NP-MRD: Showing NP-Card for 2-chlorododec-2,11-dien-1-ol (NP0026744)

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Record Information

Version

2.0

Created at

2021-06-19 18:33:19 UTC

Updated at

2021-06-29 23:52:28 UTC

NP-MRD ID

NP0026744

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-chlorododec-2,11-dien-1-ol

Provided By

JEOL Database JEOL Logo

Description

2-chlorododec-2,11-dien-1-ol is found in Gracilaria gracilis and Gracilaria verrucosa. 2-chlorododec-2,11-dien-1-ol was first documented in 2003 (Shoeb M., et al.). Based on a literature review very few articles have been published on 2-Chloro-2,11-dodecadiene-1-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120333D          

 35 34  0  0  0  0            999 V2000
   -2.7816   -4.5304   -3.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -4.0876   -3.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -2.6827   -3.3707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4928   -1.9869   -2.1503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0605   -0.5578   -2.4878 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6615    0.1484   -1.3366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2333    0.4024   -0.1215 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5034    1.2113    0.9494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3880    1.4613    2.1678 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3320    2.2775    3.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    1.8810    4.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015    0.2635    4.9967 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    2.7847    5.3964 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7806    2.3335    5.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -3.8819   -3.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229   -5.5605   -2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -4.7782   -2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -2.1002   -3.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -2.7204   -4.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -1.9738   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -2.5566   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -0.5835   -3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    0.0320   -2.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.1085   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -0.4398   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    0.9433   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585   -0.5502    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    0.6715    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300    2.1690    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406    0.5056    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    2.0140    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    3.3080    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    2.8076    6.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    3.8141    5.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    1.3693    5.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 10  9  1  0  0  0  0
  5  4  1  0  0  0  0
 13 11  1  0  0  0  0
  4  3  1  0  0  0  0
  9  8  1  0  0  0  0
  3  2  1  0  0  0  0
 14 13  1  0  0  0  0
  2  1  2  3  0  0  0
  8  7  1  0  0  0  0
 11 12  1  0  0  0  0
 14 35  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 10 32  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  2 17  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END

     RDKit          3D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -2.7816   -4.5304   -3.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -4.0876   -3.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -2.6827   -3.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928   -1.9869   -2.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605   -0.5578   -2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    0.1484   -1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    0.4024   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    1.2113    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    1.4613    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    2.2775    3.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    1.8810    4.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015    0.2635    4.9967 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    2.7847    5.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    2.3335    5.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -3.8819   -3.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229   -5.5605   -2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -4.7782   -2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -2.1002   -3.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -2.7204   -4.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -1.9738   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -2.5566   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -0.5835   -3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    0.0320   -2.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.1085   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -0.4398   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    0.9433   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585   -0.5502    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    0.6715    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300    2.1690    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406    0.5056    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    2.0140    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    3.3080    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    2.8076    6.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    3.8141    5.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    1.3693    5.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0
  7  6  1  0
  6  5  1  0
 10  9  1  0
  5  4  1  0
 13 11  1  0
  4  3  1  0
  9  8  1  0
  3  2  1  0
 14 13  1  0
  2  1  2  3
  8  7  1  0
 11 12  1  0
 14 35  1  0
 13 33  1  0
 13 34  1  0
 10 32  1  0
  9 30  1  0
  9 31  1  0
  8 28  1  0
  8 29  1  0
  7 26  1  0
  7 27  1  0
  6 24  1  0
  6 25  1  0
  5 22  1  0
  5 23  1  0
  4 20  1  0
  4 21  1  0
  3 18  1  0
  3 19  1  0
  2 17  1  0
  1 15  1  0
  1 16  1  0
M  END


  Mrv1652306192120333D          

 35 34  0  0  0  0            999 V2000
   -2.7816   -4.5304   -3.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -4.0876   -3.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -2.6827   -3.3707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4928   -1.9869   -2.1503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0605   -0.5578   -2.4878 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6615    0.1484   -1.3366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2333    0.4024   -0.1215 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5034    1.2113    0.9494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3880    1.4613    2.1678 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3320    2.2775    3.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    1.8810    4.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015    0.2635    4.9967 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    2.7847    5.3964 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7806    2.3335    5.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -3.8819   -3.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229   -5.5605   -2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -4.7782   -2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -2.1002   -3.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -2.7204   -4.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -1.9738   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -2.5566   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -0.5835   -3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    0.0320   -2.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.1085   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -0.4398   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    0.9433   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585   -0.5502    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    0.6715    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300    2.1690    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406    0.5056    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    2.0140    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    3.3080    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    2.8076    6.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    3.8141    5.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    1.3693    5.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 10  9  1  0  0  0  0
  5  4  1  0  0  0  0
 13 11  1  0  0  0  0
  4  3  1  0  0  0  0
  9  8  1  0  0  0  0
  3  2  1  0  0  0  0
 14 13  1  0  0  0  0
  2  1  2  3  0  0  0
  8  7  1  0  0  0  0
 11 12  1  0  0  0  0
 14 35  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 10 32  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  2 17  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026744

