Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:50:02 UTC

Update Date

2021-09-26 23:16:46 UTC

HMDB ID

HMDB0259309

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tryptoquivaline

Description

1-(3-{1-hydroxy-2,2-dimethyl-3,5'-dioxo-1,2,3,9a-tetrahydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-4'-yl}-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl acetate belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Based on a literature review very few articles have been published on 1-(3-{1-hydroxy-2,2-dimethyl-3,5'-dioxo-1,2,3,9a-tetrahydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-4'-yl}-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tryptoquivaline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tryptoquivaline is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv0541 04121513232D          

 40 45  0  0  0  0            999 V2000
    2.8096    1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    2.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    2.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879    1.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    1.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094    3.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    3.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    4.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    5.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    6.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    6.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475    5.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    4.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    3.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    1.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    1.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    2.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963    3.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628    0.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -1.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 22 40  1  0  0  0  0
 35 40  1  0  0  0  0
M  END

HMDB0259309
     RDKit          3D
Tryptoquivaline
 70 75  0  0  0  0  0  0  0  0999 V2000
   -3.4796   -3.0600   -3.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837   -2.5807   -2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   -2.9813   -1.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397   -1.7149   -1.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941   -1.2391    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    0.2313   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    1.0177   -0.5207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422    2.3288   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3564    3.1023   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259    4.4768   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614    5.0367   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    4.2731   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    2.9084   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971    2.1010    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300    2.6506    0.7929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    0.7530    0.4411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657    0.0285    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    0.0050    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.1872    1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    0.3929    2.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    0.6891    2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    1.3823    3.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -1.6078    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -2.6968    1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -3.9187    1.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -4.0573    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208   -2.9634    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006   -1.7192    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -0.4845    0.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    0.2332   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492   -0.2230   -1.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    1.5687   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849    2.7036   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    1.5493   -2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    1.5664   -0.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    2.7877    0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106    0.5608    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219   -1.6845    1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540   -1.1841    1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673   -3.1933    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -3.8104   -2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333   -2.1562   -3.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -3.4727   -3.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -1.7415    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2799    2.6707   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228    5.0848   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    6.1070   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198    4.7353    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -1.0019    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -0.7865   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.9936   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -2.6240    2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422   -4.7954    2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -5.0337    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -3.0572    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5311    3.2233   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    2.3144   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4460   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    1.1771   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945    2.5299   -2.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541    0.8057   -3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    2.7738    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    0.9790    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541   -1.3203    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2517   -1.3190    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208   -1.7582    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337   -0.1130    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -3.6306    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -3.6442    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212   -3.4272    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
  5 38  1  0
 38 39  1  0
 38 40  1  0
 16  6  1  0
 21 17  1  0
 28 23  1  0
 37 29  1  0
 13  8  1  0
 37 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 33 56  1  0
 33 57  1  0
 33 58  1  0
 34 59  1  0
 34 60  1  0
 34 61  1  0
 36 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 39 66  1  0
 39 67  1  0
 40 68  1  0
 40 69  1  0
 40 70  1  0
M  END


  Mrv0541 04121513232D          

 40 45  0  0  0  0            999 V2000
    2.8096    1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    2.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    2.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1693    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879    1.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6713    1.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094    3.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    3.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    4.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    5.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    6.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455    6.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7475    5.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    4.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8908    3.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    1.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    1.9843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    2.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963    3.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379    0.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628    0.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757   -0.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005   -0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -1.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    0.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 22 40  1  0  0  0  0
 35 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259309

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(OC(C)=O)C1=NC2=CC=CC=C2C(=O)N1C1CC2(OC1=O)C1N(O)C(C)(C)C(=O)N1C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C29H30N4O7/c1-15(2)22(39-16(3)34)23-30-19-12-8-6-10-17(19)24(35)31(23)21-14-29(40-25(21)36)18-11-7-9-13-20(18)32-26(29)33(38)28(4,5)27(32)37/h6-13,15,21-22,26,38H,14H2,1-5H3

> <INCHI_KEY>
CYNVLFGDEQQUPE-UHFFFAOYSA-N

> <FORMULA>
C29H30N4O7

> <MOLECULAR_WEIGHT>
546.58

> <EXACT_MASS>
546.211449322

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.459413399701205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-{1-hydroxy-2,2-dimethyl-3,5'-dioxo-1,2,3,9a-tetrahydrospiro[imidazolidino[1,2-a]indole-9,2'-oxolane]-4'-yl}-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl acetate

