NP-MRD: Showing NP-Card for (6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S*,11R*)-dichloro-13-bromo+ (NP0028728)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 20:32:31 UTC

Updated at

2021-06-29 23:55:41 UTC

NP-MRD ID

NP0028728

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S*,11R*)-dichloro-13-bromo+

Provided By

JEOL Database JEOL Logo

Description

(6E,8E,10S,11R,12E)-13-bromo-10,11-dichloro-7,11-dimethyl-3-methylene-4-oxotrideca-6,8,12-trienoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. (6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S*,11R*)-dichloro-13-bromo+ is found in Plocamium cartilagineum. (6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S*,11R*)-dichloro-13-bromo+ was first documented in 2001 (Rezanka, T., et al.). Based on a literature review very few articles have been published on (6E,8E,10S,11R,12E)-13-bromo-10,11-dichloro-7,11-dimethyl-3-methylene-4-oxotrideca-6,8,12-trienoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122323D          

 41 40  0  0  0  0            999 V2000
    1.1993   -1.3388    2.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -0.3793    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    0.4309    2.1669 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5483    1.8785    2.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    2.3361    2.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    2.6837    2.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -0.0403    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    0.6992   -0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -0.6313   -0.0158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6849   -0.0388   -1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -0.6371   -2.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -2.0819   -2.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    0.1680   -3.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -0.2541   -4.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    0.6377   -5.9846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6480   -0.0817   -6.5341 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    0.8531   -7.1506 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1929    1.5779   -6.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    1.9836   -8.3850 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -0.4309   -7.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -1.0412   -8.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -2.6154   -8.9473 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -1.5605    3.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -1.9356    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    0.3739    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    0.0522    3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    3.5785    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -1.7169   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -0.3951    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    1.0198   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -2.6334   -3.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -2.6029   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -2.1601   -3.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    1.2122   -3.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -1.2877   -5.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    1.6168   -5.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    2.5164   -6.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    1.8275   -7.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    0.9691   -5.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -0.8882   -8.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -0.6769   -7.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0  0  0  0
 15 17  1  0  0  0  0
  6  4  1  0  0  0  0
 17 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  2  0  0  0  0
  3  2  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  2  0  0  0  0
  2  1  2  3  0  0  0
  7  8  2  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
  2  7  1  0  0  0  0
 17 19  1  6  0  0  0
 13 14  2  0  0  0  0
 17 18  1  0  0  0  0
  4  3  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  0  0  0  0
  4  5  2  0  0  0  0
  6 27  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  1  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END

     RDKit          3D

 41 40  0  0  0  0  0  0  0  0999 V2000
    1.1993   -1.3388    2.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -0.3793    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    0.4309    2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483    1.8785    2.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    2.3361    2.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    2.6837    2.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -0.0403    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    0.6992   -0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -0.6313   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -0.0388   -1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -0.6371   -2.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -2.0819   -2.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    0.1680   -3.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -0.2541   -4.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    0.6377   -5.9846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6480   -0.0817   -6.5341 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    0.8531   -7.1506 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1929    1.5779   -6.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    1.9836   -8.3850 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -0.4309   -7.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -1.0412   -8.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -2.6154   -8.9473 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -1.5605    3.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -1.9356    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    0.3739    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    0.0522    3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    3.5785    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -1.7169   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -0.3951    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    1.0198   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -2.6334   -3.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -2.6029   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -2.1601   -3.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    1.2122   -3.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -1.2877   -5.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    1.6168   -5.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    2.5164   -6.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    1.8275   -7.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    0.9691   -5.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -0.8882   -8.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -0.6769   -7.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
 15 17  1  0
  6  4  1  0
 17 20  1  0
  9 10  1  0
 20 21  2  0
  3  2  1  0
 21 22  1  0
 10 11  2  0
  2  1  2  3
  7  8  2  0
 11 13  1  0
 11 12  1  0
  2  7  1  0
 17 19  1  6
 13 14  2  0
 17 18  1  0
  4  3  1  0
 15 16  1  0
 14 15  1  0
  4  5  2  0
  6 27  1  0
  3 25  1  0
  3 26  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  1
 20 40  1  0
 21 41  1  0
  1 23  1  0
  1 24  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
M  END


