NP-MRD: Showing NP-Card for {[19-butyl-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid (NP0268604)

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Record Information

Version

1.0

Created at

2022-09-08 13:47:09 UTC

Updated at

2022-09-08 13:47:10 UTC

NP-MRD ID

NP0268604

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{[19-butyl-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid

Description

{[19-Butyl-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]Hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. It was first documented in 2022 (PMID: 36104165). Based on a literature review a significant number of articles have been published on {[19-butyl-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]Hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid (PMID: 36104164) (PMID: 36104163) (PMID: 36104162) (PMID: 36104161).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082215472D          

 47 49  0  0  0  0            999 V2000
   -0.9878   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879    0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    3.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    4.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    3.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    2.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847    3.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0450    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2797   -2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9291   -1.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 32 33  1  0  0  0  0
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 42 43  1  0  0  0  0
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  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 40 47  1  0  0  0  0
M  END

     RDKit          3D

102104  0  0  0  0  0  0  0  0999 V2000
    1.6906    5.6314    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615    4.8048    1.4104 N   0  0  0  0  0  0  0  0  0  0  0  0
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 19 62  1  0
 19 63  1  0
 19 64  1  0
 18 60  1  0
 18 61  1  0
 17 58  1  0
 17 59  1  0
 16 56  1  0
 16 57  1  0
 15 55  1  6
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  6
 25 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  1
 27 78  1  0
 29 79  1  0
 31 80  1  0
 36 83  1  1
 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 43 91  1  0
 43 92  1  0
 44 93  1  0
 44 94  1  0
 45 95  1  0
 45 96  1  0
 46 97  1  0
 46 98  1  0
 47 99  1  1
 48100  1  0
 48101  1  0
 48102  1  0
  6 50  1  6
  4 49  1  0
  2  1  1  0
  8 51  1  0
 10 52  1  0
 13 53  1  0
 14 54  1  0
 34 81  1  0
 35 82  1  0
M  END


  Mrv1652309082215472D          

 47 49  0  0  0  0            999 V2000
   -0.9878   -2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879    0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    3.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    4.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    3.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826    2.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5389    2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847    3.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508    3.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884    2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9028    1.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6173    2.3187    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.9028    1.0812    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3983    1.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4809    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733   -1.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901   -2.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797   -2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -2.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -4.2440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -3.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -2.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291   -1.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -2.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091   -0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    0.0916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035   -1.1827    0.0000 C   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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 40 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268604

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC1CCCCC(C)C(O)C2=CC(O)=C(C(CCCC(Br)Br)CCCCC(C)C(OC(O)=N)C3=CC(O)=C1C(O)=C3)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C37H55Br2NO7/c1-4-5-13-24-14-8-6-11-22(2)35(45)26-18-28(41)34(29(42)19-26)25(16-10-17-32(38)39)15-9-7-12-23(3)36(47-37(40)46)27-20-30(43)33(24)31(44)21-27/h18-25,32,35-36,41-45H,4-17H2,1-3H3,(H2,40,46)

> <INCHI_KEY>
LVFPFIWBRYXLNE-UHFFFAOYSA-N

> <FORMULA>
C37H55Br2NO7

> <MOLECULAR_WEIGHT>
785.655

> <EXACT_MASS>
783.234529

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
77.95208720618311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[19-butyl-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid

> <JCHEM_LOGP>
7.789129837972014

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.307891541930513

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.33086747393028

> <JCHEM_PKA_STRONGEST_BASIC>
10.453958398490176

> <JCHEM_POLAR_SURFACE_AREA>
154.46

> <JCHEM_REFRACTIVITY>
206.0985

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{[19-butyl-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2^{9,12}]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.844  -5.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.844  -3.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.510  -3.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.510  -1.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.824  -0.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.164   0.753   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.010   2.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.429   3.893   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.331   5.229   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.608   6.223   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.859   7.569   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.119   6.782   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.923   8.309   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.750   6.619   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.754   5.056   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.050   4.213   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.940   2.677   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.473   4.871   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.507   6.459   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.865   7.184   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.188   7.300   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.417   3.558   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.751   4.328   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.085   3.558   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.418   4.328   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.752   3.558   0.000  0.00  0.00           C+0
HETATM   27 Br   UNK     0      16.086   4.328   0.000  0.00  0.00          Br+0
HETATM   28 Br   UNK     0      14.752   2.018   0.000  0.00  0.00          Br+0
HETATM   29  C   UNK     0      10.077   2.095   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.231   0.506   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.812  -1.045   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.910  -2.381   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.633  -3.375   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.382  -4.721   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.122  -3.934   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.318  -5.461   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.092  -6.395   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       5.288  -7.922   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       3.672  -5.800   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.491  -3.771   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.053  -4.452   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.734  -3.611   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.376  -4.336   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.768  -2.023   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.190  -1.365   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.300   0.171   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.487  -2.208   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14                                                       
CONECT   22   18   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   22   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    5   45                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   40                                                       
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

