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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:17:10 UTC

Update Date

2022-03-07 02:54:06 UTC

HMDB ID

HMDB0034441

Secondary Accession Numbers

HMDB34441

Metabolite Identification

Common Name

Americine

Description

Americine 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. Americine 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 americine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Americine.

Structure

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


  Mrv0541 05061307492D          

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  1 40  1  0  0  0  0
 22 40  1  0  0  0  0
M  END

HMDB0034441
     RDKit          3D
Americine
 79 82  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061307492D          

 40 43  0  0  0  0            999 V2000
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    0.4711    2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328   -1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056   -1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -2.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -2.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058   -2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    2.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  1 40  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034441

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(C(C)C)C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CNC3=CC=CC=C23)NC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H39N5O4/c1-18(2)26(32-5)30(38)36-27-28(19(3)4)40-22-12-10-20(11-13-22)14-15-33-29(37)25(35-31(27)39)16-21-17-34-24-9-7-6-8-23(21)24/h6-15,17-19,25-28,32,34H,16H2,1-5H3,(H,33,37)(H,35,39)(H,36,38)/b15-14-

> <INCHI_KEY>
SBDJWBSJRCPRDV-PFONDFGASA-N

> <FORMULA>
C31H39N5O4

> <MOLECULAR_WEIGHT>
545.6725

> <EXACT_MASS>
545.300204761

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
58.84477127537057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methyl-2-(methylamino)butanamide

