NP-MRD: Showing NP-Card for halomon (NP0031957)

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Record Information

Version

2.0

Created at

2021-06-19 22:53:42 UTC

Updated at

2021-06-30 00:00:52 UTC

NP-MRD ID

NP0031957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

halomon

Provided By

JEOL Database JEOL Logo

Description

halomon is found in Chondrococcus hornemannii and Portieria hornemannii. halomon was first documented in 2006 (Andrianasolo, E. H., et al.). Based on a literature review very few articles have been published on (3S,6R)-6-bromo-3-(bromomethyl)-2,3,7-trichloro-7-methyloct-1-ene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100533D          

 30 29  0  0  0  0            999 V2000
    2.5781    2.3463   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    2.8798   -1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    4.4926   -1.2354 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5663    2.2627   -2.8374 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1064    0.5620   -3.2185 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    3.1091   -4.1244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3469    2.4782   -5.6477 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    2.1856   -2.3484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1263    1.4508   -1.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6029    1.4549   -0.5508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5833    0.1674   -1.6950 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    1.1417    0.9571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1737   -0.1661    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3187    1.1408    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    2.4863    1.9276 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    2.8910   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    1.3572   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    4.1391   -3.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    3.1400   -4.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    1.6929   -3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    3.2011   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    0.4207   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    1.9438   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    2.4199   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.3312    2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -1.0336    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -0.1631    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193    2.0538    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493    1.0793    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8528    0.2848    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  3  0  0  0
  2  3  1  0  0  0  0
  9  8  1  0  0  0  0
  4  6  1  0  0  0  0
 12 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8  4  1  0  0  0  0
  4  5  1  6  0  0  0
 13 12  1  0  0  0  0
  6  7  1  0  0  0  0
  4  2  1  0  0  0  0
 12 14  1  0  0  0  0
 10  9  1  0  0  0  0
 12 15  1  1  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 10 24  1  1  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.5781    2.3463   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    2.8798   -1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    4.4926   -1.2354 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5663    2.2627   -2.8374 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1064    0.5620   -3.2185 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    3.1091   -4.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    2.4782   -5.6477 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    2.1856   -2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    1.4508   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    1.4549   -0.5508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5833    0.1674   -1.6950 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    1.1417    0.9571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1737   -0.1661    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3187    1.1408    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    2.4863    1.9276 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    2.8910   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    1.3572   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    4.1391   -3.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    3.1400   -4.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    1.6929   -3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    3.2011   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    0.4207   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    1.9438   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    2.4199   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.3312    2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -1.0336    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -0.1631    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193    2.0538    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493    1.0793    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8528    0.2848    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  3
  2  3  1  0
  9  8  1  0
  4  6  1  0
 12 10  1  0
 10 11  1  0
  8  4  1  0
  4  5  1  6
 13 12  1  0
  6  7  1  0
  4  2  1  0
 12 14  1  0
 10  9  1  0
 12 15  1  1
 13 25  1  0
 13 26  1  0
 13 27  1  0
 10 24  1  1
  9 22  1  0
  9 23  1  0
  8 20  1  0
  8 21  1  0
  1 16  1  0
  1 17  1  0
  6 18  1  0
  6 19  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END


  Mrv1652306202100533D          

 30 29  0  0  0  0            999 V2000
    2.5781    2.3463   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    2.8798   -1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    4.4926   -1.2354 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5663    2.2627   -2.8374 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1064    0.5620   -3.2185 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    3.1091   -4.1244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3469    2.4782   -5.6477 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    2.1856   -2.3484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1263    1.4508   -1.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6029    1.4549   -0.5508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5833    0.1674   -1.6950 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    1.1417    0.9571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1737   -0.1661    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3187    1.1408    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    2.4863    1.9276 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    2.8910   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    1.3572   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    4.1391   -3.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    3.1400   -4.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    1.6929   -3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    3.2011   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    0.4207   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    1.9438   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    2.4199   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.3312    2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -1.0336    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -0.1631    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193    2.0538    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493    1.0793    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8528    0.2848    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  3  0  0  0
  2  3  1  0  0  0  0
  9  8  1  0  0  0  0
  4  6  1  0  0  0  0
 12 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8  4  1  0  0  0  0
  4  5  1  6  0  0  0
 13 12  1  0  0  0  0
  6  7  1  0  0  0  0
  4  2  1  0  0  0  0
 12 14  1  0  0  0  0
 10  9  1  0  0  0  0
 12 15  1  1  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 10 24  1  1  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C(Cl)[C@](Cl)(C([H])([H])Br)C([H])([H])C([H])([H])[C@@]([H])(Br)C(Cl)(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H15Br2Cl3/c1-7(13)10(15,6-11)5-4-8(12)9(2,3)14/h8H,1,4-6H2,2-3H3/t8-,10-/m1/s1

