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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:53:40 UTC

Update Date

2022-03-07 02:53:59 UTC

HMDB ID

HMDB0034101

Secondary Accession Numbers

HMDB34101

Metabolite Identification

Common Name

Adouetine Y

Description

Adouetine Y belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Adouetine Y has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make adouetine y a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Adouetine Y.

Structure

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


  Mrv0541 05061307342D          

 42 45  0  0  0  0            999 V2000
   -0.9746   -3.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815   -3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -2.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4374   -2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232   -2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702   -2.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590   -1.5198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306   -0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911   -0.0415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -0.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2873   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    0.1026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    0.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6640    2.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8266   -1.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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 37 38  1  0  0  0  0
  3 42  1  0  0  0  0
 25 42  1  0  0  0  0
M  END

HMDB0034101
     RDKit          3D
Adouetine Y
 82 85  0  0  0  0  0  0  0  0999 V2000
    1.1235    4.3476   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699    3.2666   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.1210   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    2.4486   -2.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779    0.9130   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -0.1398   -1.3482 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -1.3860   -1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -2.3431   -1.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -1.9437   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -1.0265   -0.5957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -0.6542   -1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -1.2311   -2.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131    0.2955   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3005   -3.9225   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7837   -5.1394    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -4.2804    1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4774   -2.3319    1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9632   -0.2002    2.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -0.4498    2.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1456    1.3496    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.8759   -0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 76  1  0
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 37 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
M  END


  Mrv0541 05061307342D          

 42 45  0  0  0  0            999 V2000
   -0.9746   -3.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815   -3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189   -2.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -2.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4232   -2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702   -2.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590   -1.5198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9306   -0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4746    4.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7806   -1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   -1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417   -0.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626   -0.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441   -1.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838   -1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8218    1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    0.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670    1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    2.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032    1.5397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266   -1.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3060   -0.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    0.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -2.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  2  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  2  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  2  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  3 42  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034101

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H40N4O4/c1-5-23(2)29-33(40)35-21-20-24-16-18-27(19-17-24)42-31(26-14-10-7-11-15-26)30(34(41)36-29)37-32(39)28(38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-31H,5,22H2,1-4H3,(H,35,40)(H,36,41)(H,37,39)/b21-20-

> <INCHI_KEY>
GVFKEVFAPIUOAI-MRCUWXFGSA-N

> <FORMULA>
C34H40N4O4

> <MOLECULAR_WEIGHT>
568.7058

> <EXACT_MASS>
568.304955788

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
60.20273769989086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(10Z)-7-(butan-2-yl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.775052118666666