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.566027568000001

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.475462583445221

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.28560739101041

> <JCHEM_PKA_STRONGEST_BASIC>
8.899908875635521

> <JCHEM_POLAR_SURFACE_AREA>
124.35000000000001

> <JCHEM_REFRACTIVITY>
153.90739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(10Z)-7-(1H-indol-3-ylmethyl)-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methyl-2-(methylamino)butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034441
     RDKit          3D
Americine
 79 82  0  0  0  0  0  0  0  0999 V2000
   -3.4382    4.2042    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    3.5786   -0.7880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    2.1323   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930    1.5231    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014    2.2920    1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    0.1801    0.3162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -0.4712    1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -0.6039    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.7329    2.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -0.6275    0.0866 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   -0.0605   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    1.4305   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530    1.7829   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    1.9893    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    2.2421    1.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7599    2.2082    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.4123   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5954    2.3396   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277    2.0555   -2.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904    1.8474   -2.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    1.9200   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -0.6437   -2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -0.1187   -3.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424   -1.5172   -2.2700 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881   -2.8565   -2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -3.9255   -2.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340   -3.7292   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -3.9391    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -3.6648    0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045   -3.1636    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -2.9580   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -3.2291   -1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -2.8734    1.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164   -1.5640    2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -1.5225    3.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -2.7483    3.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592   -1.7215    4.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337    1.7616   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888    0.2744   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146    2.2667   -2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071    4.7365    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973    3.5506    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    4.9711    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    3.9586   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    1.7851   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   -0.3963   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    0.3518    2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -1.1830    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -0.1878   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983    1.7974   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    1.8889   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    1.9395    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.4469    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    2.6316    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6416    2.5034   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788    1.9973   -3.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    1.6240   -2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960   -0.9769   -2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392   -3.1919   -2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547   -4.7820   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -4.3236    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -3.9236    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -2.5995   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655   -2.9414   -2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923   -1.3485    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -0.6424    3.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -2.7908    4.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -3.6256    3.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466   -2.5436    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -2.1261    5.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -0.7931    4.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655   -2.5063    3.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9811    2.2022    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -0.1314    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278   -0.2381   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8102    0.1124   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572    3.3465   -2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0676    1.8770   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272    1.7617   -2.9275 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 11 22  1  0
 22 23  2  0
 22 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
 30 31  1  0
 31 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
  3 38  1  0
 38 39  1  0
 38 40  1  0
 34  7  1  0
 21 13  1  0
 32 27  1  0
 21 16  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  6 46  1  0
  7 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 36 68  1  0
 36 69  1  0
 37 70  1  0
 37 71  1  0
 37 72  1  0
 38 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 40 77  1  0
 40 78  1  0
 40 79  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      -0.401   4.385   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.646   0.500   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.646   1.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.219   2.359   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.501   2.931   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.073   2.931   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.500   1.358   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.644   0.358   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.505  -2.074   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.790  -0.787   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.217  -0.787   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.298  -2.023   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.232  -1.845   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.987  -0.503   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.496  -0.806   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      -4.505   0.644   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -5.792   1.071   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.509   2.359   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.792   3.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.598   5.317   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.178   5.913   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.952   4.981   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.146   3.453   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.567   2.858   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.787   0.644   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       5.078   1.071   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       6.509   1.215   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.365   3.647   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.791   3.647   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.219   4.934   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.779   6.777   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.879   5.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.261   4.559   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.675  -2.336   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.930  -3.227   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.786  -4.760   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.387  -5.402   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.131  -4.511   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.275  -2.978   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.556   5.223   0.000  0.00  0.00           O+0