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.722268284666666

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.751657049544775

> <JCHEM_PKA_STRONGEST_BASIC>
1.5918848435230717

> <JCHEM_POLAR_SURFACE_AREA>
129.05

> <JCHEM_REFRACTIVITY>
142.18219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-{1-hydroxy-2,2-dimethyl-3,5'-dioxo-9aH-spiro[imidazolidino[1,2-a]indole-9,2'-oxolane]-4'-yl}-4-oxoquinazolin-2-yl)-2-methylpropyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259309
     RDKit          3D
Tryptoquivaline
 70 75  0  0  0  0  0  0  0  0999 V2000
   -3.4796   -3.0600   -3.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837   -2.5807   -2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   -2.9813   -1.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397   -1.7149   -1.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941   -1.2391    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    0.2313   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    1.0177   -0.5207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422    2.3288   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3564    3.1023   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259    4.4768   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614    5.0367   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    4.2731   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    2.9084   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971    2.1010    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300    2.6506    0.7929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    0.7530    0.4411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657    0.0285    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    0.0050    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.1872    1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    0.3929    2.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    0.6891    2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    1.3823    3.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -1.6078    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -2.6968    1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -3.9187    1.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -4.0573    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208   -2.9634    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006   -1.7192    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -0.4845    0.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    0.2332   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492   -0.2230   -1.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    1.5687   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849    2.7036   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    1.5493   -2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    1.5664   -0.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    2.7877    0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106    0.5608    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219   -1.6845    1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540   -1.1841    1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673   -3.1933    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -3.8104   -2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333   -2.1562   -3.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -3.4727   -3.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -1.7415    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2799    2.6707   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228    5.0848   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    6.1070   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198    4.7353    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -1.0019    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -0.7865   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.9936   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -2.6240    2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422   -4.7954    2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -5.0337    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -3.0572    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5311    3.2233   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    2.3144   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4460   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    1.1771   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945    2.5299   -2.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541    0.8057   -3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    2.7738    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    0.9790    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541   -1.3203    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2517   -1.3190    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208   -1.7582    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337   -0.1130    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -3.6306    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -3.6442    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212   -3.4272    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
  5 38  1  0
 38 39  1  0
 38 40  1  0
 16  6  1  0
 21 17  1  0
 28 23  1  0
 37 29  1  0
 13  8  1  0
 37 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 33 56  1  0
 33 57  1  0
 33 58  1  0
 34 59  1  0
 34 60  1  0
 34 61  1  0
 36 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 39 66  1  0
 39 67  1  0
 40 68  1  0
 40 69  1  0
 40 70  1  0
M  END

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       5.245   2.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.593   3.518   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.192   2.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.523   4.746   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.051   4.555   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.649   3.136   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.177   2.945   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.720   1.908   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.924   6.165   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       7.854   7.393   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.255   8.812   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.185  10.040   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.586  11.459   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.058  11.650   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.129  10.422   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.727   9.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.798   7.775   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.270   7.966   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       5.396   6.356   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.467   5.129   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.913   3.655   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.650   2.774   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.422   3.704   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.927   5.159   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.046   6.422   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.878   1.845   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       6.417   1.814   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0       7.957   1.784   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.864   0.341   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.283   0.939   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.608  -1.008   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.601  -0.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.571  -2.079   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0       4.373   0.390   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       2.833   0.420   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.781  -0.704   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.281  -0.354   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.166   1.120   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.887   2.244   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.387   1.894   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   19                                                  
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   11   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    9   20                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26   40                                             
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24                                                            
CONECT   26   22   27   34                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   26   35                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   22   35                                                  
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