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.40111258451985

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.216122704326207

> <JCHEM_PKA_STRONGEST_BASIC>
7.241472983283279

> <JCHEM_POLAR_SURFACE_AREA>
99.77

> <JCHEM_REFRACTIVITY>
163.58500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)-N-[(10Z)-5,8-dioxo-3-phenyl-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034101
     RDKit          3D
Adouetine Y
 82 85  0  0  0  0  0  0  0  0999 V2000
    1.1235    4.3476   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699    3.2666   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.1210   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    2.4486   -2.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779    0.9130   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -0.1398   -1.3482 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -1.3860   -1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -2.3431   -1.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -1.9437   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -1.0265   -0.5957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -0.6542   -1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -1.2311   -2.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131    0.2955   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    0.1273    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844    1.1645    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9291    0.9218    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8564    1.9054    1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0918    3.3780    1.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3650    0.4700   -1.5864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    1.0461   -2.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023   -0.7644   -1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -3.2756   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -3.9225   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -4.7944   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371   -5.4115   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837   -5.1394    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -4.2804    1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -3.6860    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210   -3.3572    0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -2.3319    1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883   -2.1196    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209   -1.0708    1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632   -0.2002    2.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -0.4498    2.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -1.5036    2.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    0.9676    3.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    2.1031    2.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168    2.1352    1.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    1.3496    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.8759   -0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4779    3.8688   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    3.7243    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    2.9403    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    1.7612   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299    3.5364   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    2.2261   -2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    1.8515   -3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    0.7266    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    0.1545   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -2.2486   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -0.5620    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    1.3070   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158   -0.8633    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    0.1892    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507   -0.0134    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9187    1.7231    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1532    3.9278    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    4.3594    2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218    2.6709    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924    0.2839   -3.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710    1.6350   -3.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    1.7330   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -1.1473   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939   -0.6252   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -1.5464   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   -3.9486   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -5.0304   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -6.0839   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -5.6200    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252   -4.0688    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299   -3.0037    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437   -2.7186    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -1.1464    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    0.0556    3.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -1.5275    2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.1032    4.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104    3.0500    3.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507    3.0345    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  7  8  2  0
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 13 14  1  0
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 39 81  1  0
 40 82  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.819  -6.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.339  -6.424   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.035  -4.882   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.206  -3.840   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.683  -4.371   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.989  -5.905   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.523  -5.598   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.984  -4.064   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -4.217  -2.837   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -4.678  -1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.604  -0.229   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.223  -0.077   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.996  -1.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.536  -1.150   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.293   0.192   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.510   1.517   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.266   2.859   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.483   4.185   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.239   5.526   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.456   6.852   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.213   8.193   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.753   8.209   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.536   6.883   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.779   5.541   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.457  -2.376   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.991  -2.223   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.625  -0.819   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.157  -0.666   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.056  -1.917   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.422  -3.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.890  -3.473   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.401   2.430   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.270   1.159   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.806   1.276   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.472   2.665   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.563   4.215   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       2.806   2.874   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       3.589   1.548   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.543  -2.545   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.171  -0.927   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.030   1.502   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.237  -3.861   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   40                                                  