CONECT    1    6   32   40                                                  
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3   26   29                                                  
CONECT    5    3    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8   25                                                  
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    9   11   16                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   39                                                  
CONECT   14   13   15                                                       
CONECT   15   14   34                                                       
CONECT   16   10   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24                                                       
CONECT   24   19   23                                                       
CONECT   25    7   11                                                       
CONECT   26    4   27                                                       
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29    4   28   30                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32    1   31   33                                                  
CONECT   33   32                                                            
CONECT   34   15   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   13   34   38                                                  
CONECT   40    1   22                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0034441
HETATM    1  C1  UNL     1      -3.438   4.204   0.364  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.892   3.579  -0.788  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.965   2.132  -0.811  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.193   1.523   0.298  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.901   2.292   1.279  1.00  0.00           O  
HETATM    6  N2  UNL     1      -1.779   0.180   0.316  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.027  -0.471   1.398  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.398  -0.604   1.174  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.073  -0.733   2.297  1.00  0.00           O  
HETATM   10  N3  UNL     1       1.242  -0.628   0.087  1.00  0.00           N  
HETATM   11  C6  UNL     1       1.199  -0.060  -1.216  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.378   1.430  -1.012  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.653   1.783  -0.330  1.00  0.00           C  
HETATM   14  C9  UNL     1       2.773   1.989   1.028  1.00  0.00           C  
HETATM   15  N4  UNL     1       4.047   2.242   1.290  1.00  0.00           N  
HETATM   16  C10 UNL     1       4.760   2.208   0.147  1.00  0.00           C  
HETATM   17  C11 UNL     1       6.099   2.412  -0.151  1.00  0.00           C  
HETATM   18  C12 UNL     1       6.595   2.340  -1.445  1.00  0.00           C  
HETATM   19  C13 UNL     1       5.728   2.055  -2.467  1.00  0.00           C  
HETATM   20  C14 UNL     1       4.390   1.847  -2.191  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.890   1.920  -0.884  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.075  -0.644  -2.257  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.619  -0.119  -3.391  1.00  0.00           O  
HETATM   24  N5  UNL     1       3.142  -1.517  -2.270  1.00  0.00           N  
HETATM   25  C17 UNL     1       3.488  -2.856  -2.431  1.00  0.00           C  
HETATM   26  C18 UNL     1       2.657  -3.926  -2.320  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.534  -3.729  -1.356  1.00  0.00           C  
HETATM   28  C20 UNL     1       1.659  -3.939   0.019  1.00  0.00           C  
HETATM   29  C21 UNL     1       0.625  -3.665   0.942  1.00  0.00           C  
HETATM   30  C22 UNL     1      -0.605  -3.164   0.551  1.00  0.00           C  
HETATM   31  C23 UNL     1      -0.751  -2.958  -0.801  1.00  0.00           C  
HETATM   32  C24 UNL     1       0.279  -3.229  -1.721  1.00  0.00           C  
HETATM   33  O4  UNL     1      -1.636  -2.873   1.497  1.00  0.00           O  
HETATM   34  C25 UNL     1      -1.816  -1.564   2.015  1.00  0.00           C  
HETATM   35  C26 UNL     1      -2.008  -1.523   3.506  1.00  0.00           C  
HETATM   36  C27 UNL     1      -2.889  -2.748   3.889  1.00  0.00           C  
HETATM   37  C28 UNL     1      -0.759  -1.722   4.323  1.00  0.00           C  
HETATM   38  C29 UNL     1      -4.434   1.762  -0.798  1.00  0.00           C  
HETATM   39  C30 UNL     1      -4.689   0.274  -0.810  1.00  0.00           C  
HETATM   40  C31 UNL     1      -5.015   2.267  -2.125  1.00  0.00           C  
HETATM   41  H1  UNL     1      -2.607   4.737   0.902  1.00  0.00           H  
HETATM   42  H2  UNL     1      -3.897   3.551   1.115  1.00  0.00           H  
HETATM   43  H3  UNL     1      -4.200   4.971   0.056  1.00  0.00           H  
HETATM   44  H4  UNL     1      -3.108   3.959  -1.703  1.00  0.00           H  
HETATM   45  H5  UNL     1      -2.539   1.785  -1.763  1.00  0.00           H  
HETATM   46  H6  UNL     1      -2.017  -0.396  -0.501  1.00  0.00           H  
HETATM   47  H7  UNL     1      -1.102   0.352   2.215  1.00  0.00           H  
HETATM   48  H8  UNL     1       2.165  -1.183   0.202  1.00  0.00           H  
HETATM   49  H9  UNL     1       0.131  -0.188  -1.575  1.00  0.00           H  
HETATM   50  H10 UNL     1       0.498   1.797  -0.476  1.00  0.00           H  
HETATM   51  H11 UNL     1       1.400   1.889  -2.029  1.00  0.00           H  
HETATM   52  H12 UNL     1       1.952   1.939   1.717  1.00  0.00           H  
HETATM   53  H13 UNL     1       4.508   2.447   2.227  1.00  0.00           H  
HETATM   54  H14 UNL     1       6.771   2.632   0.669  1.00  0.00           H  
HETATM   55  H15 UNL     1       7.642   2.503  -1.642  1.00  0.00           H  
HETATM   56  H16 UNL     1       6.079   1.997  -3.494  1.00  0.00           H  
HETATM   57  H17 UNL     1       3.675   1.624  -2.979  1.00  0.00           H  
HETATM   58  H18 UNL     1       4.096  -0.977  -2.109  1.00  0.00           H  
HETATM   59  H19 UNL     1       4.539  -3.192  -2.668  1.00  0.00           H  
HETATM   60  H20 UNL     1       2.955  -4.782  -2.969  1.00  0.00           H  
HETATM   61  H21 UNL     1       2.496  -4.324   0.666  1.00  0.00           H  
HETATM   62  H22 UNL     1       0.960  -3.924   1.970  1.00  0.00           H  
HETATM   63  H23 UNL     1      -1.641  -2.599  -1.366  1.00  0.00           H  
HETATM   64  H24 UNL     1      -0.166  -2.941  -2.711  1.00  0.00           H  
HETATM   65  H25 UNL     1      -2.892  -1.348   1.633  1.00  0.00           H  
HETATM   66  H26 UNL     1      -2.606  -0.642   3.826  1.00  0.00           H  
HETATM   67  H27 UNL     1      -3.077  -2.791   4.958  1.00  0.00           H  
HETATM   68  H28 UNL     1      -2.394  -3.626   3.447  1.00  0.00           H  
HETATM   69  H29 UNL     1      -3.847  -2.544   3.338  1.00  0.00           H  
HETATM   70  H30 UNL     1      -1.107  -2.126   5.338  1.00  0.00           H  
HETATM   71  H31 UNL     1      -0.240  -0.793   4.607  1.00  0.00           H  
HETATM   72  H32 UNL     1      -0.166  -2.506   3.863  1.00  0.00           H  
HETATM   73  H33 UNL     1      -4.981   2.202   0.049  1.00  0.00           H  
HETATM   74  H34 UNL     1      -4.295  -0.131   0.156  1.00  0.00           H  
HETATM   75  H35 UNL     1      -4.228  -0.238  -1.650  1.00  0.00           H  
HETATM   76  H36 UNL     1      -5.810   0.112  -0.791  1.00  0.00           H  
HETATM   77  H37 UNL     1      -4.957   3.347  -2.197  1.00  0.00           H  
HETATM   78  H38 UNL     1      -6.068   1.877  -2.243  1.00  0.00           H  
HETATM   79  H39 UNL     1      -4.427   1.762  -2.927  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44
CONECT    3    4   38   45
CONECT    4    5    5    6
CONECT    6    7   46
CONECT    7    8   34   47
CONECT    8    9    9   10
CONECT   10   11   48
CONECT   11   12   22   49
CONECT   12   13   50   51
CONECT   13   14   14   21
CONECT   14   15   52
CONECT   15   16   53
CONECT   16   17   17   21
CONECT   17   18   54
CONECT   18   19   19   55
CONECT   19   20   56
CONECT   20   21   21   57
CONECT   22   23   23   24
CONECT   24   25   58
CONECT   25   26   26   59
CONECT   26   27   60
CONECT   27   28   28   32
CONECT   28   29   61
CONECT   29   30   30   62
CONECT   30   31   33
CONECT   31   32   32   63
CONECT   32   64
CONECT   33   34
CONECT   34   35   65
CONECT   35   36   37   66
CONECT   36   67   68   69
CONECT   37   70   71   72
CONECT   38   39   40   73
CONECT   39   74   75   76
CONECT   40   77   78   79
END