> <INCHI_KEY>
OVLCIYBVQSJPKK-PSASIEDQSA-N

> <FORMULA>
C10H15Br2Cl3

> <MOLECULAR_WEIGHT>
401.39

> <EXACT_MASS>
397.86061

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
31.06234592341181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6R)-6-bromo-3-(bromomethyl)-2,3,7-trichloro-7-methyloct-1-ene

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
5.486264723666666

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
76.98510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
halomon

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
    2.5781    2.3463   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    2.8798   -1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    4.4926   -1.2354 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5663    2.2627   -2.8374 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1064    0.5620   -3.2185 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    3.1091   -4.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    2.4782   -5.6477 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    2.1856   -2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    1.4508   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    1.4549   -0.5508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5833    0.1674   -1.6950 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    1.1417    0.9571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1737   -0.1661    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3187    1.1408    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    2.4863    1.9276 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    2.8910   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    1.3572   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    4.1391   -3.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    3.1400   -4.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    1.6929   -3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    3.2011   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    0.4207   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    1.9438   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    2.4199   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.3312    2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -1.0336    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -0.1631    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193    2.0538    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493    1.0793    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8528    0.2848    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  3
  2  3  1  0
  9  8  1  0
  4  6  1  0
 12 10  1  0
 10 11  1  0
  8  4  1  0
  4  5  1  6
 13 12  1  0
  6  7  1  0
  4  2  1  0
 12 14  1  0
 10  9  1  0
 12 15  1  1
 13 25  1  0
 13 26  1  0
 13 27  1  0
 10 24  1  1
  9 22  1  0
  9 23  1  0
  8 20  1  0
  8 21  1  0
  1 16  1  0
  1 17  1  0
  6 18  1  0
  6 19  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.578   2.346  -1.187  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.489   2.880  -1.766  0.00  0.00           C+0
HETATM    3 Cl   UNK     0       1.053   4.493  -1.235  0.00  0.00          Cl+0
HETATM    4  C   UNK     0       0.566   2.263  -2.837  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       1.106   0.562  -3.219  0.00  0.00          Cl+0
HETATM    6  C   UNK     0       0.705   3.109  -4.124  0.00  0.00           C+0
HETATM    7 Br   UNK     0      -0.347   2.478  -5.648  0.00  0.00          Br+0
HETATM    8  C   UNK     0      -0.912   2.186  -2.348  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.126   1.451  -1.005  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.603   1.455  -0.551  0.00  0.00           C+0
HETATM   11 Br   UNK     0      -3.583   0.167  -1.695  0.00  0.00          Br+0
HETATM   12  C   UNK     0      -2.830   1.142   0.957  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.174  -0.166   1.420  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.319   1.141   1.342  0.00  0.00           C+0
HETATM   15 Cl   UNK     0      -2.075   2.486   1.928  0.00  0.00          Cl+0
HETATM   16  H   UNK     0       3.144   2.891  -0.436  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.951   1.357  -1.429  0.00  0.00           H+0
HETATM   18  H   UNK     0       0.364   4.139  -3.977  0.00  0.00           H+0
HETATM   19  H   UNK     0       1.740   3.140  -4.481  0.00  0.00           H+0
HETATM   20  H   UNK     0      -1.521   1.693  -3.114  0.00  0.00           H+0
HETATM   21  H   UNK     0      -1.320   3.201  -2.257  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.760   0.421  -1.080  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.513   1.944  -0.247  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.065   2.420  -0.793  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.335  -0.331   2.492  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.590  -1.034   0.898  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.091  -0.163   1.253  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.819   2.054   1.000  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.449   1.079   2.430  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.853   0.285   0.918  0.00  0.00           H+0
CONECT    1    2   16   17                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    6    8    5    2                                             
CONECT    5    4                                                            
CONECT    6    4    7   18   19                                             
CONECT    7    6                                                            
CONECT    8    9    4   20   21                                             
CONECT    9    8   10   22   23                                             
CONECT   10   12   11    9   24                                             
CONECT   11   10                                                            
CONECT   12   10   13   14   15                                             
CONECT   13   12   25   26   27                                             
CONECT   14   12   28   29   30                                             
CONECT   15   12                                                            
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    6                                                            
CONECT   19    6                                                            
CONECT   20    8                                                            
CONECT   21    8                                                            
CONECT   22    9                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   13                                                            
CONECT   26   13                                                            
CONECT   27   13                                                            
CONECT   28   14                                                            
CONECT   29   14                                                            
CONECT   30   14                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