CONECT   11   10   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   39                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   41                                                  
CONECT   17   16   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   19   23                                                       
CONECT   25   14   26   42                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   26   30                                                       
CONECT   32   33                                                            
CONECT   33   11   32   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   17   36   38                                                  
CONECT   38   37                                                            
CONECT   39   13                                                            
CONECT   40   10                                                            
CONECT   41   16                                                            
CONECT   42    3   25                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0034101
HETATM    1  C1  UNL     1       1.124   4.348  -0.760  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.970   3.267  -0.081  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.069   2.121  -1.027  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.711   2.449  -2.345  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.778   0.913  -0.344  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.816  -0.140  -1.348  1.00  0.00           N  
HETATM    7  C6  UNL     1       2.257  -1.386  -1.441  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.982  -2.343  -1.946  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.932  -1.944  -1.082  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.032  -1.026  -0.596  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.239  -0.654  -1.263  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.412  -1.231  -2.393  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.213   0.296  -0.734  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.603   0.127   0.690  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.584   1.165   1.075  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.929   0.922   0.996  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.856   1.905   1.351  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.456   3.150   1.792  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.092   3.378   1.865  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.177   2.407   1.515  1.00  0.00           C  
HETATM   21  N3  UNL     1      -3.365   0.470  -1.586  1.00  0.00           N  
HETATM   22  C17 UNL     1      -2.990   1.046  -2.873  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.102  -0.764  -1.776  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.026  -3.276  -0.407  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.301  -3.922  -0.232  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.815  -4.794  -1.177  1.00  0.00           C  
HETATM   27  C22 UNL     1      -2.037  -5.411  -1.053  1.00  0.00           C  
HETATM   28  C23 UNL     1      -2.784  -5.139   0.079  1.00  0.00           C  
HETATM   29  C24 UNL     1      -2.330  -4.280   1.058  1.00  0.00           C  
HETATM   30  C25 UNL     1      -1.089  -3.686   0.881  1.00  0.00           C  
HETATM   31  O3  UNL     1       1.721  -3.357   0.804  1.00  0.00           O  
HETATM   32  C26 UNL     1       2.477  -2.332   1.406  1.00  0.00           C  
HETATM   33  C27 UNL     1       3.788  -2.120   1.111  1.00  0.00           C  
HETATM   34  C28 UNL     1       4.521  -1.071   1.721  1.00  0.00           C  
HETATM   35  C29 UNL     1       3.963  -0.200   2.648  1.00  0.00           C  
HETATM   36  C30 UNL     1       2.624  -0.450   2.932  1.00  0.00           C  
HETATM   37  C31 UNL     1       1.899  -1.504   2.315  1.00  0.00           C  
HETATM   38  C32 UNL     1       4.710   0.968   3.227  1.00  0.00           C  
HETATM   39  C33 UNL     1       4.609   2.103   2.473  1.00  0.00           C  
HETATM   40  N4  UNL     1       4.617   2.135   1.068  1.00  0.00           N  
HETATM   41  C34 UNL     1       4.146   1.350   0.051  1.00  0.00           C  
HETATM   42  O4  UNL     1       5.056   0.876  -0.752  1.00  0.00           O  
HETATM   43  H1  UNL     1       1.755   5.083  -1.298  1.00  0.00           H  
HETATM   44  H2  UNL     1       0.488   4.845   0.022  1.00  0.00           H  
HETATM   45  H3  UNL     1       0.478   3.869  -1.520  1.00  0.00           H  
HETATM   46  H4  UNL     1       2.954   3.724   0.093  1.00  0.00           H  
HETATM   47  H5  UNL     1       1.468   2.940   0.842  1.00  0.00           H  
HETATM   48  H6  UNL     1       1.044   1.761  -1.246  1.00  0.00           H  
HETATM   49  H7  UNL     1       2.530   3.536  -2.547  1.00  0.00           H  
HETATM   50  H8  UNL     1       3.795   2.226  -2.364  1.00  0.00           H  
HETATM   51  H9  UNL     1       2.272   1.851  -3.190  1.00  0.00           H  
HETATM   52  H10 UNL     1       2.095   0.727   0.477  1.00  0.00           H  
HETATM   53  H11 UNL     1       3.424   0.154  -2.196  1.00  0.00           H  
HETATM   54  H12 UNL     1       0.485  -2.249  -2.111  1.00  0.00           H  
HETATM   55  H13 UNL     1       0.110  -0.562   0.321  1.00  0.00           H  
HETATM   56  H14 UNL     1      -1.692   1.307  -0.782  1.00  0.00           H  
HETATM   57  H15 UNL     1      -3.116  -0.863   0.873  1.00  0.00           H  
HETATM   58  H16 UNL     1      -1.736   0.189   1.394  1.00  0.00           H  
HETATM   59  H17 UNL     1      -5.351  -0.013   0.673  1.00  0.00           H  
HETATM   60  H18 UNL     1      -6.919   1.723   1.292  1.00  0.00           H  
HETATM   61  H19 UNL     1      -6.153   3.928   2.072  1.00  0.00           H  
HETATM   62  H20 UNL     1      -3.763   4.359   2.213  1.00  0.00           H  
HETATM   63  H21 UNL     1      -2.122   2.671   1.604  1.00  0.00           H  
HETATM   64  H22 UNL     1      -2.792   0.284  -3.645  1.00  0.00           H  
HETATM   65  H23 UNL     1      -3.871   1.635  -3.205  1.00  0.00           H  
HETATM   66  H24 UNL     1      -2.153   1.733  -2.687  1.00  0.00           H  
HETATM   67  H25 UNL     1      -3.837  -1.147  -2.785  1.00  0.00           H  
HETATM   68  H26 UNL     1      -5.194  -0.625  -1.744  1.00  0.00           H  
HETATM   69  H27 UNL     1      -3.846  -1.546  -1.051  1.00  0.00           H  
HETATM   70  H28 UNL     1       1.588  -3.949  -1.124  1.00  0.00           H  
HETATM   71  H29 UNL     1      -0.248  -5.030  -2.084  1.00  0.00           H  
HETATM   72  H30 UNL     1      -2.392  -6.084  -1.821  1.00  0.00           H  
HETATM   73  H31 UNL     1      -3.746  -5.620   0.186  1.00  0.00           H  
HETATM   74  H32 UNL     1      -2.925  -4.069   1.952  1.00  0.00           H  
HETATM   75  H33 UNL     1      -0.730  -3.004   1.659  1.00  0.00           H  
HETATM   76  H34 UNL     1       4.444  -2.719   0.400  1.00  0.00           H  
HETATM   77  H35 UNL     1       5.560  -1.146   1.278  1.00  0.00           H  
HETATM   78  H36 UNL     1       1.886   0.056   3.621  1.00  0.00           H  
HETATM   79  H37 UNL     1       0.834  -1.527   2.709  1.00  0.00           H  
HETATM   80  H38 UNL     1       5.326   1.103   4.145  1.00  0.00           H  
HETATM   81  H39 UNL     1       4.510   3.050   3.029  1.00  0.00           H  
HETATM   82  H40 UNL     1       5.151   3.034   0.704  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4    5   48
CONECT    4   49   50   51
CONECT    5    6   41   52
CONECT    6    7   53
CONECT    7    8    8    9
CONECT    9   10   24   54
CONECT   10   11   55
CONECT   11   12   12   13
CONECT   13   14   21   56
CONECT   14   15   57   58
CONECT   15   16   16   20
CONECT   16   17   59
CONECT   17   18   18   60
CONECT   18   19   61
CONECT   19   20   20   62
CONECT   20   63
CONECT   21   22   23
CONECT   22   64   65   66
CONECT   23   67   68   69
CONECT   24   25   31   70
CONECT   25   26   26   30
CONECT   26   27   71
CONECT   27   28   28   72
CONECT   28   29   73
CONECT   29   30   30   74
CONECT   30   75
CONECT   31   32
CONECT   32   33   33   37
CONECT   33   34   76
CONECT   34   35   35   77
CONECT   35   36   38
CONECT   36   37   37   78
CONECT   37   79
CONECT   38   39   39   80
CONECT   39   40   81
CONECT   40   41   82
CONECT   41   42   42
END