HMDB0034441
     RDKit          3D
Americine
 79 82  0  0  0  0  0  0  0  0999 V2000
   -3.4382    4.2042    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    3.5786   -0.7880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9649    2.1323   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930    1.5231    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014    2.2920    1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7785    0.1801    0.3162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -0.4712    1.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -0.6039    1.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726   -0.7329    2.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -0.6275    0.0866 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1995   -0.0605   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    1.4305   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530    1.7829   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733    1.9893    1.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    2.2421    1.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7599    2.2082    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.4123   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5954    2.3396   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277    2.0555   -2.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904    1.8474   -2.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    1.9200   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -0.6437   -2.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -0.1187   -3.3912 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424   -1.5172   -2.2700 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881   -2.8565   -2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -3.9255   -2.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340   -3.7292   -1.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -3.9391    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -3.6648    0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6045   -3.1636    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515   -2.9580   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790   -3.2291   -1.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355   -2.8734    1.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164   -1.5640    2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -1.5225    3.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -2.7483    3.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592   -1.7215    4.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337    1.7616   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6888    0.2744   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146    2.2667   -2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071    4.7365    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973    3.5506    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    4.9711    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084    3.9586   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    1.7851   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173   -0.3963   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    0.3518    2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -1.1830    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -0.1878   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4983    1.7974   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    1.8889   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    1.9395    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.4469    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    2.6316    0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6416    2.5034   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788    1.9973   -3.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    1.6240   -2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960   -0.9769   -2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392   -3.1919   -2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547   -4.7820   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964   -4.3236    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -3.9236    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -2.5995   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655   -2.9414   -2.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8923   -1.3485    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -0.6424    3.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -2.7908    4.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -3.6256    3.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466   -2.5436    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1069   -2.1261    5.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -0.7931    4.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1655   -2.5063    3.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9811    2.2022    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -0.1314    0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278   -0.2381   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8102    0.1124   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572    3.3465   -2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0676    1.8770   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272    1.7617   -2.9275 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
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 11 22  1  0
 22 23  2  0
 22 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
 30 31  1  0
 31 32  2  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
  3 38  1  0
 38 39  1  0
 38 40  1  0
 34  7  1  0
 21 13  1  0
 32 27  1  0
 21 16  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  3 45  1  0
  6 46  1  0
  7 47  1  0
 10 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 29 62  1  0
 31 63  1  0
 32 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 36 68  1  0
 36 69  1  0
 37 70  1  0
 37 71  1  0
 37 72  1  0
 38 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 40 77  1  0
 40 78  1  0
 40 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[7-(1H-indol-3-Ylmethyl)-3-(1-methylethyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-3-methyl-2-(methylamino)butanamide, 9ci	HMDB
N-[(10Z)-5,8-Dihydroxy-7-[(1H-indol-3-yl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-3-methyl-2-(methylamino)butanimidate	Generator