COMPND    HMDB0259309
HETATM    1  C1  UNL     1      -3.480  -3.060  -3.257  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.784  -2.581  -2.029  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.599  -2.981  -1.769  1.00  0.00           O  
HETATM    4  O2  UNL     1      -3.340  -1.715  -1.132  1.00  0.00           O  
HETATM    5  C3  UNL     1      -2.694  -1.239   0.054  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.496   0.231  -0.009  1.00  0.00           C  
HETATM    7  N1  UNL     1      -3.452   1.018  -0.521  1.00  0.00           N  
HETATM    8  C5  UNL     1      -3.342   2.329  -0.610  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.356   3.102  -1.146  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.226   4.477  -1.234  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.061   5.037  -0.771  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.048   4.273  -0.237  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.181   2.908  -0.152  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.197   2.101   0.375  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.130   2.651   0.793  1.00  0.00           O  
HETATM   16  N2  UNL     1      -1.368   0.753   0.441  1.00  0.00           N  
HETATM   17  C12 UNL     1      -0.266   0.029   1.028  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.946   0.005   0.135  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.054  -0.187   1.114  1.00  0.00           C  
HETATM   20  O4  UNL     1       1.590   0.393   2.318  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.252   0.689   2.241  1.00  0.00           C  
HETATM   22  O5  UNL     1      -0.405   1.382   3.040  1.00  0.00           O  
HETATM   23  C16 UNL     1       2.467  -1.608   1.286  1.00  0.00           C  
HETATM   24  C17 UNL     1       1.867  -2.697   1.898  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.500  -3.919   1.897  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.737  -4.057   1.283  1.00  0.00           C  
HETATM   27  C20 UNL     1       4.321  -2.963   0.680  1.00  0.00           C  
HETATM   28  C21 UNL     1       3.701  -1.719   0.668  1.00  0.00           C  
HETATM   29  N3  UNL     1       4.129  -0.485   0.113  1.00  0.00           N  
HETATM   30  C22 UNL     1       4.976   0.233  -0.769  1.00  0.00           C  
HETATM   31  O6  UNL     1       6.049  -0.223  -1.227  1.00  0.00           O  
HETATM   32  C23 UNL     1       4.386   1.569  -1.041  1.00  0.00           C  
HETATM   33  C24 UNL     1       5.285   2.704  -0.721  1.00  0.00           C  
HETATM   34  C25 UNL     1       3.940   1.549  -2.502  1.00  0.00           C  
HETATM   35  N4  UNL     1       3.152   1.566  -0.252  1.00  0.00           N  
HETATM   36  O7  UNL     1       3.060   2.788   0.311  1.00  0.00           O  
HETATM   37  C26 UNL     1       3.311   0.561   0.746  1.00  0.00           C  
HETATM   38  C27 UNL     1      -3.422  -1.684   1.276  1.00  0.00           C  
HETATM   39  C28 UNL     1      -4.854  -1.184   1.320  1.00  0.00           C  
HETATM   40  C29 UNL     1      -3.467  -3.193   1.412  1.00  0.00           C  
HETATM   41  H1  UNL     1      -4.240  -3.810  -2.998  1.00  0.00           H  
HETATM   42  H2  UNL     1      -3.933  -2.156  -3.743  1.00  0.00           H  
HETATM   43  H3  UNL     1      -2.773  -3.473  -3.986  1.00  0.00           H  
HETATM   44  H4  UNL     1      -1.711  -1.741   0.014  1.00  0.00           H  
HETATM   45  H5  UNL     1      -5.280   2.671  -1.514  1.00  0.00           H  
HETATM   46  H6  UNL     1      -5.023   5.085  -1.655  1.00  0.00           H  
HETATM   47  H7  UNL     1      -2.922   6.107  -0.823  1.00  0.00           H  
HETATM   48  H8  UNL     1      -1.120   4.735   0.130  1.00  0.00           H  
HETATM   49  H9  UNL     1      -0.497  -1.002   1.345  1.00  0.00           H  
HETATM   50  H10 UNL     1       0.893  -0.787  -0.638  1.00  0.00           H  
HETATM   51  H11 UNL     1       1.031   0.994  -0.357  1.00  0.00           H  
HETATM   52  H12 UNL     1       0.912  -2.624   2.382  1.00  0.00           H  
HETATM   53  H13 UNL     1       2.042  -4.795   2.376  1.00  0.00           H  
HETATM   54  H14 UNL     1       4.201  -5.034   1.305  1.00  0.00           H  
HETATM   55  H15 UNL     1       5.277  -3.057   0.202  1.00  0.00           H  
HETATM   56  H16 UNL     1       5.531   3.223  -1.693  1.00  0.00           H  
HETATM   57  H17 UNL     1       6.268   2.314  -0.360  1.00  0.00           H  
HETATM   58  H18 UNL     1       4.852   3.446  -0.011  1.00  0.00           H  
HETATM   59  H19 UNL     1       2.892   1.177  -2.600  1.00  0.00           H  
HETATM   60  H20 UNL     1       4.095   2.530  -2.991  1.00  0.00           H  
HETATM   61  H21 UNL     1       4.554   0.806  -3.090  1.00  0.00           H  
HETATM   62  H22 UNL     1       2.686   2.774   1.224  1.00  0.00           H  
HETATM   63  H23 UNL     1       3.849   0.979   1.615  1.00  0.00           H  
HETATM   64  H24 UNL     1      -2.954  -1.320   2.219  1.00  0.00           H  
HETATM   65  H25 UNL     1      -5.252  -1.319   2.348  1.00  0.00           H  
HETATM   66  H26 UNL     1      -5.521  -1.758   0.646  1.00  0.00           H  
HETATM   67  H27 UNL     1      -4.934  -0.113   1.083  1.00  0.00           H  
HETATM   68  H28 UNL     1      -2.480  -3.631   1.223  1.00  0.00           H  
HETATM   69  H29 UNL     1      -4.279  -3.644   0.813  1.00  0.00           H  
HETATM   70  H30 UNL     1      -3.721  -3.427   2.484  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   38   44
CONECT    6    7    7   16
CONECT    7    8
CONECT    8    9    9   13
CONECT    9   10   45
CONECT   10   11   11   46
CONECT   11   12   47
CONECT   12   13   13   48
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   21   49
CONECT   18   19   50   51
CONECT   19   20   23   37
CONECT   20   21
CONECT   21   22   22
CONECT   23   24   24   28
CONECT   24   25   52
CONECT   25   26   26   53
CONECT   26   27   54
CONECT   27   28   28   55
CONECT   28   29
CONECT   29   30   37
CONECT   30   31   31   32
CONECT   32   33   34   35
CONECT   33   56   57   58
CONECT   34   59   60   61
CONECT   35   36   37
CONECT   36   62
CONECT   37   63
CONECT   38   39   40   64
CONECT   39   65   66   67
CONECT   40   68   69   70
END