HMDB0034101
     RDKit          3D
Adouetine Y
 82 85  0  0  0  0  0  0  0  0999 V2000
    1.1235    4.3476   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699    3.2666   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.1210   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    2.4486   -2.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779    0.9130   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -0.1398   -1.3482 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -1.3860   -1.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -2.3431   -1.9464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9318   -1.9437   -1.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -1.0265   -0.5957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -0.6542   -1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4123   -1.2311   -2.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131    0.2955   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    0.1273    0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5844    1.1645    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9291    0.9218    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8564    1.9054    1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560    3.1500    1.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918    3.3780    1.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771    2.4073    1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    0.4700   -1.5864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896    1.0461   -2.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023   -0.7644   -1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -3.2756   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -3.9225   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -4.7944   -1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0371   -5.4115   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837   -5.1394    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -4.2804    1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -3.6860    0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210   -3.3572    0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -2.3319    1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883   -2.1196    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5209   -1.0708    1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632   -0.2002    2.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242   -0.4498    2.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -1.5036    2.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    0.9676    3.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    2.1031    2.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168    2.1352    1.0677 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    1.3496    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.8759   -0.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548    5.0834   -1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    4.8453    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    3.8688   -1.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    3.7243    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    2.9403    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    1.7612   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299    3.5364   -2.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    2.2261   -2.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    1.8515   -3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    0.7266    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    0.1545   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -2.2486   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -0.5620    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    1.3070   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1158   -0.8633    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    0.1892    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507   -0.0134    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9187    1.7231    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1532    3.9278    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7634    4.3594    2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218    2.6709    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7924    0.2839   -3.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8710    1.6350   -3.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    1.7330   -2.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373   -1.1473   -2.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939   -0.6252   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -1.5464   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   -3.9486   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -5.0304   -2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -6.0839   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -5.6200    0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252   -4.0688    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299   -3.0037    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437   -2.7186    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605   -1.1464    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    0.0556    3.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -1.5275    2.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.1032    4.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104    3.0500    3.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507    3.0345    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  1  0
 21 23  1  0
  9 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 24 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 35 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41  5  1  0
 20 15  1  0
 30 25  1  0
 37 32  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  6 53  1  0
  9 54  1  0
 10 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 19 62  1  0
 20 63  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 24 70  1  0
 26 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  0
 33 76  1  0
 34 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-(dimethylamino)-N-[7-(1-Methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]benzenepropanamide, 9ci	HMDB
N-[(10Z)-7-(Butan-2-yl)-5,8-dihydroxy-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidate	Generator