RDKit          3D

30 29  0  0  0  0  0  0  0  0999 V2000
    2.5781    2.3463   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892    2.8798   -1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    4.4926   -1.2354 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5663    2.2627   -2.8374 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1064    0.5620   -3.2185 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    3.1091   -4.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    2.4782   -5.6477 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    2.1856   -2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    1.4508   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029    1.4549   -0.5508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5833    0.1674   -1.6950 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298    1.1417    0.9571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1737   -0.1661    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3187    1.1408    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    2.4863    1.9276 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    2.8910   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    1.3572   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    4.1391   -3.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    3.1400   -4.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    1.6929   -3.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197    3.2011   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    0.4207   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    1.9438   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    2.4199   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -0.3312    2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   -1.0336    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -0.1631    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8193    2.0538    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493    1.0793    2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8528    0.2848    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  3
  2  3  1  0
  9  8  1  0
  4  6  1  0
 12 10  1  0
 10 11  1  0
  8  4  1  0
  4  5  1  6
 13 12  1  0
  6  7  1  0
  4  2  1  0
 12 14  1  0
 10  9  1  0
 12 15  1  1
 13 25  1  0
 13 26  1  0
 13 27  1  0
 10 24  1  1
  9 22  1  0
  9 23  1  0
  8 20  1  0
  8 21  1  0
  1 16  1  0
  1 17  1  0
  6 18  1  0
  6 19  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END

View in JSmol

Synonyms

Value	Source
6-Bromo-3-(bromomethyl)-7-methyl-2,3,7-trichloro-1-octene	Kegg
6(R)-Bromo-3(S)-(bromomethyl)-7-methyl-2,3,7-trichloro-1-octene	MeSH
6-BBMTCO	MeSH

Chemical Formula

C₁₀H₁₅Br₂Cl₃

Average Mass

401.3900 Da

Monoisotopic Mass

397.86061 Da

IUPAC Name

(3S,6R)-6-bromo-3-(bromomethyl)-2,3,7-trichloro-7-methyloct-1-ene

Traditional Name

halomon

CAS Registry Number

Not Available

SMILES

[H]C([H])=C(Cl)[C@](Cl)(C([H])([H])Br)C([H])([H])C([H])([H])[C@@]([H])(Br)C(Cl)(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C10H15Br2Cl3/c1-7(13)10(15,6-11)5-4-8(12)9(2,3)14/h8H,1,4-6H2,2-3H3/t8-,10-/m1/s1

InChI Key

OVLCIYBVQSJPKK-PSASIEDQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chondrococcus hornemannii	Plant	KNApSAcK
Portieria hornemanii	JEOL database	Andrianasolo, E. H., et al, J. Nat. Prod. 69, 576 (2006)

Chemical Taxonomy

Classification

Not classified

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	5.77	ALOGPS
logP	5.49	ChemAxon
logS	-6.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	76.99 m³·mol⁻¹	ChemAxon
Polarizability	31.06 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

C00041581

Chemspider ID

116941

KEGG Compound ID

C19916

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Andrianasolo, E. H., et al. (2006). Andrianasolo, E. H., et al, J. Nat. Prod. 69, 576 (2006). J. Nat. Prod..

Showing NP-Card for halomon (NP0031957)

MOL for NP0031957 (halomon)

3D MOL for NP0031957 (halomon)

3D SDF for NP0031957 (halomon)

3D-SDF for NP0031957 (halomon)

PDB for NP0031957 (halomon)

3D PDB for NP0031957 (halomon)

SMILES for NP0031957 (halomon)

INCHI for NP0031957 (halomon)

Structure for NP0031957 (halomon)

3D Structure for NP0031957 (halomon)