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H21ClO/c1-2-3-4-5-6-7-8-9-10-12(13)11-14/h2,10,14H,1,3-9,11H2/b12-10-

> <INCHI_KEY>
JHQNGVFZTHPLMQ-BENRWUELSA-N

> <FORMULA>
C12H21ClO

> <MOLECULAR_WEIGHT>
216.75

> <EXACT_MASS>
216.128093

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.750995506917285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-chlorododeca-2,11-dien-1-ol

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
4.088632182

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087048084732672

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1981251677379294

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
64.6658

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-chlorododeca-2,11-dien-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -2.7816   -4.5304   -3.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -4.0876   -3.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -2.6827   -3.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928   -1.9869   -2.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605   -0.5578   -2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    0.1484   -1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    0.4024   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    1.2113    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    1.4613    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    2.2775    3.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    1.8810    4.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015    0.2635    4.9967 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    2.7847    5.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    2.3335    5.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -3.8819   -3.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229   -5.5605   -2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -4.7782   -2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -2.1002   -3.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -2.7204   -4.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -1.9738   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -2.5566   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -0.5835   -3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    0.0320   -2.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.1085   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -0.4398   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    0.9433   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585   -0.5502    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    0.6715    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300    2.1690    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406    0.5056    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    2.0140    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    3.3080    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    2.8076    6.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    3.8141    5.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    1.3693    5.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0
  7  6  1  0
  6  5  1  0
 10  9  1  0
  5  4  1  0
 13 11  1  0
  4  3  1  0
  9  8  1  0
  3  2  1  0
 14 13  1  0
  2  1  2  3
  8  7  1  0
 11 12  1  0
 14 35  1  0
 13 33  1  0
 13 34  1  0
 10 32  1  0
  9 30  1  0
  9 31  1  0
  8 28  1  0
  8 29  1  0
  7 26  1  0
  7 27  1  0
  6 24  1  0
  6 25  1  0
  5 22  1  0
  5 23  1  0
  4 20  1  0
  4 21  1  0
  3 18  1  0
  3 19  1  0
  2 17  1  0
  1 15  1  0
  1 16  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      -2.782  -4.530  -3.116  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.520  -4.088  -3.045  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.101  -2.683  -3.371  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.493  -1.987  -2.150  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.061  -0.558  -2.488  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.662   0.148  -1.337  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.233   0.402  -0.122  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.503   1.211   0.949  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.388   1.461   2.168  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.332   2.277   3.206  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.746   1.881   4.421  0.00  0.00           C+0
HETATM   12 Cl   UNK     0       0.501   0.264   4.997  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       1.450   2.785   5.396  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.781   2.333   5.624  0.00  0.00           O+0
HETATM   15  H   UNK     0      -3.599  -3.882  -3.417  0.00  0.00           H+0
HETATM   16  H   UNK     0      -3.023  -5.561  -2.873  0.00  0.00           H+0
HETATM   17  H   UNK     0      -0.735  -4.778  -2.743  0.00  0.00           H+0
HETATM   18  H   UNK     0      -1.954  -2.100  -3.740  0.00  0.00           H+0
HETATM   19  H   UNK     0      -0.365  -2.720  -4.183  0.00  0.00           H+0
HETATM   20  H   UNK     0      -1.229  -1.974  -1.339  0.00  0.00           H+0
HETATM   21  H   UNK     0       0.374  -2.557  -1.792  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.617  -0.584  -3.350  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.934   0.032  -2.791  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.040   1.109  -1.709  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.537  -0.440  -1.036  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.134   0.943  -0.434  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.559  -0.550   0.311  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.408   0.672   1.257  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.830   2.169   0.525  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.741   0.506   2.569  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.285   2.014   1.862  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.528   3.308   2.911  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.921   2.808   6.355  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.506   3.814   5.028  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.731   1.369   5.751  0.00  0.00           H+0
CONECT    1    2   15   16                                                  
CONECT    2    3    1   17                                                  
CONECT    3    4    2   18   19                                             
CONECT    4    5    3   20   21                                             
CONECT    5    6    4   22   23                                             
CONECT    6    7    5   24   25                                             
CONECT    7    6    8   26   27                                             
CONECT    8    9    7   28   29                                             
CONECT    9   10    8   30   31                                             
CONECT   10   11    9   32                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   14   33   34                                             
CONECT   14   13   35                                                       
CONECT   15    1                                                            
CONECT   16    1                                                            
CONECT   17    2                                                            
CONECT   18    3                                                            
CONECT   19    3                                                            
CONECT   20    4                                                            
CONECT   21    4                                                            
CONECT   22    5                                                            
CONECT   23    5                                                            
CONECT   24    6                                                            
CONECT   25    6                                                            
CONECT   26    7                                                            
CONECT   27    7                                                            
CONECT   28    8                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   13                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

RDKit          3D

35 34  0  0  0  0  0  0  0  0999 V2000
   -2.7816   -4.5304   -3.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -4.0876   -3.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -2.6827   -3.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928   -1.9869   -2.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0605   -0.5578   -2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    0.1484   -1.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    0.4024   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    1.2113    0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880    1.4613    2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    2.2775    3.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    1.8810    4.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015    0.2635    4.9967 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    2.7847    5.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    2.3335    5.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5988   -3.8819   -3.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229   -5.5605   -2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7351   -4.7782   -2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -2.1002   -3.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   -2.7204   -4.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -1.9738   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -2.5566   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171   -0.5835   -3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9343    0.0320   -2.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.1085   -1.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -0.4398   -1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    0.9433   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585   -0.5502    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    0.6715    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300    2.1690    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406    0.5056    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851    2.0140    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    3.3080    2.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    2.8076    6.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065    3.8141    5.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    1.3693    5.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  2  0
  7  6  1  0
  6  5  1  0
 10  9  1  0
  5  4  1  0
 13 11  1  0
  4  3  1  0
  9  8  1  0
  3  2  1  0
 14 13  1  0
  2  1  2  3
  8  7  1  0
 11 12  1  0
 14 35  1  0
 13 33  1  0
 13 34  1  0
 10 32  1  0
  9 30  1  0
  9 31  1  0
  8 28  1  0
  8 29  1  0
  7 26  1  0
  7 27  1  0
  6 24  1  0
  6 25  1  0
  5 22  1  0
  5 23  1  0
  4 20  1  0
  4 21  1  0
  3 18  1  0
  3 19  1  0
  2 17  1  0
  1 15  1  0
  1 16  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₂₁ClO

Average Mass

216.7500 Da

Monoisotopic Mass

216.12809 Da

IUPAC Name

(2Z)-2-chlorododeca-2,11-dien-1-ol

Traditional Name

(2Z)-2-chlorododeca-2,11-dien-1-ol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(\Cl)=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])=C([H])[H]

InChI Identifier

InChI=1S/C12H21ClO/c1-2-3-4-5-6-7-8-9-10-12(13)11-14/h2,10,14H,1,3-9,11H2/b12-10-

InChI Key

JHQNGVFZTHPLMQ-BENRWUELSA-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
Gracilaria gracilis	LOTUS Database	35616633
Gracilariopsis longissima	JEOL database	Shoeb M., et al, J. Nat. prod. 66, 1509 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorohydrins. These are alcohols substituted by a chlorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Halohydrins

Sub Class

Chlorohydrins

Direct Parent

Chlorohydrins

Alternative Parents

Substituents

Chlorohydrin
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organochloride
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.77	ALOGPS
logP	4.09	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	64.67 m³·mol⁻¹	ChemAxon
Polarizability	25.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

Chemspider ID

10223874

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21597450

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shoeb M., et al. (2003). Shoeb M., et al, J. Nat. prod. 66, 1509 (2003). J. Nat. Prod..

Showing NP-Card for 2-chlorododec-2,11-dien-1-ol (NP0026744)

MOL for NP0026744 (2-chlorododec-2,11-dien-1-ol)

3D MOL for NP0026744 (2-chlorododec-2,11-dien-1-ol)

3D SDF for NP0026744 (2-chlorododec-2,11-dien-1-ol)

3D-SDF for NP0026744 (2-chlorododec-2,11-dien-1-ol)

PDB for NP0026744 (2-chlorododec-2,11-dien-1-ol)

3D PDB for NP0026744 (2-chlorododec-2,11-dien-1-ol)

SMILES for NP0026744 (2-chlorododec-2,11-dien-1-ol)

INCHI for NP0026744 (2-chlorododec-2,11-dien-1-ol)

Structure for NP0026744 (2-chlorododec-2,11-dien-1-ol)

3D Structure for NP0026744 (2-chlorododec-2,11-dien-1-ol)