Chemical Formula

C₃₁H₃₉N₅O₄

Average Molecular Weight

545.6725

Monoisotopic Molecular Weight

545.300204761

IUPAC Name

N-[(10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methyl-2-(methylamino)butanamide

Traditional Name

N-[(10Z)-7-(1H-indol-3-ylmethyl)-3-isopropyl-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methyl-2-(methylamino)butanamide

CAS Registry Number

18867-84-0

SMILES

CNC(C(C)C)C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CNC3=CC=CC=C23)NC1=O)C(C)C

InChI Identifier

InChI=1S/C31H39N5O4/c1-18(2)26(32-5)30(38)36-27-28(19(3)4)40-22-12-10-20(11-13-22)14-15-33-29(37)25(35-31(27)39)16-21-17-34-24-9-7-6-8-23(21)24/h6-15,17-19,25-28,32,34H,16H2,1-5H3,(H,33,37)(H,35,39)(H,36,38)/b15-14-

InChI Key

SBDJWBSJRCPRDV-PFONDFGASA-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
Valine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Alkyl aryl ether
Fatty amide
N-acyl-amine
Fatty acyl
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Ether
Oxacycle
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034441)

Cellular substructure

Membrane (HMDB: HMDB0034441)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034441)

Source

Exogenous

Food

Food (HMDB: HMDB0034441)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0034441)

Not Available

Nutrient (HMDB: HMDB0034441)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	135.5 - 137 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.27 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	0.0036 g/L	ALOGPS
logP	2.9	ALOGPS
logP	3.57	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.29	ChemAxon
pKa (Strongest Basic)	8.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	124.35 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	153.91 m³·mol⁻¹	ChemAxon
Polarizability	58.84 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-2H]-	271.499	30932474
DeepCCS	[M+Na]+	246.545	30932474
AllCCS	[M+H]+	234.7	32859911
AllCCS	[M+H-H2O]+	233.3	32859911
AllCCS	[M+NH4]+	236.1	32859911
AllCCS	[M+Na]+	236.5	32859911
AllCCS	[M-H]-	221.7	32859911
AllCCS	[M+Na-2H]-	223.7	32859911
AllCCS	[M+HCOO]-	226.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Americine	CNC(C(C)C)C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CNC3=CC=CC=C23)NC1=O)C(C)C	5791.5	Standard polar	33892256
Americine	CNC(C(C)C)C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CNC3=CC=CC=C23)NC1=O)C(C)C	3888.3	Standard non polar	33892256
Americine	CNC(C(C)C)C(=O)NC1C(OC2=CC=C(C=C2)\C=C/NC(=O)C(CC2=CNC3=CC=CC=C23)NC1=O)C(C)C	4696.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Americine,1TMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C2	4765.3	Semi standard non polar	33892256
Americine,1TMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C2	4177.1	Standard non polar	33892256
Americine,1TMS,isomer #2	CNC(C(=O)N(C1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C	4561.5	Semi standard non polar	33892256
Americine,1TMS,isomer #2	CNC(C(=O)N(C1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C	4103.3	Standard non polar	33892256
Americine,1TMS,isomer #3	CNC(C(=O)NC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4594.2	Semi standard non polar	33892256
Americine,1TMS,isomer #3	CNC(C(=O)NC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4082.7	Standard non polar	33892256
Americine,1TMS,isomer #4	CNC(C(=O)NC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4750.5	Semi standard non polar	33892256
Americine,1TMS,isomer #4	CNC(C(=O)NC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4087.9	Standard non polar	33892256
Americine,1TMS,isomer #5	CNC(C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4589.5	Semi standard non polar	33892256
Americine,1TMS,isomer #5	CNC(C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4089.5	Standard non polar	33892256
Americine,2TMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C2	4573.6	Semi standard non polar	33892256
Americine,2TMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C2	4175.9	Standard non polar	33892256
Americine,2TMS,isomer #10	CNC(C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4522.8	Semi standard non polar	33892256
Americine,2TMS,isomer #10	CNC(C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4131.7	Standard non polar	33892256
Americine,2TMS,isomer #2	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C2	4729.9	Semi standard non polar	33892256
Americine,2TMS,isomer #2	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C2	4178.3	Standard non polar	33892256
Americine,2TMS,isomer #3	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C2	4598.0	Semi standard non polar	33892256
Americine,2TMS,isomer #3	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C2	4199.3	Standard non polar	33892256
Americine,2TMS,isomer #4	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C2	4610.9	Semi standard non polar	33892256
Americine,2TMS,isomer #4	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C2	4229.3	Standard non polar	33892256
Americine,2TMS,isomer #5	CNC(C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C	4424.7	Semi standard non polar	33892256
Americine,2TMS,isomer #5	CNC(C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C	4157.8	Standard non polar	33892256
Americine,2TMS,isomer #6	CNC(C(=O)N(C1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C	4509.0	Semi standard non polar	33892256
Americine,2TMS,isomer #6	CNC(C(=O)N(C1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C	4134.4	Standard non polar	33892256
Americine,2TMS,isomer #7	CNC(C(=O)N(C1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C	4344.9	Semi standard non polar	33892256
Americine,2TMS,isomer #7	CNC(C(=O)N(C1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C	4128.3	Standard non polar	33892256
Americine,2TMS,isomer #8	CNC(C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4347.8	Semi standard non polar	33892256
Americine,2TMS,isomer #8	CNC(C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4092.1	Standard non polar	33892256
Americine,2TMS,isomer #9	CNC(C(=O)NC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4535.3	Semi standard non polar	33892256
Americine,2TMS,isomer #9	CNC(C(=O)NC1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4100.2	Standard non polar	33892256
Americine,3TMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C2	4538.7	Semi standard non polar	33892256
Americine,3TMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C2	4200.7	Standard non polar	33892256
Americine,3TMS,isomer #10	CNC(C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4352.7	Semi standard non polar	33892256
Americine,3TMS,isomer #10	CNC(C(=O)NC1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4126.5	Standard non polar	33892256
Americine,3TMS,isomer #2	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C2	4412.3	Semi standard non polar	33892256
Americine,3TMS,isomer #2	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C2	4206.6	Standard non polar	33892256
Americine,3TMS,isomer #3	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C2	4450.9	Semi standard non polar	33892256
Americine,3TMS,isomer #3	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C2	4260.1	Standard non polar	33892256
Americine,3TMS,isomer #4	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C2	4561.0	Semi standard non polar	33892256
Americine,3TMS,isomer #4	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C2	4246.6	Standard non polar	33892256
Americine,3TMS,isomer #5	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C2	4591.6	Semi standard non polar	33892256
Americine,3TMS,isomer #5	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C2	4259.8	Standard non polar	33892256
Americine,3TMS,isomer #6	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C2	4510.1	Semi standard non polar	33892256
Americine,3TMS,isomer #6	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C2	4296.8	Standard non polar	33892256
Americine,3TMS,isomer #7	CNC(C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C	4383.4	Semi standard non polar	33892256
Americine,3TMS,isomer #7	CNC(C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C	4211.7	Standard non polar	33892256
Americine,3TMS,isomer #8	CNC(C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C	4238.3	Semi standard non polar	33892256
Americine,3TMS,isomer #8	CNC(C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C	4151.8	Standard non polar	33892256
Americine,3TMS,isomer #9	CNC(C(=O)N(C1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C	4322.2	Semi standard non polar	33892256
Americine,3TMS,isomer #9	CNC(C(=O)N(C1C(=O)NC(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C	4165.0	Standard non polar	33892256
Americine,4TMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C2	4435.0	Semi standard non polar	33892256
Americine,4TMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C)C=C2	4246.3	Standard non polar	33892256
Americine,4TMS,isomer #2	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C2	4447.3	Semi standard non polar	33892256
Americine,4TMS,isomer #2	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C2	4294.0	Standard non polar	33892256
Americine,4TMS,isomer #3	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C2	4376.1	Semi standard non polar	33892256
Americine,4TMS,isomer #3	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C2	4288.7	Standard non polar	33892256
Americine,4TMS,isomer #4	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C2	4503.9	Semi standard non polar	33892256
Americine,4TMS,isomer #4	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C)C4=CC=CC=C34)N([Si](C)(C)C)C(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C)[Si](C)(C)C)C=C2	4345.0	Standard non polar	33892256
Americine,4TMS,isomer #5	CNC(C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C	4275.8	Semi standard non polar	33892256
Americine,4TMS,isomer #5	CNC(C(=O)N(C1C(=O)N([Si](C)(C)C)C(CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C)C(C)C	4202.5	Standard non polar	33892256
Americine,1TBDMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C2	4997.8	Semi standard non polar	33892256
Americine,1TBDMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C2	4350.8	Standard non polar	33892256
Americine,1TBDMS,isomer #2	CNC(C(=O)N(C1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4772.3	Semi standard non polar	33892256
Americine,1TBDMS,isomer #2	CNC(C(=O)N(C1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4286.6	Standard non polar	33892256
Americine,1TBDMS,isomer #3	CNC(C(=O)NC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4831.4	Semi standard non polar	33892256
Americine,1TBDMS,isomer #3	CNC(C(=O)NC1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4236.5	Standard non polar	33892256
Americine,1TBDMS,isomer #4	CNC(C(=O)NC1C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4934.5	Semi standard non polar	33892256
Americine,1TBDMS,isomer #4	CNC(C(=O)NC1C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4256.1	Standard non polar	33892256
Americine,1TBDMS,isomer #5	CNC(C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4836.2	Semi standard non polar	33892256
Americine,1TBDMS,isomer #5	CNC(C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4275.1	Standard non polar	33892256
Americine,2TBDMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C2	5090.0	Semi standard non polar	33892256
Americine,2TBDMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C2	4493.1	Standard non polar	33892256
Americine,2TBDMS,isomer #10	CNC(C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4952.7	Semi standard non polar	33892256
Americine,2TBDMS,isomer #10	CNC(C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4462.2	Standard non polar	33892256
Americine,2TBDMS,isomer #2	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C2	5132.8	Semi standard non polar	33892256
Americine,2TBDMS,isomer #2	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C2	4491.6	Standard non polar	33892256
Americine,2TBDMS,isomer #3	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C2	5102.8	Semi standard non polar	33892256
Americine,2TBDMS,isomer #3	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C2	4548.3	Standard non polar	33892256
Americine,2TBDMS,isomer #4	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2	5064.7	Semi standard non polar	33892256
Americine,2TBDMS,isomer #4	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2	4574.1	Standard non polar	33892256
Americine,2TBDMS,isomer #5	CNC(C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4858.4	Semi standard non polar	33892256
Americine,2TBDMS,isomer #5	CNC(C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4513.8	Standard non polar	33892256
Americine,2TBDMS,isomer #6	CNC(C(=O)N(C1C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4875.4	Semi standard non polar	33892256
Americine,2TBDMS,isomer #6	CNC(C(=O)N(C1C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4460.0	Standard non polar	33892256
Americine,2TBDMS,isomer #7	CNC(C(=O)N(C1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4824.1	Semi standard non polar	33892256
Americine,2TBDMS,isomer #7	CNC(C(=O)N(C1C(=O)NC(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4449.5	Standard non polar	33892256
Americine,2TBDMS,isomer #8	CNC(C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4875.8	Semi standard non polar	33892256
Americine,2TBDMS,isomer #8	CNC(C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4399.7	Standard non polar	33892256
Americine,2TBDMS,isomer #9	CNC(C(=O)NC1C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4947.4	Semi standard non polar	33892256
Americine,2TBDMS,isomer #9	CNC(C(=O)NC1C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4393.8	Standard non polar	33892256
Americine,3TBDMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C2	5207.7	Semi standard non polar	33892256
Americine,3TBDMS,isomer #1	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)NC(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C2	4640.4	Standard non polar	33892256
Americine,3TBDMS,isomer #10	CNC(C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4999.1	Semi standard non polar	33892256
Americine,3TBDMS,isomer #10	CNC(C(=O)NC1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)C(C)C	4554.1	Standard non polar	33892256
Americine,3TBDMS,isomer #2	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C2	5195.4	Semi standard non polar	33892256
Americine,3TBDMS,isomer #2	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C2	4667.8	Standard non polar	33892256
Americine,3TBDMS,isomer #3	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2	5159.5	Semi standard non polar	33892256
Americine,3TBDMS,isomer #3	CC(C)C1OC2=CC=C(/C=C\N([Si](C)(C)C(C)(C)C)C(=O)C(CC3=C[NH]C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2	4733.2	Standard non polar	33892256
Americine,3TBDMS,isomer #4	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C2	5223.8	Semi standard non polar	33892256
Americine,3TBDMS,isomer #4	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)N([Si](C)(C)C(C)(C)C)C(=O)C1NC(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)C=C2	4717.4	Standard non polar	33892256
Americine,3TBDMS,isomer #5	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2	5178.5	Semi standard non polar	33892256
Americine,3TBDMS,isomer #5	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=CN([Si](C)(C)C(C)(C)C)C4=CC=CC=C34)NC(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2	4727.6	Standard non polar	33892256
Americine,3TBDMS,isomer #6	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C(C)(C)C)C(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2	5185.8	Semi standard non polar	33892256
Americine,3TBDMS,isomer #6	CC(C)C1OC2=CC=C(/C=C\NC(=O)C(CC3=C[NH]C4=CC=CC=C34)N([Si](C)(C)C(C)(C)C)C(=O)C1N(C(=O)C(C(C)C)N(C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2	4800.4	Standard non polar	33892256
Americine,3TBDMS,isomer #7	CNC(C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4982.1	Semi standard non polar	33892256
Americine,3TBDMS,isomer #7	CNC(C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4696.2	Standard non polar	33892256
Americine,3TBDMS,isomer #8	CNC(C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4950.5	Semi standard non polar	33892256
Americine,3TBDMS,isomer #8	CNC(C(=O)N(C1C(=O)N([Si](C)(C)C(C)(C)C)C(CC2=C[NH]C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4610.2	Standard non polar	33892256
Americine,3TBDMS,isomer #9	CNC(C(=O)N(C1C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4925.8	Semi standard non polar	33892256
Americine,3TBDMS,isomer #9	CNC(C(=O)N(C1C(=O)NC(CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)N([Si](C)(C)C(C)(C)C)/C=C\C2=CC=C(C=C2)OC1C(C)C)[Si](C)(C)C(C)(C)C)C(C)C	4603.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Americine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000f-9100110000-8a5d3f00256278ffef53	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 - Americine 10V, Positive-QTOF	splash10-0012-5000790000-ce53273f46e3a89c7336	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americine 20V, Positive-QTOF	splash10-001r-8100900000-32b25a4521386dcd1220	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americine 40V, Positive-QTOF	splash10-0abi-9200100000-1485ef60e7291e461acc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americine 10V, Negative-QTOF	splash10-0006-0100290000-7e1bf4da193c8df86f9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americine 20V, Negative-QTOF	splash10-040u-0504970000-12250501532b2e20a389	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americine 40V, Negative-QTOF	splash10-0fsi-9712400000-4515a25b05b4a0f52f58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americine 10V, Positive-QTOF	splash10-000t-0200190000-c8628832b6fd3e802a60	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americine 20V, Positive-QTOF	splash10-001l-9403860000-88a07ee88d5b0b36313d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americine 40V, Positive-QTOF	splash10-00l6-8901000000-f50c589b51f15f8ed9ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americine 10V, Negative-QTOF	splash10-0006-0000290000-08c903829cb4d528e8bd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americine 20V, Negative-QTOF	splash10-00lu-1103950000-c38e2648cb54fd4c6d30	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Americine 40V, Negative-QTOF	splash10-0far-1947200000-b838282bc69f5bc47d64	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

5855402

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1842881

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 Americine (HMDB0034441)

MOL for HMDB0034441 (Americine)

3D MOL for HMDB0034441 (Americine)

3D SDF for HMDB0034441 (Americine)

3D-SDF for HMDB0034441 (Americine)

PDB for HMDB0034441 (Americine)

3D PDB for HMDB0034441 (Americine)

SMILES for HMDB0034441 (Americine)

INCHI for HMDB0034441 (Americine)

Structure for HMDB0034441 (Americine)

3D Structure for HMDB0034441 (Americine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra