NP-MRD: Showing NP-Card for 4,4,4-trichloro-3-methyl-n-(1,1,1-trichloro-5-hydroxy-7-methoxy-2,6,6-trimethyl-7-oxoheptan-4-yl)butanimidic acid (NP0206179)

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Record Information

Version

2.0

Created at

2022-09-05 02:19:43 UTC

Updated at

2022-09-05 02:19:43 UTC

NP-MRD ID

NP0206179

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4,4-trichloro-3-methyl-n-(1,1,1-trichloro-5-hydroxy-7-methoxy-2,6,6-trimethyl-7-oxoheptan-4-yl)butanimidic acid

Description

4,4,4-Trichloro-3-methyl-N-(1,1,1-trichloro-5-hydroxy-7-methoxy-2,6,6-trimethyl-7-oxoheptan-4-yl)butanimidic acid belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. 4,4,4-trichloro-3-methyl-n-(1,1,1-trichloro-5-hydroxy-7-methoxy-2,6,6-trimethyl-7-oxoheptan-4-yl)butanimidic acid is found in Lamellodysidea herbacea. 4,4,4-Trichloro-3-methyl-N-(1,1,1-trichloro-5-hydroxy-7-methoxy-2,6,6-trimethyl-7-oxoheptan-4-yl)butanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191519092D          

 27 26  0  0  0  0            999 V2000
    2.2539   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -0.3020    0.0000 Cl  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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END

     RDKit          3D

 52 51  0  0  0  0  0  0  0  0999 V2000
   -0.8350   -3.8420   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   -2.6494    0.4675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590   -1.8571   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969   -2.2834   -1.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9143   -0.6226    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627   -0.0145   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148   -1.0444    1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0316    0.3467    0.8253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4665   -0.2687    1.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0167    1.0508   -0.0170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3549    2.1286    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462    2.9510    0.1111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0035    3.6953   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919    4.0636    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3285    5.0604    1.5307 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8144    3.4230    2.5346 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2363    5.1180    0.2142 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    0.0568   -0.4340 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923   -0.2461    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803    0.3183    1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327   -1.3110   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -1.5009    0.1909 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1943   -0.2512    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -2.5572   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040   -2.0246   -2.2580 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -4.0953   -0.6455 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6716   -2.8592    0.2188 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -3.6665   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -4.6080   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -4.1513    0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580   -0.7279   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912    0.8773   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118    0.1995   -1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165   -0.2590    1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814   -1.1850    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -1.9783    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    1.1499    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252   -0.8676    2.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963    1.5261   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    2.8437    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    1.6815    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5117    2.4686   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    3.0337   -1.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802    3.7791   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    4.6609   -1.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179   -0.5537   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -0.9703   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332   -2.2812   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -1.8368    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183    0.3308    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0749    0.3465   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531   -0.5968    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 10 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  1
  9 38  1  0
 10 39  1  6
 11 40  1  0
 11 41  1  0
 12 42  1  6
 13 43  1  0
 13 44  1  0
 13 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  1
 23 50  1  0
 23 51  1  0
 23 52  1  0
M  END


  Mrv1533004191519092D          

 27 26  0  0  0  0            999 V2000
    2.2539   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -0.3020    0.0000 Cl  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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206179

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(C)(C)C(O)C(CC(C)C(Cl)(Cl)Cl)NC(=O)CC(C)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H25Cl6NO4/c1-8(15(17,18)19)6-10(12(25)14(3,4)13(26)27-5)23-11(24)7-9(2)16(20,21)22/h8-10,12,25H,6-7H2,1-5H3,(H,23,24)

> <INCHI_KEY>
SDCSLPMDBRNYJO-UHFFFAOYSA-N

> <FORMULA>
C16H25Cl6NO4

> <MOLECULAR_WEIGHT>
508.08

> <EXACT_MASS>
504.9914745

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
46.4710413014474

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 7,7,7-trichloro-3-hydroxy-2,2,6-trimethyl-4-(4,4,4-trichloro-3-methylbutanamido)heptanoate

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
4.420460480666668

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.076341752126424

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.40301841136641

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1255586188463371

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
112.54719999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7,7,7-trichloro-3-hydroxy-2,2,6-trimethyl-4-(4,4,4-trichloro-3-methylbutanamido)heptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       4.207  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.874  -6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.874  -5.390   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.207  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.540  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310  -3.286   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.770  -5.954   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.127  -4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       3.644  -0.564   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       2.104   2.104   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0       4.207   1.540   0.000  0.00  0.00          Cl+0
HETATM   18  N   UNK     0      -1.127  -1.540   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.461  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.461  -3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.795  -1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.795  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.461   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.128   0.770   0.000  0.00  0.00           C+0
HETATM   25 Cl   UNK     0      -6.462   1.540   0.000  0.00  0.00          Cl+0
HETATM   26 Cl   UNK     0      -4.358   2.104   0.000  0.00  0.00          Cl+0
HETATM   27 Cl   UNK     0      -5.898  -0.564   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   10   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Value	Source
4,4,4-Trichloro-3-methyl-N-(1,1,1-trichloro-5-hydroxy-7-methoxy-2,6,6-trimethyl-7-oxoheptan-4-yl)butanimidate	Generator
2,2-Dimethyl-3-hydroxy-4-[(3-methyl-4,4,4-trichlorobutanoyl)amino]-6-methyl-7,7,7-trichloroheptanoate methyl ester	Generator

Chemical Formula

C₁₆H₂₅Cl₆NO₄

Average Mass

508.0800 Da

Monoisotopic Mass

504.99147 Da

IUPAC Name

methyl 7,7,7-trichloro-3-hydroxy-2,2,6-trimethyl-4-(4,4,4-trichloro-3-methylbutanamido)heptanoate

Traditional Name

methyl 7,7,7-trichloro-3-hydroxy-2,2,6-trimethyl-4-(4,4,4-trichloro-3-methylbutanamido)heptanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)(C)C(O)C(CC(C)C(Cl)(Cl)Cl)NC(=O)CC(C)C(Cl)(Cl)Cl

InChI Identifier

InChI=1S/C16H25Cl6NO4/c1-8(15(17,18)19)6-10(12(25)14(3,4)13(26)27-5)23-11(24)7-9(2)16(20,21)22/h8-10,12,25H,6-7H2,1-5H3,(H,23,24)

InChI Key

SDCSLPMDBRNYJO-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Lamellodysidea herbacea	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Fatty amide
Fatty acyl
Hydroxy acid
N-acyl-amine
Methyl ester
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Monocarboxylic acid or derivatives
Alkyl halide
Alkyl chloride
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	4.5	ALOGPS
logP	4.42	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	12.4	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.63 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	112.55 m³·mol⁻¹	ChemAxon
Polarizability	46.47 Å³	ChemAxon
Number of Rings	0	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21777977

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,4,4-trichloro-3-methyl-n-(1,1,1-trichloro-5-hydroxy-7-methoxy-2,6,6-trimethyl-7-oxoheptan-4-yl)butanimidic acid (NP0206179)

MOL for NP0206179 (4,4,4-trichloro-3-methyl-n-(1,1,1-trichloro-5-hydroxy-7-methoxy-2,6,6-trimethyl-7-oxoheptan-4-yl)butanimidic acid)

3D MOL for NP0206179 (4,4,4-trichloro-3-methyl-n-(1,1,1-trichloro-5-hydroxy-7-methoxy-2,6,6-trimethyl-7-oxoheptan-4-yl)butanimidic acid)

3D SDF for NP0206179 (4,4,4-trichloro-3-methyl-n-(1,1,1-trichloro-5-hydroxy-7-methoxy-2,6,6-trimethyl-7-oxoheptan-4-yl)butanimidic acid)

3D-SDF for NP0206179 (4,4,4-trichloro-3-methyl-n-(1,1,1-trichloro-5-hydroxy-7-methoxy-2,6,6-trimethyl-7-oxoheptan-4-yl)butanimidic acid)

PDB for NP0206179 (4,4,4-trichloro-3-methyl-n-(1,1,1-trichloro-5-hydroxy-7-methoxy-2,6,6-trimethyl-7-oxoheptan-4-yl)butanimidic acid)

3D PDB for NP0206179 (4,4,4-trichloro-3-methyl-n-(1,1,1-trichloro-5-hydroxy-7-methoxy-2,6,6-trimethyl-7-oxoheptan-4-yl)butanimidic acid)

SMILES for NP0206179 (4,4,4-trichloro-3-methyl-n-(1,1,1-trichloro-5-hydroxy-7-methoxy-2,6,6-trimethyl-7-oxoheptan-4-yl)butanimidic acid)

INCHI for NP0206179 (4,4,4-trichloro-3-methyl-n-(1,1,1-trichloro-5-hydroxy-7-methoxy-2,6,6-trimethyl-7-oxoheptan-4-yl)butanimidic acid)

Structure for NP0206179 (4,4,4-trichloro-3-methyl-n-(1,1,1-trichloro-5-hydroxy-7-methoxy-2,6,6-trimethyl-7-oxoheptan-4-yl)butanimidic acid)

3D Structure for NP0206179 (4,4,4-trichloro-3-methyl-n-(1,1,1-trichloro-5-hydroxy-7-methoxy-2,6,6-trimethyl-7-oxoheptan-4-yl)butanimidic acid)