  Mrv1652306192122323D          

 41 40  0  0  0  0            999 V2000
    1.1993   -1.3388    2.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -0.3793    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    0.4309    2.1669 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5483    1.8785    2.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    2.3361    2.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    2.6837    2.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -0.0403    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    0.6992   -0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -0.6313   -0.0158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6849   -0.0388   -1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -0.6371   -2.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -2.0819   -2.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    0.1680   -3.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -0.2541   -4.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    0.6377   -5.9846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6480   -0.0817   -6.5341 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    0.8531   -7.1506 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1929    1.5779   -6.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    1.9836   -8.3850 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -0.4309   -7.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -1.0412   -8.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -2.6154   -8.9473 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -1.5605    3.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -1.9356    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    0.3739    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    0.0522    3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    3.5785    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -1.7169   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -0.3951    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    1.0198   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -2.6334   -3.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -2.6029   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -2.1601   -3.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    1.2122   -3.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -1.2877   -5.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    1.6168   -5.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    2.5164   -6.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    1.8275   -7.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    0.9691   -5.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -0.8882   -8.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -0.6769   -7.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0  0  0  0
 15 17  1  0  0  0  0
  6  4  1  0  0  0  0
 17 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  2  0  0  0  0
  3  2  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  2  0  0  0  0
  2  1  2  3  0  0  0
  7  8  2  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
  2  7  1  0  0  0  0
 17 19  1  6  0  0  0
 13 14  2  0  0  0  0
 17 18  1  0  0  0  0
  4  3  1  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  0  0  0  0
  4  5  2  0  0  0  0
  6 27  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  1  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028728

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C(=C([H])[H])C(=O)C([H])([H])C(\[H])=C(\C(\[H])=C(/[H])[C@]([H])(Cl)[C@](Cl)(C(\[H])=C(/[H])Br)C([H])([H])[H])/C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H19BrCl2O3/c1-11(4-6-13(20)12(2)10-15(21)22)5-7-14(18)16(3,19)8-9-17/h4-5,7-9,14H,2,6,10H2,1,3H3,(H,21,22)/b7-5+,9-8+,11-4+/t14-,16+/m0/s1

> <INCHI_KEY>
GOWQWBXAQSXSLZ-FTQBFQHLSA-N

> <FORMULA>
C16H19BrCl2O3

> <MOLECULAR_WEIGHT>
410.13

> <EXACT_MASS>
407.989463

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
37.82099439181833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E,8E,10S,11R,12E)-13-bromo-10,11-dichloro-7,11-dimethyl-3-methylidene-4-oxotrideca-6,8,12-trienoic acid

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.732355321

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.210374583480775

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.465014328759073

> <JCHEM_PKA_STRONGEST_BASIC>
-5.64982718518145

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
95.942

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,8E,10S,11R,12E)-13-bromo-10,11-dichloro-7,11-dimethyl-3-methylidene-4-oxotrideca-6,8,12-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 41 40  0  0  0  0  0  0  0  0999 V2000
    1.1993   -1.3388    2.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -0.3793    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    0.4309    2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483    1.8785    2.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    2.3361    2.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    2.6837    2.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -0.0403    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    0.6992   -0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -0.6313   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -0.0388   -1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -0.6371   -2.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -2.0819   -2.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    0.1680   -3.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -0.2541   -4.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    0.6377   -5.9846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6480   -0.0817   -6.5341 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    0.8531   -7.1506 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1929    1.5779   -6.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    1.9836   -8.3850 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -0.4309   -7.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -1.0412   -8.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -2.6154   -8.9473 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -1.5605    3.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -1.9356    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    0.3739    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    0.0522    3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    3.5785    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -1.7169   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -0.3951    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    1.0198   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -2.6334   -3.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -2.6029   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -2.1601   -3.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    1.2122   -3.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -1.2877   -5.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    1.6168   -5.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    2.5164   -6.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    1.8275   -7.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    0.9691   -5.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -0.8882   -8.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -0.6769   -7.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
 15 17  1  0
  6  4  1  0
 17 20  1  0
  9 10  1  0
 20 21  2  0
  3  2  1  0
 21 22  1  0
 10 11  2  0
  2  1  2  3
  7  8  2  0
 11 13  1  0
 11 12  1  0
  2  7  1  0
 17 19  1  6
 13 14  2  0
 17 18  1  0
  4  3  1  0
 15 16  1  0
 14 15  1  0
  4  5  2  0
  6 27  1  0
  3 25  1  0
  3 26  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  1
 20 40  1  0
 21 41  1  0
  1 23  1  0
  1 24  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.199  -1.339   2.533  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.726  -0.379   1.753  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.930   0.431   2.167  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.548   1.879   2.392  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.431   2.336   2.569  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.630   2.684   2.452  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.167  -0.040   0.395  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.823   0.699  -0.341  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.184  -0.631  -0.016  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.685  -0.039  -1.307  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.843  -0.637  -2.506  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.510  -2.082  -2.780  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.352   0.168  -3.616  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.571  -0.254  -4.873  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.085   0.638  -5.985  0.00  0.00           C+0
HETATM   16 Cl   UNK     0      -3.648  -0.082  -6.534  0.00  0.00          Cl+0
HETATM   17  C   UNK     0      -1.056   0.853  -7.151  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.193   1.578  -6.608  0.00  0.00           C+0
HETATM   19 Cl   UNK     0      -1.778   1.984  -8.385  0.00  0.00          Cl+0
HETATM   20  C   UNK     0      -0.733  -0.431  -7.907  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.456  -1.041  -8.002  0.00  0.00           C+0
HETATM   22 Br   UNK     0       0.731  -2.615  -8.947  0.00  0.00          Br+0
HETATM   23  H   UNK     0       1.626  -1.561   3.508  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.339  -1.936   2.250  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.702   0.374   1.392  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.361   0.052   3.100  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.251   3.579   2.580  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.084  -1.717  -0.070  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.918  -0.395   0.764  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.932   1.020  -1.211  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.410  -2.633  -3.074  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.083  -2.603  -1.921  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.229  -2.160  -3.586  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.565   1.212  -3.383  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.380  -1.288  -5.151  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.359   1.617  -5.572  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.080   2.516  -6.111  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.898   1.827  -7.411  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.736   0.969  -5.876  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.578  -0.888  -8.423  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.363  -0.677  -7.535  0.00  0.00           H+0
CONECT    1    2   23   24                                                  
CONECT    2    3    1    7                                                  
CONECT    3    2    4   25   26                                             
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    4   27                                                       
CONECT    7    9    8    2                                                  
CONECT    8    7                                                            
CONECT    9    7   10   28   29                                             
CONECT   10    9   11   30                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11   31   32   33                                             
CONECT   13   11   14   34                                                  
CONECT   14   13   15   35                                                  
CONECT   15   17   16   14   36                                             
CONECT   16   15                                                            
CONECT   17   15   20   19   18                                             
CONECT   18   17   37   38   39                                             
CONECT   19   17                                                            
CONECT   20   17   21   40                                                  
CONECT   21   20   22   41                                                  
CONECT   22   21                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    6                                                            
CONECT   28    9                                                            
CONECT   29    9                                                            
CONECT   30   10                                                            
CONECT   31   12                                                            
CONECT   32   12                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   18                                                            
CONECT   38   18                                                            
CONECT   39   18                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   80    0
END

RDKit          3D

41 40  0  0  0  0  0  0  0  0999 V2000
    1.1993   -1.3388    2.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -0.3793    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    0.4309    2.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483    1.8785    2.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4305    2.3361    2.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    2.6837    2.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667   -0.0403    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234    0.6992   -0.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838   -0.6313   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -0.0388   -1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -0.6371   -2.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -2.0819   -2.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521    0.1680   -3.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -0.2541   -4.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    0.6377   -5.9846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6480   -0.0817   -6.5341 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    0.8531   -7.1506 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1929    1.5779   -6.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    1.9836   -8.3850 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327   -0.4309   -7.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -1.0412   -8.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312   -2.6154   -8.9473 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -1.5605    3.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -1.9356    2.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7021    0.3739    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    0.0522    3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    3.5785    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -1.7169   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176   -0.3951    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316    1.0198   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -2.6334   -3.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -2.6029   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -2.1601   -3.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    1.2122   -3.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -1.2877   -5.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    1.6168   -5.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    2.5164   -6.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    1.8275   -7.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    0.9691   -5.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784   -0.8882   -8.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631   -0.6769   -7.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
 15 17  1  0
  6  4  1  0
 17 20  1  0
  9 10  1  0
 20 21  2  0
  3  2  1  0
 21 22  1  0
 10 11  2  0
  2  1  2  3
  7  8  2  0
 11 13  1  0
 11 12  1  0
  2  7  1  0
 17 19  1  6
 13 14  2  0
 17 18  1  0
  4  3  1  0
 15 16  1  0
 14 15  1  0
  4  5  2  0
  6 27  1  0
  3 25  1  0
  3 26  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  1
 20 40  1  0
 21 41  1  0
  1 23  1  0
  1 24  1  0
 12 31  1  0
 12 32  1  0
 12 33  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
M  END

View in JSmol

Synonyms

Value	Source
(6E,8E,10S,11R,12E)-13-Bromo-10,11-dichloro-7,11-dimethyl-3-methylene-4-oxotrideca-6,8,12-trienoate	Generator

Chemical Formula

C₁₆H₁₉BrCl₂O₃

Average Mass

410.1300 Da

Monoisotopic Mass

407.98946 Da

IUPAC Name

(6E,8E,10S,11R,12E)-13-bromo-10,11-dichloro-7,11-dimethyl-3-methylidene-4-oxotrideca-6,8,12-trienoic acid

Traditional Name

(6E,8E,10S,11R,12E)-13-bromo-10,11-dichloro-7,11-dimethyl-3-methylidene-4-oxotrideca-6,8,12-trienoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C(=C([H])[H])C(=O)C([H])([H])C(\[H])=C(\C(\[H])=C(/[H])[C@]([H])(Cl)[C@](Cl)(C(\[H])=C(/[H])Br)C([H])([H])[H])/C([H])([H])[H]

InChI Identifier

InChI=1S/C16H19BrCl2O3/c1-11(4-6-13(20)12(2)10-15(21)22)5-7-14(18)16(3,19)8-9-17/h4-5,7-9,14H,2,6,10H2,1,3H3,(H,21,22)/b7-5+,9-8+,11-4+/t14-,16+/m0/s1

InChI Key

GOWQWBXAQSXSLZ-FTQBFQHLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Plocamium cartilagineum	JEOL database	Rezanka, T., et al, Phytochemistry 57, 607 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Long-chain fatty acid
Gamma-keto acid
Branched fatty acid
Halogenated fatty acid
Keto fatty acid
Fatty acyl
Fatty acid
Keto acid
Alpha-branched alpha,beta-unsaturated-ketone
Unsaturated fatty acid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Vinyl bromide
Vinyl halide
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Haloalkene
Bromoalkene
Organochloride
Hydrocarbon derivative
Organic oxide
Alkyl chloride
Organohalogen compound
Carbonyl group
Organic oxygen compound
Alkyl halide
Organooxygen compound
Organobromide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Acyclic farnesane sesquiterpenoids (LMPR0103010025 )

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	4.41	ALOGPS
logP	4.73	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.47	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	95.94 m³·mol⁻¹	ChemAxon
Polarizability	37.82 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

552644

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

636968

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rezanka, T., et al. (2001). Rezanka, T., et al, Phytochemistry 57, 607 (2001). Phytochem..

Showing NP-Card for (6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S*,11R*)-dichloro-13-bromo+ (NP0028728)

MOL for NP0028728 ((6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S*,11R*)-dichloro-13-bromo+)

3D MOL for NP0028728 ((6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S*,11R*)-dichloro-13-bromo+)

3D SDF for NP0028728 ((6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S*,11R*)-dichloro-13-bromo+)

3D-SDF for NP0028728 ((6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S*,11R*)-dichloro-13-bromo+)

PDB for NP0028728 ((6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S*,11R*)-dichloro-13-bromo+)

3D PDB for NP0028728 ((6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S*,11R*)-dichloro-13-bromo+)

SMILES for NP0028728 ((6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S*,11R*)-dichloro-13-bromo+)

INCHI for NP0028728 ((6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S*,11R*)-dichloro-13-bromo+)

Structure for NP0028728 ((6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S*,11R*)-dichloro-13-bromo+)

3D Structure for NP0028728 ((6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S*,11R*)-dichloro-13-bromo+)

Showing NP-Card for (6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S,11R)-dichloro-13-bromo+ (NP0028728)

MOL for NP0028728 ((6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S,11R)-dichloro-13-bromo+)

3D MOL for NP0028728 ((6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S,11R)-dichloro-13-bromo+)

3D SDF for NP0028728 ((6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S,11R)-dichloro-13-bromo+)

3D-SDF for NP0028728 ((6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S,11R)-dichloro-13-bromo+)

PDB for NP0028728 ((6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S,11R)-dichloro-13-bromo+)

3D PDB for NP0028728 ((6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S,11R)-dichloro-13-bromo+)

SMILES for NP0028728 ((6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S,11R)-dichloro-13-bromo+)

INCHI for NP0028728 ((6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S,11R)-dichloro-13-bromo+)

Structure for NP0028728 ((6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S,11R)-dichloro-13-bromo+)

3D Structure for NP0028728 ((6E,8E,12E)-3-methylene-4-oxo-7,11-dimethyl-(10S,11R)-dichloro-13-bromo+)