=CC=C12	2824.9	Semi standard non polar	33892256
vellosimine,1TMS,isomer #2	CC=C1CN2C3CC1C(C=O)C2CC1=C3N([Si](C)(C)C)C2=CC=CC=C12	2723.8	Standard non polar	33892256
vellosimine,1TMS,isomer #2	CC=C1CN2C3CC1C(C=O)C2CC1=C3N([Si](C)(C)C)C2=CC=CC=C12	3430.9	Standard polar	33892256
vellosimine,2TMS,isomer #1	CC=C1CN2C3CC4=C(C2CC1C3=CO[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C41	2854.4	Semi standard non polar	33892256
vellosimine,2TMS,isomer #1	CC=C1CN2C3CC4=C(C2CC1C3=CO[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C41	2734.4	Standard non polar	33892256
vellosimine,2TMS,isomer #1	CC=C1CN2C3CC4=C(C2CC1C3=CO[Si](C)(C)C)N([Si](C)(C)C)C1=CC=CC=C41	3359.9	Standard polar	33892256
vellosimine,1TBDMS,isomer #1	CC=C1CN2C3CC4=C([NH]C5=CC=CC=C45)C2CC1C3=CO[Si](C)(C)C(C)(C)C	3237.5	Semi standard non polar	33892256
vellosimine,1TBDMS,isomer #1	CC=C1CN2C3CC4=C([NH]C5=CC=CC=C45)C2CC1C3=CO[Si](C)(C)C(C)(C)C	2986.9	Standard non polar	33892256
vellosimine,1TBDMS,isomer #1	CC=C1CN2C3CC4=C([NH]C5=CC=CC=C45)C2CC1C3=CO[Si](C)(C)C(C)(C)C	3739.7	Standard polar	33892256
vellosimine,1TBDMS,isomer #2	CC=C1CN2C3CC1C(C=O)C2CC1=C3N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3011.6	Semi standard non polar	33892256
vellosimine,1TBDMS,isomer #2	CC=C1CN2C3CC1C(C=O)C2CC1=C3N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	2984.6	Standard non polar	33892256
vellosimine,1TBDMS,isomer #2	CC=C1CN2C3CC1C(C=O)C2CC1=C3N([Si](C)(C)C(C)(C)C)C2=CC=CC=C12	3516.5	Standard polar	33892256
vellosimine,2TBDMS,isomer #1	CC=C1CN2C3CC4=C(C2CC1C3=CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C41	3201.6	Semi standard non polar	33892256
vellosimine,2TBDMS,isomer #1	CC=C1CN2C3CC4=C(C2CC1C3=CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C41	3181.8	Standard non polar	33892256
vellosimine,2TBDMS,isomer #1	CC=C1CN2C3CC4=C(C2CC1C3=CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=CC=CC=C41	3493.9	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - vellosimine 10V, Positive-QTOF	splash10-0006-0090000000-502966b71b3fa4b51088	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - vellosimine 20V, Positive-QTOF	splash10-0006-0090000000-8c8a72ed22a2c42f48f3	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - vellosimine 40V, Positive-QTOF	splash10-005a-0980000000-393d345529d5f12f002e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - vellosimine 10V, Negative-QTOF	splash10-0006-0090000000-eb9636b759144711f704	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - vellosimine 20V, Negative-QTOF	splash10-01ox-0090000000-1377844617e62b912753	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - vellosimine 40V, Negative-QTOF	splash10-03di-0090000000-c96869b275c60a9d52bc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - vellosimine 10V, Positive-QTOF	splash10-0006-0090000000-30850ca9637e3e228dfd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - vellosimine 20V, Positive-QTOF	splash10-002f-0090000000-ac575a3d12360d46fa43	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - vellosimine 40V, Positive-QTOF	splash10-001i-0900000000-a66b6223d1fbd7db0b92	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - vellosimine 10V, Negative-QTOF	splash10-0006-0090000000-74a3146908205cd6ebec	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - vellosimine 20V, Negative-QTOF	splash10-0006-0090000000-60735b38d43fc092aca2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - vellosimine 40V, Negative-QTOF	splash10-01p9-0190000000-a1d7ba384146d50c2c3f	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB031253

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3666703

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for vellosimine (HMDB0304532)

MOL for HMDB0304532 (vellosimine)

3D MOL for HMDB0304532 (vellosimine)

3D SDF for HMDB0304532 (vellosimine)

3D-SDF for HMDB0304532 (vellosimine)

PDB for HMDB0304532 (vellosimine)

3D PDB for HMDB0304532 (vellosimine)

SMILES for HMDB0304532 (vellosimine)

INCHI for HMDB0304532 (vellosimine)

Structure for HMDB0304532 (vellosimine)

3D Structure for HMDB0304532 (vellosimine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra