NP-MRD: Showing NP-Card for Termitomycamide B (NP0009497)

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Record Information

Version

2.0

Created at

2020-12-09 06:52:06 UTC

Updated at

2021-07-15 17:03:25 UTC

NP-MRD ID

NP0009497

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Termitomycamide B

Provided By

NPAtlas

Description

(9Z,12Z)-N-[2-(1H-indol-3-yl)-2-oxoethyl]octadeca-9,12-dienimidic acid belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Termitomycamide B is found in Termitomyces titanicus. Based on a literature review very few articles have been published on (9Z,12Z)-N-[2-(1H-indol-3-yl)-2-oxoethyl]octadeca-9,12-dienimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242106363D          

 72 73  0  0  0  0            999 V2000
    8.8664    3.0964   -2.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957    3.1662   -0.8052 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9274    2.3208   -0.8889 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3606    0.9173   -1.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1536   -0.0269   -1.3492 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4591   -0.0465   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738   -1.1202    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615   -2.4201    0.2887 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8440   -3.5263    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392   -3.5402    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -2.4408    0.4201 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7998   -2.6573    1.6674 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8872   -1.4782    1.9240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0702   -1.2194    0.7974 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7095   -1.6643    2.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7590   -1.6641    0.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030   -0.1647    1.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6157    0.3452    0.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    1.3963    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2599    3.0966    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1604    3.5155    0.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0479    2.8518   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4643    2.1519   -3.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4286    1.2462   -2.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3905   -1.6457    2.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.3695    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5369   -2.1492   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -3.3030    0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4641   -3.6167    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564   -2.0074    3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431   -0.8368    2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962    0.2700    2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438    0.6568   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2404   -0.5333    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1229    3.4640    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
M  END

     RDKit          3D

 72 73  0  0  0  0  0  0  0  0999 V2000
    8.8664    3.0964   -2.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957    3.1662   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9274    2.3208   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3606    0.9173   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536   -0.0269   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591   -0.0465   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
M  END

  Mrv1652306242106363D          

 72 73  0  0  0  0            999 V2000
    8.8664    3.0964   -2.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957    3.1662   -0.8052 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9274    2.3208   -0.8889 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3606    0.9173   -1.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1536   -0.0269   -1.3492 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4591   -0.0465   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738   -1.1202    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615   -2.4201    0.2887 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8440   -3.5263    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392   -3.5402    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -2.4408    0.4201 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7998   -2.6573    1.6674 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8872   -1.4782    1.9240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0702   -1.2194    0.7974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9818   -2.3852    0.5167 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.7095   -1.6643    2.1916 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7590   -1.6641    0.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030   -0.1647    1.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6157    0.3452    0.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    1.3963    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494    1.7018    2.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5143    2.0994    0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2599    3.0966    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1604    3.5155    0.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0479    2.8518   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7696    2.9587   -1.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4643    2.1519   -3.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4286    1.2462   -2.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7098    1.1500   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0228    1.9599   -0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    4.0079   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2489    2.7492   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    0.5790   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    0.9138   -2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4910    0.4602   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7334   -0.9757    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4767   -2.4248   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5235   -2.7161    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2931   -4.5284   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644   -4.5375   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168   -2.5249   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674   -1.4159    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -2.6602    2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -3.5485    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -0.5830    1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -1.6457    2.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.3695    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593   -0.9104   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369   -2.1492   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0431   -0.8368    2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2404   -0.5333    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1229    3.4640    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9817    2.1784   -4.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9079    0.4454   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 24  1  0  0  0  0
 32 27  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
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 12 53  1  0  0  0  0
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 25 67  1  0  0  0  0
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 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009497

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)30-23-27(31)25-22-29-26-20-18-17-19-24(25)26/h6-7,9-10,17-20,22,29H,2-5,8,11-16,21,23H2,1H3,(H,30,32)/b7-6-,10-9-

> <INCHI_KEY>
FBHNNWNMUWXJQO-HZJYTTRNSA-N

> <FORMULA>
C28H40N2O2

> <MOLECULAR_WEIGHT>
436.64

> <EXACT_MASS>
436.308978536

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
53.63046828482383

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z,12Z)-N-[2-(1H-indol-3-yl)-2-oxoethyl]octadeca-9,12-dienamide