Chemical Formula

C₃₄H₄₀N₄O₄

Average Molecular Weight

568.7058

Monoisotopic Molecular Weight

568.304955788

IUPAC Name

N-[(10Z)-7-(butan-2-yl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide

Traditional Name

2-(dimethylamino)-N-[(10Z)-5,8-dioxo-3-phenyl-7-(sec-butyl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-phenylpropanamide

CAS Registry Number

19542-38-2

SMILES

CCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H40N4O4/c1-5-23(2)29-33(40)35-21-20-24-16-18-27(19-17-24)42-31(26-14-10-7-11-15-26)30(34(41)36-29)37-32(39)28(38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-31H,5,22H2,1-4H3,(H,35,40)(H,36,41)(H,37,39)/b21-20-

InChI Key

GVFKEVFAPIUOAI-MRCUWXFGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Phenylalanine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Alkyl aryl ether
Aralkylamine
Fatty amide
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Amino acid or derivatives
Lactam
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Oxacycle
Ether
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen 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: HMDB0034101)
Cell membrane (HMDB: HMDB0034101)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034101)

Source

Exogenous

Exogenous (HMDB: HMDB0034101)

Food

Food (HMDB: HMDB0034101)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0034101)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034101)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	292 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.03 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0019 g/L	ALOGPS
logP	4.24	ALOGPS
logP	4.78	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	11.22	ChemAxon
pKa (Strongest Basic)	7.24	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	163.58 m³·mol⁻¹	ChemAxon
Polarizability	60.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	231.69	30932474
DeepCCS	[M-H]-	229.6	30932474
DeepCCS	[M-2H]-	262.841	30932474
DeepCCS	[M+Na]+	237.525	30932474
AllCCS	[M+H]+	242.4	32859911
AllCCS	[M+H-H2O]+	241.0	32859911
AllCCS	[M+NH4]+	243.7	32859911
AllCCS	[M+Na]+	244.1	32859911
AllCCS	[M-H]-	224.3	32859911
AllCCS	[M+Na-2H]-	226.4	32859911
AllCCS	[M+HCOO]-	228.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Adouetine Y	CCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C1=CC=CC=C1	5994.8	Standard polar	33892256
Adouetine Y	CCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C1=CC=CC=C1	3513.1	Standard non polar	33892256
Adouetine Y	CCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(OC2=CC=C(C=C2)\C=C/NC1=O)C1=CC=CC=C1	4585.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Adouetine Y,1TMS,isomer #1	CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(=O)N1[Si](C)(C)C	4301.1	Semi standard non polar	33892256
Adouetine Y,1TMS,isomer #1	CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(=O)N1[Si](C)(C)C	3948.4	Standard non polar	33892256
Adouetine Y,1TMS,isomer #2	CCC(C)C1NC(=O)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\NC1=O)C=C2	4516.0	Semi standard non polar	33892256
Adouetine Y,1TMS,isomer #2	CCC(C)C1NC(=O)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\NC1=O)C=C2	3968.7	Standard non polar	33892256
Adouetine Y,1TMS,isomer #3	CCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N([Si](C)(C)C)C1=O)C=C2	4399.2	Semi standard non polar	33892256
Adouetine Y,1TMS,isomer #3	CCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N([Si](C)(C)C)C1=O)C=C2	4004.8	Standard non polar	33892256
Adouetine Y,2TMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(=O)N1[Si](C)(C)C	4108.2	Semi standard non polar	33892256
Adouetine Y,2TMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(=O)N1[Si](C)(C)C	4005.2	Standard non polar	33892256
Adouetine Y,2TMS,isomer #2	CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4205.7	Semi standard non polar	33892256
Adouetine Y,2TMS,isomer #2	CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C)C(=O)N1[Si](C)(C)C	3998.0	Standard non polar	33892256
Adouetine Y,2TMS,isomer #3	CCC(C)C1NC(=O)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N([Si](C)(C)C)C1=O)C=C2	4263.9	Semi standard non polar	33892256
Adouetine Y,2TMS,isomer #3	CCC(C)C1NC(=O)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N([Si](C)(C)C)C1=O)C=C2	4028.3	Standard non polar	33892256
