NP-MRD: Showing NP-Card for anibamine TFA (NP0026042)

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Record Information

Version

2.0

Created at

2021-06-19 18:00:14 UTC

Updated at

2021-06-29 23:51:20 UTC

NP-MRD ID

NP0026042

Secondary Accession Numbers

None

Natural Product Identification

Common Name

anibamine TFA

Provided By

JEOL Database JEOL Logo

Description

anibamine TFA is found in Aniba sp. anibamine TFA was first documented in 2004 (Jayasuriya, H., et al.). Based on a literature review very few articles have been published on anibamine TFA.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120003D          

 88 88  0  0  0  0            999 V2000
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   -1.1756   -1.1521    0.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.8058    1.2772   -0.1345 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  CHG  2  26   1  34  -1
M  END

     RDKit          3D

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    2.7915   -1.6015    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459   -2.1574    2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    0.6941    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217    0.1479    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -0.3473    3.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    0.0143    2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    2.0286    3.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    2.3656    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995    1.7481    3.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.4180    5.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    3.6052    5.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    3.7585    5.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    4.5577    2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896    5.5293    3.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    3.3766    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    5.1241    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    4.2367    3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -1.9969   -5.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822   -2.3782   -3.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -0.7116   -4.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -4.1377   -2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9022   -4.2951   -3.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227   -5.3422   -3.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -6.0015   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -4.5866   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967   -4.3450   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 26  1  0
 15 16  2  0
 12 14  2  0
 16 17  1  0
 11 10  1  0
 17 18  1  0
 14 25  1  0
 27 28  1  0
 10  9  2  0
 18 19  1  0
 26 25  2  0
 19 20  1  0
  9  8  1  0
 20 21  1  0
 21 22  1  0
  8  7  1  0
 22 23  1  0
 27 11  2  0
 23 24  1  0
  7  6  1  0
 12 13  1  0
  6  5  1  0
 11 12  1  0
  5  4  1  0
 26 27  1  0
  4  3  1  0
 25 31  1  0
  3  2  1  0
 31 30  1  0
  2  1  1  0
 30 29  1  0
 14 15  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 35 33  1  0
 33 34  1  0
 33 32  2  0
 31 87  1  0
 31 88  1  0
 30 85  1  0
 30 86  1  0
 29 83  1  0
 29 84  1  0
 10 57  1  0
  9 56  1  0
  8 54  1  0
  8 55  1  0
  7 52  1  0
  7 53  1  0
  6 50  1  0
  6 51  1  0
  5 48  1  0
  5 49  1  0
  4 46  1  0
  4 47  1  0
  3 44  1  0
  3 45  1  0
  2 42  1  0
  2 43  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 28 80  1  0
 28 81  1  0
 28 82  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 24 79  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
M  CHG  2  26   1  34  -1
M  END


  Mrv1652306192120003D          

 88 88  0  0  0  0            999 V2000
   -1.6802   -4.2141    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -3.5270    1.0551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7686   -2.1023    1.5309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1756   -1.1521    0.4016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2225    0.2987    0.8886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8058    1.2772   -0.1345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1414    1.2818   -1.5140 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3601    1.5730   -1.4759 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9206    1.6801   -2.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    0.8006   -3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645   -0.4795   -2.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -0.5306   -2.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    0.7299   -1.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432   -1.7536   -1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249   -1.8741   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -1.7323    0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7367   -1.4432    1.4828 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7906   -0.0125    2.0215 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5961    0.2800    2.9288 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5390    1.7558    3.3254 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3095    2.0439    4.1890 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2017    3.5064    4.6297 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0935    4.5345    3.5002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0862    4.2988    2.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678   -2.8791   -1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555   -2.8080   -2.6115 N   0  3  0  0  0  4  0  0  0  0  0  0
    1.3996   -1.6548   -3.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -1.6825   -3.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -4.1241   -2.7372 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3212   -5.0731   -2.3098 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1740   -4.2657   -1.3400 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8965   -2.3563    0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -1.3660   -0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -0.1543    0.0023 O   0  5  0  0  0  1  0  0  0  0  0  0
    0.4478   -1.6577   -1.8919 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3511   -0.9527   -2.6297 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -2.9745   -2.1948 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -1.3033   -2.3216 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4360   -5.2554    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739   -3.7268   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389   -4.2105    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497   -4.1209    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -3.5155    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -2.1215    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352   -1.7221    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -1.4364    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603   -1.2453   -0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316    0.3569    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    0.6244    1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715    1.0524   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571    2.2887    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    0.3208   -2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    2.0393   -2.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441    2.5211   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.8013   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    2.5953   -3.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    1.0225   -4.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657    1.3007   -2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863    0.5206   -1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    1.3541   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   -2.0651   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8709   -1.8218    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -1.6015    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459   -2.1574    2.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7946    0.6941    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217    0.1479    2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -0.3473    3.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    0.0143    2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    2.0286    3.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097    2.3656    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995    1.7481    3.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.4180    5.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240    3.6052    5.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    3.7585    5.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    4.5577    2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896    5.5293    3.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    3.3766    1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721    5.1241    1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    4.2367    3.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4012   -1.9969   -5.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822   -2.3782   -3.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459   -0.7116   -4.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9022   -4.2951   -3.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227   -5.3422   -3.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420   -6.0015   -1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -4.5866   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967   -4.3450   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 26  1  0  0  0  0
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 10  9  2  0  0  0  0
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 27 11  2  0  0  0  0
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 14 15  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 32  2  0  0  0  0
 31 87  1  0  0  0  0
 31 88  1  0  0  0  0
 30 85  1  0  0  0  0
 30 86  1  0  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 10 57  1  0  0  0  0
  9 56  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  6 50  1  0  0  0  0
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  3 45  1  0  0  0  0
  2 42  1  0  0  0  0
  2 43  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 15 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 18 65  1  0  0  0  0
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 28 80  1  0  0  0  0
 28 81  1  0  0  0  0
 28 82  1  0  0  0  0
 19 67  1  0  0  0  0
 19 68  1  0  0  0  0
 20 69  1  0  0  0  0
 20 70  1  0  0  0  0
 21 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 73  1  0  0  0  0
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 23 76  1  0  0  0  0
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 24 78  1  0  0  0  0
 24 79  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
M  CHG  2  26   1  34  -1
M  END
> <DATABASE_ID>
NP0026042

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O-]C(=O)C(F)(F)F.[H]\C(=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C1=C(C(\C([H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C([N+]2=C1C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50N.C2HF3O2/c1-5-7-9-11-13-15-17-19-22-28-26(3)29(30-24-21-25-31(30)27(28)4)23-20-18-16-14-12-10-8-6-2;3-2(4,5)1(6)7/h19-20,22-23H,5-18,21,24-25H2,1-4H3;(H,6,7)/q+1;/p-1/b22-19-,23-20-;

> <INCHI_KEY>
IMNADGBFDKRXGY-HDZLQULISA-M

> <FORMULA>
C32H50F3NO2

> <MOLECULAR_WEIGHT>
537.752

> <EXACT_MASS>
537.379364343

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
54.08966068679054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,8-bis[(1Z)-dec-1-en-1-yl]-5,7-dimethyl-2,3-dihydro-1H-4lambda5-indolizin-4-ylium trifluoroacetate

> <ALOGPS_LOGP>
7.92

> <JCHEM_LOGP>
5.35430675186159

> <ALOGPS_LOGS>
-8.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
3.88

> <JCHEM_REFRACTIVITY>
142.8086

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8-bis[(1Z)-dec-1-en-1-yl]-5,7-dimethyl-2,3-dihydro-1H-4lambda5-indolizin-4-ylium trifluoroacetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 88  0  0  0  0  0  0  0  0999 V2000
   -1.6802   -4.2141    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7686   -2.1023    1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 26  1  0
 15 16  2  0
 12 14  2  0
 16 17  1  0
 11 10  1  0
 17 18  1  0
 14 25  1  0
 27 28  1  0
 10  9  2  0
 18 19  1  0
 26 25  2  0
 19 20  1  0
  9  8  1  0
 20 21  1  0
 21 22  1  0
  8  7  1  0
 22 23  1  0
 27 11  2  0
 23 24  1  0
  7  6  1  0
 12 13  1  0
  6  5  1  0
 11 12  1  0
  5  4  1  0
 26 27  1  0
  4  3  1  0
 25 31  1  0
  3  2  1  0
 31 30  1  0
  2  1  1  0
 30 29  1  0
 14 15  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 35 33  1  0
 33 34  1  0
 33 32  2  0
 31 87  1  0
 31 88  1  0
 30 85  1  0
 30 86  1  0
 29 83  1  0
 29 84  1  0
 10 57  1  0
  9 56  1  0
  8 54  1  0
  8 55  1  0
  7 52  1  0
  7 53  1  0
  6 50  1  0
  6 51  1  0
  5 48  1  0
  5 49  1  0
  4 46  1  0
  4 47  1  0
  3 44  1  0
  3 45  1  0
  2 42  1  0
  2 43  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 28 80  1  0
 28 81  1  0
 28 82  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  0
 20 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  0
 24 78  1  0
 24 79  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
M  CHG  2  26   1  34  -1
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.680  -4.214   0.422  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.481  -3.527   1.055  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.769  -2.102   1.531  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.176  -1.152   0.402  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.222   0.299   0.889  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.806   1.277  -0.135  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.141   1.282  -1.514  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.360   1.573  -1.476  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.921   1.680  -2.870  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.710   0.801  -3.508  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.164  -0.480  -2.943  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.356  -0.531  -2.176  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.165   0.730  -1.949  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.743  -1.754  -1.598  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.925  -1.874  -0.739  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.917  -1.732   0.597  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.737  -1.443   1.483  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.791  -0.013   2.022  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.596   0.280   2.929  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.539   1.756   3.325  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.310   2.044   4.189  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.202   3.506   4.630  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.093   4.535   3.500  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.086   4.299   2.570  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.968  -2.879  -1.854  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.855  -2.808  -2.611  0.00  0.00           N+1
HETATM   27  C   UNK     0       1.400  -1.655  -3.151  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.152  -1.683  -3.988  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.211  -4.124  -2.737  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.321  -5.073  -2.310  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.174  -4.266  -1.340  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.897  -2.356   0.388  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.620  -1.366  -0.364  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.468  -0.154   0.002  0.00  0.00           O-1
HETATM   35  C   UNK     0       0.448  -1.658  -1.892  0.00  0.00           C+0
HETATM   36  F   UNK     0       1.351  -0.953  -2.630  0.00  0.00           F+0
HETATM   37  F   UNK     0       0.619  -2.974  -2.195  0.00  0.00           F+0
HETATM   38  F   UNK     0      -0.796  -1.303  -2.322  0.00  0.00           F+0
HETATM   39  H   UNK     0      -1.436  -5.255   0.189  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.974  -3.727  -0.512  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.539  -4.210   1.101  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.150  -4.121   1.915  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.351  -3.515   0.343  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.555  -2.122   2.295  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.135  -1.722   2.020  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.161  -1.436   0.015  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.460  -1.245  -0.423  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.832   0.357   1.800  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.216   0.624   1.172  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.872   1.052  -0.268  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.757   2.289   0.287  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.323   0.321  -2.009  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.645   2.039  -2.129  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.544   2.521  -0.956  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.884   0.801  -0.904  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.653   2.595  -3.401  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.056   1.022  -4.517  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.266   1.301  -2.878  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.186   0.521  -1.619  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.680   1.354  -1.192  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.867  -2.065  -1.252  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.871  -1.822   1.119  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.792  -1.601   0.952  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.746  -2.157   2.315  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.795   0.694   1.183  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.722   0.148   2.579  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.652  -0.347   3.826  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.671   0.014   2.408  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.449   2.029   3.873  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.510   2.366   2.416  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.400   1.748   3.654  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.352   1.418   5.089  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.324   3.605   5.281  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.073   3.759   5.247  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.020   4.558   2.916  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.990   5.529   3.950  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.036   3.377   1.994  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.172   5.124   1.855  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.024   4.237   3.131  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.401  -1.997  -5.006  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.582  -2.378  -3.571  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.346  -0.712  -4.038  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.358  -4.138  -2.054  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.902  -4.295  -3.771  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.923  -5.342  -3.188  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.942  -6.002  -1.873  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.219  -4.587  -1.378  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.797  -4.345  -0.316  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1   42   43                                             
CONECT    3    4    2   44   45                                             
CONECT    4    5    3   46   47                                             
CONECT    5    6    4   48   49                                             
CONECT    6    7    5   50   51                                             
CONECT    7    8    6   52   53                                             
CONECT    8    9    7   54   55                                             
CONECT    9   10    8   56                                                  
CONECT   10   11    9   57                                                  
CONECT   11   10   27   12                                                  
CONECT   12   14   13   11                                                  
CONECT   13   12   58   59   60                                             
CONECT   14   12   25   15                                                  
CONECT   15   16   14   61                                                  
CONECT   16   15   17   62                                                  
CONECT   17   16   18   63   64                                             
CONECT   18   17   19   65   66                                             
CONECT   19   18   20   67   68                                             
CONECT   20   19   21   69   70                                             
CONECT   21   20   22   71   72                                             
CONECT   22   21   23   73   74                                             
CONECT   23   22   24   75   76                                             
CONECT   24   23   77   78   79                                             
CONECT   25   14   26   31                                                  
CONECT   26   29   25   27                                                  
CONECT   27   28   11   26                                                  
CONECT   28   27   80   81   82                                             
CONECT   29   26   30   83   84                                             
CONECT   30   31   29   85   86                                             
CONECT   31   25   30   87   88                                             
CONECT   32   33                                                            
CONECT   33   35   34   32                                                  
CONECT   34   33                                                            
CONECT   35   36   37   38   33                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    5                                                            
CONECT   50    6                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   24                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   30                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  176    0
END

RDKit          3D

88 88  0  0  0  0  0  0  0  0999 V2000
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   -0.4810   -3.5270    1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 58  1  0
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 13 60  1  0
M  CHG  2  26   1  34  -1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₀F₃NO₂

Average Mass

537.7520 Da

Monoisotopic Mass

537.37936 Da

IUPAC Name

6,8-bis[(1Z)-dec-1-en-1-yl]-5,7-dimethyl-2,3-dihydro-1H-4lambda5-indolizin-4-ylium trifluoroacetate

Traditional Name

6,8-bis[(1Z)-dec-1-en-1-yl]-5,7-dimethyl-2,3-dihydro-1H-4lambda5-indolizin-4-ylium trifluoroacetate

CAS Registry Number

Not Available

SMILES

[O-]C(=O)C(F)(F)F.[H]\C(=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C1=C(C(\C([H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C([N+]2=C1C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H50N.C2HF3O2/c1-5-7-9-11-13-15-17-19-22-28-26(3)29(30-24-21-25-31(30)27(28)4)23-20-18-16-14-12-10-8-6-2;3-2(4,5)1(6)7/h19-20,22-23H,5-18,21,24-25H2,1-4H3;(H,6,7)/q+1;/p-1/b22-19-,23-20-;

InChI Key

IMNADGBFDKRXGY-HDZLQULISA-M

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aniba sp.	JEOL database	Jayasuriya, H., et al, J. Nat. Prod. 67, 1036 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Methylpyridines

Direct Parent

Methylpyridines

Alternative Parents

Substituents

Methylpyridine
Pyridinium
Alpha-halocarboxylic acid
Alpha-halocarboxylic acid or derivatives
Heteroaromatic compound
Carboxylic acid salt
Carboxylic acid derivative
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Alkyl fluoride
Alkyl halide
Organonitrogen compound
Organofluoride
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	7.92	ALOGPS
logP	5.35	ChemAxon
logS	-8.4	ALOGPS
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.88 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	142.81 m³·mol⁻¹	ChemAxon
Polarizability	54.09 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9562017

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11387106

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jayasuriya, H., et al. (2004). Jayasuriya, H., et al, J. Nat. Prod. 67, 1036 (2004). J. Nat. Prod..

Showing NP-Card for anibamine TFA (NP0026042)

MOL for NP0026042 (anibamine TFA)

3D MOL for NP0026042 (anibamine TFA)

3D SDF for NP0026042 (anibamine TFA)

3D-SDF for NP0026042 (anibamine TFA)

PDB for NP0026042 (anibamine TFA)

3D PDB for NP0026042 (anibamine TFA)

SMILES for NP0026042 (anibamine TFA)

INCHI for NP0026042 (anibamine TFA)

Structure for NP0026042 (anibamine TFA)

3D Structure for NP0026042 (anibamine TFA)