HMDB0259309
     RDKit          3D
Tryptoquivaline
 70 75  0  0  0  0  0  0  0  0999 V2000
   -3.4796   -3.0600   -3.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837   -2.5807   -2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5992   -2.9813   -1.7691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397   -1.7149   -1.1320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941   -1.2391    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    0.2313   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    1.0177   -0.5207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422    2.3288   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3564    3.1023   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259    4.4768   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0614    5.0367   -0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    4.2731   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    2.9084   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971    2.1010    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300    2.6506    0.7929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3685    0.7530    0.4411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657    0.0285    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    0.0050    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.1872    1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    0.3929    2.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    0.6891    2.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051    1.3823    3.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -1.6078    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -2.6968    1.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -3.9187    1.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -4.0573    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208   -2.9634    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006   -1.7192    0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -0.4845    0.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    0.2332   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492   -0.2230   -1.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    1.5687   -1.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2849    2.7036   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    1.5493   -2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524    1.5664   -0.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    2.7877    0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106    0.5608    0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219   -1.6845    1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540   -1.1841    1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673   -3.1933    1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398   -3.8104   -2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9333   -2.1562   -3.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -3.4727   -3.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110   -1.7415    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2799    2.6707   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228    5.0848   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    6.1070   -0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198    4.7353    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -1.0019    1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -0.7865   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.9936   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9124   -2.6240    2.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0422   -4.7954    2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -5.0337    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -3.0572    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5311    3.2233   -1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    2.3144   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4460   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8921    1.1771   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0945    2.5299   -2.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541    0.8057   -3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    2.7738    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    0.9790    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541   -1.3203    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2517   -1.3190    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5208   -1.7582    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337   -0.1130    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -3.6306    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -3.6442    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212   -3.4272    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 19 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 35 37  1  0
  5 38  1  0
 38 39  1  0
 38 40  1  0
 16  6  1  0
 21 17  1  0
 28 23  1  0
 37 29  1  0
 13  8  1  0
 37 19  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 33 56  1  0
 33 57  1  0
 33 58  1  0
 34 59  1  0
 34 60  1  0
 34 61  1  0
 36 62  1  0
 37 63  1  0
 38 64  1  0
 39 65  1  0
 39 66  1  0
 39 67  1  0
 40 68  1  0
 40 69  1  0
 40 70  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(3-{1-hydroxy-2,2-dimethyl-3,5'-dioxo-1,2,3,9a-tetrahydrospiro[imidazo[1,2-a]indole-9,2'-oxolane]-4'-yl}-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl acetic acid	Generator