> <ALOGPS_LOGP>
7.84

> <JCHEM_LOGP>
7.169594596666666

> <ALOGPS_LOGS>
-6.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.966324477626706

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.072673671987193

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6256749983141243

> <JCHEM_POLAR_SURFACE_AREA>
61.96

> <JCHEM_REFRACTIVITY>
136.22589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z,12Z)-N-[2-(1H-indol-3-yl)-2-oxoethyl]octadeca-9,12-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 73  0  0  0  0  0  0  0  0999 V2000
    8.8664    3.0964   -2.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1957    3.1662   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9274    2.3208   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3606    0.9173   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1536   -0.0269   -1.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4591   -0.0465   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738   -1.1202    0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7615   -2.4201    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440   -3.5263    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392   -3.5402    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -2.4408    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9818   -2.3852    0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0431   -0.8368    2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962    0.2700    2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0438    0.6568   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2404   -0.5333    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1229    3.4640    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8603    4.2712    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5626    3.6684   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9817    2.1784   -4.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1360    0.5859   -3.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9079    0.4454   -1.6233 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  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
 32 24  1  0
 32 27  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
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  6 44  1  0
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 11 51  1  0
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 15 58  1  0
 15 59  1  0
 16 60  1  0
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 20 64  1  0
 21 65  1  0
 21 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       8.866   3.096  -2.156  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.196   3.166  -0.805  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.927   2.321  -0.889  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.361   0.917  -1.229  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.154  -0.027  -1.349  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.459  -0.047  -0.080  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.274  -1.120   0.670  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.761  -2.420   0.289  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.844  -3.526   0.067  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.539  -3.540   0.123  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.641  -2.441   0.420  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.800  -2.657   1.667  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.887  -1.478   1.924  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.070  -1.219   0.797  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.982  -2.385   0.517  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.812  -2.739   1.694  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.709  -1.664   2.192  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.697  -1.183   1.237  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.759  -1.664   0.086  0.00  0.00           O+0
HETATM   20  N   UNK     0      -4.603  -0.165   1.591  0.00  0.00           N+0
HETATM   21  C   UNK     0      -5.616   0.345   0.648  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.430   1.396   1.259  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.149   1.702   2.455  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.514   2.099   0.608  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.260   3.097   1.218  0.00  0.00           C+0
HETATM   26  N   UNK     0      -9.160   3.515   0.338  0.00  0.00           N+0
HETATM   27  C   UNK     0      -9.048   2.852  -0.811  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.770   2.959  -1.988  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.464   2.152  -3.057  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.429   1.246  -2.918  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.710   1.150  -1.726  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.023   1.960  -0.664  0.00  0.00           C+0
HETATM   33  H   UNK     0       9.460   4.008  -2.375  0.00  0.00           H+0
HETATM   34  H   UNK     0       9.525   2.182  -2.141  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.089   2.905  -2.918  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.843   2.812   0.008  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.849   4.224  -0.619  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.444   2.359   0.119  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.249   2.749  -1.647  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.028   0.579  -0.399  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.931   0.914  -2.157  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.535  -0.935  -1.777  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.491   0.460  -2.129  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.053   0.920   0.272  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.733  -0.976   1.649  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.477  -2.425  -0.591  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.524  -2.716   1.120  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.293  -4.528  -0.193  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.064  -4.537  -0.088  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.817  -2.525  -0.407  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.967  -1.416   0.270  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.527  -2.660   2.521  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.180  -3.549   1.610  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.553  -0.583   1.992  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.391  -1.646   2.880  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.713  -0.370   1.106  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.459  -0.910  -0.107  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.537  -2.149  -0.410  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.376  -3.303   0.255  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.145  -3.128   2.486  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.464  -3.617   1.407  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.256  -2.007   3.109  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.043  -0.837   2.579  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.596   0.270   2.532  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.044   0.657  -0.246  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.240  -0.533   0.389  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.123   3.464   2.240  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.860   4.271   0.540  0.00  0.00           H+0
HETATM   69  H   UNK     0     -10.563   3.668  -2.061  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.982   2.178  -4.004  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.136   0.586  -3.711  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.908   0.445  -1.623  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   36   37                                             
CONECT    3    2    4   38   39                                             
CONECT    4    3    5   40   41                                             
CONECT    5    4    6   42   43                                             
CONECT    6    5    7   44                                                  
CONECT    7    6    8   45                                                  
CONECT    8    7    9   46   47                                             
CONECT    9    8   10   48                                                  
CONECT   10    9   11   49                                                  
CONECT   11   10   12   50   51                                             
CONECT   12   11   13   52   53                                             
CONECT   13   12   14   54   55                                             
CONECT   14   13   15   56   57                                             
CONECT   15   14   16   58   59                                             
CONECT   16   15   17   60   61                                             
CONECT   17   16   18   62   63                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   64                                                  
CONECT   21   20   22   65   66                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32                                                  
CONECT   25   24   26   67                                                  
CONECT   26   25   27   68                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   69                                                  
CONECT   29   28   30   70                                                  
CONECT   30   29   31   71                                                  
CONECT   31   30   32   72                                                  
CONECT   32   31   24   27                                                  
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  146    0
END