Adouetine Y,3TMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4096.8	Semi standard non polar	33892256
Adouetine Y,3TMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C)C(=O)N1[Si](C)(C)C	4036.2	Standard non polar	33892256
Adouetine Y,1TBDMS,isomer #1	CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4562.5	Semi standard non polar	33892256
Adouetine Y,1TBDMS,isomer #1	CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4118.5	Standard non polar	33892256
Adouetine Y,1TBDMS,isomer #2	CCC(C)C1NC(=O)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\NC1=O)C=C2	4689.2	Semi standard non polar	33892256
Adouetine Y,1TBDMS,isomer #2	CCC(C)C1NC(=O)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\NC1=O)C=C2	4135.3	Standard non polar	33892256
Adouetine Y,1TBDMS,isomer #3	CCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C1=O)C=C2	4641.0	Semi standard non polar	33892256
Adouetine Y,1TBDMS,isomer #3	CCC(C)C1NC(=O)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C1=O)C=C2	4136.3	Standard non polar	33892256
Adouetine Y,2TBDMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4619.5	Semi standard non polar	33892256
Adouetine Y,2TBDMS,isomer #1	CCC(C)C1C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(NC(=O)C(CC2=CC=CC=C2)N(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4295.1	Standard non polar	33892256
Adouetine Y,2TBDMS,isomer #2	CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4659.3	Semi standard non polar	33892256
Adouetine Y,2TBDMS,isomer #2	CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C2=CC=CC=C2)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	4334.9	Standard non polar	33892256
Adouetine Y,2TBDMS,isomer #3	CCC(C)C1NC(=O)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C1=O)C=C2	4703.7	Semi standard non polar	33892256
Adouetine Y,2TBDMS,isomer #3	CCC(C)C1NC(=O)C(N(C(=O)C(CC2=CC=CC=C2)N(C)C)[Si](C)(C)C(C)(C)C)C(C2=CC=CC=C2)OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C1=O)C=C2	4323.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Adouetine Y GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3900100000-e4a8ba041b7de706c9be	2017-09-01	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 - Adouetine Y 10V, Positive-QTOF	splash10-014l-0307090000-52ab2f8daf15a1fdd86e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine Y 20V, Positive-QTOF	splash10-0005-0906000000-3b07e41aa669586b72d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine Y 40V, Positive-QTOF	splash10-0zov-5904000000-b962b2b831ed3dcb487c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine Y 10V, Negative-QTOF	splash10-014i-0101090000-b9699b74c42212514d47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine Y 20V, Negative-QTOF	splash10-00r6-1405090000-6d51a0d59be64930f0dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine Y 40V, Negative-QTOF	splash10-0536-8509200000-7740988c8399dec7b1df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine Y 10V, Negative-QTOF	splash10-014i-0000090000-34aa63d33a719e247614	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine Y 20V, Negative-QTOF	splash10-0006-1309120000-f21a5121bb08675673c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine Y 40V, Negative-QTOF	splash10-014i-1409500000-9987a75d08afbe9fc16a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine Y 10V, Positive-QTOF	splash10-014i-0000090000-0a52c7289f59821d73b6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine Y 20V, Positive-QTOF	splash10-014i-2502190000-598fe83af39337688bce	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adouetine Y 40V, Positive-QTOF	splash10-002r-3309000000-07ae7f594dddf0c77f2e	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5316543

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1840531

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 Adouetine Y (HMDB0034101)

MOL for HMDB0034101 (Adouetine Y)

3D MOL for HMDB0034101 (Adouetine Y)

3D SDF for HMDB0034101 (Adouetine Y)

3D-SDF for HMDB0034101 (Adouetine Y)

PDB for HMDB0034101 (Adouetine Y)

3D PDB for HMDB0034101 (Adouetine Y)

SMILES for HMDB0034101 (Adouetine Y)

INCHI for HMDB0034101 (Adouetine Y)

Structure for HMDB0034101 (Adouetine Y)

3D Structure for HMDB0034101 (Adouetine Y)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra