NP-MRD: Showing NP-Card for methyl 4-{n-[(3-bromo-2-{[(1s)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl}-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino}butanoate (NP0242141)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 02:23:34 UTC

Updated at

2022-09-07 02:23:34 UTC

NP-MRD ID

NP0242141

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4-{n-[(3-bromo-2-{[(1s)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl}-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino}butanoate

Description

Methyl 4-{N-[(3-bromo-2-{[(1S)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl}-4,5-dihydroxyphenyl)methyl]-(C-hydroxycarbonimidoyl)amino}butanoate 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. methyl 4-{n-[(3-bromo-2-{[(1s)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl}-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino}butanoate is found in Rhodomela confervoides. Based on a literature review very few articles have been published on methyl 4-{N-[(3-bromo-2-{[(1S)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl}-4,5-dihydroxyphenyl)methyl]-(C-hydroxycarbonimidoyl)amino}butanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072204232D          

 32 33  0  0  1  0            999 V2000
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 Br  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
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
    7.4613    2.7558   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4991    1.6606   -0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    0.4227    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3542    0.4105    0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -0.8264    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1674   -1.0701    0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -0.3846    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -1.0328    0.5863 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205   -1.2493    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -2.1037    1.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578   -0.7494   -0.7684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -0.9120   -1.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -1.5406   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975   -2.7573    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -3.4653    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287   -4.6702    1.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661   -2.9338    0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180   -3.6170    1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -1.7455    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136   -1.0489    0.0875 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -1.0099   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027    0.2555   -1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    1.5118   -0.2778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7063    2.5520   -1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087    3.0449   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7622    3.8711   -1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709    2.7964    0.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4123    3.3331    1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3945    1.8931    1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8389    1.5730    3.4852 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3325    1.3245    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.2572    2.2373 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.9501    2.8594    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9673    3.6199   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724    2.4025   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572   -1.6355    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538   -1.1630   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -2.0797    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   -0.4965    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    0.6864    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924   -0.2390   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -3.0137    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    0.0659   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148   -0.2091   -2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362   -1.8391   -2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308   -3.2293   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -5.1569    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4419   -3.1341    1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126    0.1760   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405    0.5068   -2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8643    1.8219   -0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708    2.2316   -2.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408    3.4444   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9660    3.5816   -2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5297    4.2539    1.8041 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
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 21 13  1  0
 31 23  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 16 47  1  0
 18 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  1
 24 52  1  0
 24 53  1  0
 26 54  1  0
 28 55  1  0
M  END


  Mrv1652309072204232D          

 32 33  0  0  1  0            999 V2000
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 Br  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
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242141

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCCN=C(O)NCC1=CC(O)=C(O)C(Br)=C1C[C@H]1CC(O)=C(O)C(Br)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C20H23Br3N2O7/c1-32-14(28)3-2-4-24-20(31)25-8-10-7-13(27)18(29)16(22)11(10)5-9-6-12(26)19(30)17(23)15(9)21/h7,9,26-27,29-30H,2-6,8H2,1H3,(H2,24,25,31)/t9-/m0/s1

> <INCHI_KEY>
IAFRUKAVLNFIBD-VIFPVBQESA-N

> <FORMULA>
C20H23Br3N2O7

> <MOLECULAR_WEIGHT>
643.123

> <EXACT_MASS>
639.90554

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
51.948803014042774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-{N-[(3-bromo-2-{[(1S)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl}-4,5-dihydroxyphenyl)methyl]-(C-hydroxycarbonimidoyl)amino}butanoate

> <JCHEM_LOGP>
1.4680260712623343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.536670093525154

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.823560188363241

> <JCHEM_PKA_STRONGEST_BASIC>
15.002015862069573

> <JCHEM_POLAR_SURFACE_AREA>
151.84

> <JCHEM_REFRACTIVITY>
132.07279999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-{N-[(3-bromo-2-{[(1S)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl}-4,5-dihydroxyphenyl)methyl]-(C-hydroxycarbonimidoyl)amino}butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      13.337 -13.860   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      16.004 -13.860   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   20 Br   UNK     0      22.673 -14.630   0.000  0.00  0.00          Br+0
HETATM   21  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      25.340 -16.170   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      25.340 -19.250   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   30 Br   UNK     0      22.673 -20.790   0.000  0.00  0.00          Br+0
HETATM   31  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   32 Br   UNK     0      20.005 -19.250   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   13   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   23   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4-{n-[(3-bromo-2-{[(1S)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl}-4,5-dihydroxyphenyl)methyl]-(C-hydroxycarbonimidoyl)amino}butanoic acid	Generator

Chemical Formula

C₂₀H₂₃Br₃N₂O₇

Average Mass

643.1230 Da

Monoisotopic Mass

639.90554 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)CCCN=C(O)NCC1=CC(O)=C(O)C(Br)=C1C[C@H]1CC(O)=C(O)C(Br)=C1Br

InChI Identifier

InChI=1S/C20H23Br3N2O7/c1-32-14(28)3-2-4-24-20(31)25-8-10-7-13(27)18(29)16(22)11(10)5-9-6-12(26)19(30)17(23)15(9)21/h7,9,26-27,29-30H,2-6,8H2,1H3,(H2,24,25,31)/t9-/m0/s1

InChI Key

IAFRUKAVLNFIBD-VIFPVBQESA-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
Rhodomela confervoides	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
2-bromophenol
3-bromophenol
2-halophenol
3-halophenol
Catechol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid methyl ester
Phenol
Halobenzene
Fatty acid ester
Bromobenzene
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl bromide
Methyl ester
Isourea
Enediol
Carboxylic acid ester
Bromoalkene
Haloalkene
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Vinyl halide
Vinyl bromide
Monocarboxylic acid or derivatives
Carboximidic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

162939921

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4-{n-[(3-bromo-2-{[(1s)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl}-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino}butanoate (NP0242141)

MOL for NP0242141 (methyl 4-{n-[(3-bromo-2-{[(1s)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl}-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino}butanoate)

3D MOL for NP0242141 (methyl 4-{n-[(3-bromo-2-{[(1s)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl}-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino}butanoate)

3D SDF for NP0242141 (methyl 4-{n-[(3-bromo-2-{[(1s)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl}-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino}butanoate)

3D-SDF for NP0242141 (methyl 4-{n-[(3-bromo-2-{[(1s)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl}-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino}butanoate)

PDB for NP0242141 (methyl 4-{n-[(3-bromo-2-{[(1s)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl}-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino}butanoate)

3D PDB for NP0242141 (methyl 4-{n-[(3-bromo-2-{[(1s)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl}-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino}butanoate)

SMILES for NP0242141 (methyl 4-{n-[(3-bromo-2-{[(1s)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl}-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino}butanoate)

INCHI for NP0242141 (methyl 4-{n-[(3-bromo-2-{[(1s)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl}-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino}butanoate)

Structure for NP0242141 (methyl 4-{n-[(3-bromo-2-{[(1s)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl}-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino}butanoate)

3D Structure for NP0242141 (methyl 4-{n-[(3-bromo-2-{[(1s)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl}-4,5-dihydroxyphenyl)methyl]-(c-hydroxycarbonimidoyl)amino}butanoate)