RDKit          3D

72 73  0  0  0  0  0  0  0  0999 V2000
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    5.7615   -2.4201    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5392   -3.5402    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -2.4408    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -2.6573    1.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872   -1.4782    1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2489    2.7492   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    0.5790   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9305    0.9138   -2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350   -0.9354   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910    0.4602   -2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7334   -0.9757    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2931   -4.5284   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644   -4.5375   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4641   -3.6167    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0431   -0.8368    2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0438    0.6568   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2404   -0.5333    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1229    3.4640    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8603    4.2712    0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5626    3.6684   -2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9817    2.1784   -4.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1360    0.5859   -3.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9079    0.4454   -1.6233 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  1  0
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  1 33  1  0
  1 34  1  0
  1 35  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(9Z,12Z)-N-[2-(1H-indol-3-yl)-2-Oxoethyl]octadeca-9,12-dienimidate	Generator

Chemical Formula

C₂₈H₄₀N₂O₂

Average Mass

436.6400 Da

Monoisotopic Mass

436.30898 Da

IUPAC Name

(9Z,12Z)-N-[2-(1H-indol-3-yl)-2-oxoethyl]octadeca-9,12-dienamide

Traditional Name

(9Z,12Z)-N-[2-(1H-indol-3-yl)-2-oxoethyl]octadeca-9,12-dienamide

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C\C=C/CCCCCCCC(=O)NCC(=O)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C28H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)30-23-27(31)25-22-29-26-20-18-17-19-24(25)26/h6-7,9-10,17-20,22,29H,2-5,8,11-16,21,23H2,1H3,(H,30,32)/b7-6-,10-9-

InChI Key

FBHNNWNMUWXJQO-HZJYTTRNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Termitomyces titanicus	NPAtlas	20936815

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Aryl alkyl ketone
Aryl ketone
Fatty amide
N-acyl-amine
Substituted pyrrole
Fatty acyl
Benzenoid
Pyrrole
Heteroaromatic compound
Vinylogous amide
Carboxamide group
Ketone
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

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	7.84	ALOGPS
logP	7.17	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.96 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	136.23 m³·mol⁻¹	ChemAxon
Polarizability	53.63 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

NPAtlas ID

NPA019205

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435119

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

49844193

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Termitomycamide B (NP0009497)

MOL for NP0009497 (Termitomycamide B)

3D MOL for NP0009497 (Termitomycamide B)

3D SDF for NP0009497 (Termitomycamide B)

3D-SDF for NP0009497 (Termitomycamide B)

PDB for NP0009497 (Termitomycamide B)

3D PDB for NP0009497 (Termitomycamide B)

SMILES for NP0009497 (Termitomycamide B)

INCHI for NP0009497 (Termitomycamide B)

Structure for NP0009497 (Termitomycamide B)

3D Structure for NP0009497 (Termitomycamide B)