View in JSmol

Synonyms

Value	Source
{[19-butyl-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2,]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidate	Generator

Chemical Formula

C₃₇H₅₅Br₂NO₇

Average Mass

785.6550 Da

Monoisotopic Mass

783.23453 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCC1CCCCC(C)C(O)C2=CC(O)=C(C(CCCC(Br)Br)CCCCC(C)C(OC(O)=N)C3=CC(O)=C1C(O)=C3)C(O)=C2

InChI Identifier

InChI=1S/C37H55Br2NO7/c1-4-5-13-24-14-8-6-11-22(2)35(45)26-18-28(41)34(29(42)19-26)25(16-10-17-32(38)39)15-9-7-12-23(3)36(47-37(40)46)27-20-30(43)33(24)31(44)21-27/h18-25,32,35-36,41-45H,4-17H2,1-3H3,(H2,40,46)

InChI Key

LVFPFIWBRYXLNE-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Carbamic acid ester
Secondary alcohol
Carbonic acid derivative
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl bromide
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

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

162815466

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bamat NA, Orians CM, Abbasi S, Morley CJ, Ross Russell R, Panitch HB, Handley SC, Foglia EE, Posencheg MA, Kirpalani H: Use of ventilation/perfusion mismatch to guide individualised CPAP level selection in preterm infants: a feasibility trial. Arch Dis Child Fetal Neonatal Ed. 2022 Sep 14. pii: archdischild-2022-324474. doi: 10.1136/archdischild-2022-324474. [PubMed:36104165 ]
Kopel D, Gottschalk CH: The Epidemiology of Primary Headache Disorders. Semin Neurol. 2022 Sep 14. doi: 10.1055/a-1942-6823. [PubMed:36104164 ]
Cleary NM, O'Gorman A: Hyaluronidase for localised infusion site reaction during continuous subcutaneous infusion. BMJ Support Palliat Care. 2022 Sep 14. pii: spcare-2022-003909. doi: 10.1136/spcare-2022-003909. [PubMed:36104163 ]
Hayes J, Waldron D, Levins KJ, Gaffney L, Azhar M, Beatty S, Mannion E: Methadone prescribed as an analgesic by a specialist palliative medicine team in an acute hospital inpatient setting: retrospective study. BMJ Support Palliat Care. 2022 Sep 14. pii: spcare-2022-003586. doi: 10.1136/spcare-2022-003586. [PubMed:36104162 ]
Peiro I, Milla J, Arribas L, Hurtos L, Gonzalez-Tampan AR, Bellver M, Fort E, Molina-Mata K, Joudanin JR, Valcarcel J, Gonzalez-Barboteo J: Venting percutaneous radiologic gastrostomy in malignant bowel obstruction: safety and effectiveness in a comprehensive cancer centre. BMJ Support Palliat Care. 2022 Sep 14. pii: spcare-2022-003895. doi: 10.1136/spcare-2022-003895. [PubMed:36104161 ]
LOTUS database [Link]

Showing NP-Card for {[19-butyl-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid (NP0268604)

MOL for NP0268604 ({[19-butyl-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

3D MOL for NP0268604 ({[19-butyl-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

3D SDF for NP0268604 ({[19-butyl-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

3D-SDF for NP0268604 ({[19-butyl-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

PDB for NP0268604 ({[19-butyl-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

3D PDB for NP0268604 ({[19-butyl-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

SMILES for NP0268604 ({[19-butyl-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

INCHI for NP0268604 ({[19-butyl-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

Structure for NP0268604 ({[19-butyl-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)

3D Structure for NP0268604 ({[19-butyl-8-(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidic acid)