Chemical Formula

C₂₉H₃₀N₄O₇

Average Molecular Weight

546.58

Monoisotopic Molecular Weight

546.211449322

IUPAC Name

1-(3-{1-hydroxy-2,2-dimethyl-3,5'-dioxo-1,2,3,9a-tetrahydrospiro[imidazolidino[1,2-a]indole-9,2'-oxolane]-4'-yl}-4-oxo-3,4-dihydroquinazolin-2-yl)-2-methylpropyl acetate

Traditional Name

1-(3-{1-hydroxy-2,2-dimethyl-3,5'-dioxo-9aH-spiro[imidazolidino[1,2-a]indole-9,2'-oxolane]-4'-yl}-4-oxoquinazolin-2-yl)-2-methylpropyl acetate

CAS Registry Number

Not Available

SMILES

CC(C)C(OC(C)=O)C1=NC2=CC=CC=C2C(=O)N1C1CC2(OC1=O)C1N(O)C(C)(C)C(=O)N1C1=CC=CC=C21

InChI Identifier

InChI=1S/C29H30N4O7/c1-15(2)22(39-16(3)34)23-30-19-12-8-6-10-17(19)24(35)31(23)21-14-29(40-25(21)36)18-11-7-9-13-20(18)32-26(29)33(38)28(4,5)27(32)37/h6-13,15,21-22,26,38H,14H2,1-5H3

InChI Key

CYNVLFGDEQQUPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Beta amino acid or derivatives
Benzoic acid or derivatives
2-heteroaryl carboxamide
Benzoyl
Thiazolecarboxamide
Thiazolecarboxylic acid or derivatives
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Azole
Heteroaromatic compound
Vinylogous amide
Thiazole
Carboxamide group
Isothiourea
Secondary carboxylic acid amide
Organic 1,3-dipolar compound
Organoheterocyclic compound
Carboxylic acid
Amidine
Carboxylic acid amidine
Azacycle
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	2.44	ALOGPS
logP	2.72	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	14.75	ChemAxon
pKa (Strongest Basic)	1.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	129.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	142.18 m³·mol⁻¹	ChemAxon
Polarizability	56.46 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DeepCCS	[M-2H]-	241.17	30932474
DeepCCS	[M+Na]+	216.592	30932474
AllCCS	[M+H]+	223.8	32859911
AllCCS	[M+H-H2O]+	222.2	32859911
AllCCS	[M+NH4]+	225.1	32859911
AllCCS	[M+Na]+	225.5	32859911
AllCCS	[M-H]-	223.6	32859911
AllCCS	[M+Na-2H]-	224.7	32859911
AllCCS	[M+HCOO]-	226.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tryptoquivaline	CC(C)C(OC(C)=O)C1=NC2=CC=CC=C2C(=O)N1C1CC2(OC1=O)C1N(O)C(C)(C)C(=O)N1C1=CC=CC=C21	5509.7	Standard polar	33892256
Tryptoquivaline	CC(C)C(OC(C)=O)C1=NC2=CC=CC=C2C(=O)N1C1CC2(OC1=O)C1N(O)C(C)(C)C(=O)N1C1=CC=CC=C21	4020.7	Standard non polar	33892256
Tryptoquivaline	CC(C)C(OC(C)=O)C1=NC2=CC=CC=C2C(=O)N1C1CC2(OC1=O)C1N(O)C(C)(C)C(=O)N1C1=CC=CC=C21	4071.9	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17614395

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16681745

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Tryptoquivaline (HMDB0259309)

MOL for HMDB0259309 (Tryptoquivaline)

3D MOL for HMDB0259309 (Tryptoquivaline)

3D SDF for HMDB0259309 (Tryptoquivaline)

3D-SDF for HMDB0259309 (Tryptoquivaline)

PDB for HMDB0259309 (Tryptoquivaline)

3D PDB for HMDB0259309 (Tryptoquivaline)

SMILES for HMDB0259309 (Tryptoquivaline)

INCHI for HMDB0259309 (Tryptoquivaline)

Structure for HMDB0259309 (Tryptoquivaline)

3D Structure for HMDB0259309 (Tryptoquivaline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized