NP-MRD: Showing NP-Card for (R)-16-hydroxylinoleic acid (NP0039813)

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Record Information

Version

2.0

Created at

2021-06-20 22:08:11 UTC

Updated at

2021-06-30 00:13:21 UTC

NP-MRD ID

NP0039813

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(R)-16-hydroxylinoleic acid

Provided By

JEOL Database JEOL Logo

Description

(R)-16-hydroxylinoleic acid is found in Paenibacillus sp. BMK771-AF3. (R)-16-hydroxylinoleic acid was first documented in 2010 (Kurata, I., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100083D          

 53 52  0  0  0  0            999 V2000
    1.3531   -5.2533   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -3.8686   -1.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5930   -2.8210   -2.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1969   -2.6819   -2.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955   -1.4507   -1.9770 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4754   -0.6974   -0.8519 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1782    0.5938   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787    1.0405    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.3741    2.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4795    1.1382    2.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    0.6597    3.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -0.7702    3.7266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2497   -1.1291    2.9184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4555   -0.2308    3.2165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7882   -0.7817    2.6951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8181   -1.1956    1.2211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4612   -0.0616    0.2548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5344   -0.4903   -1.2125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3477   -1.3204   -1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167   -2.0993   -0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -1.1384   -2.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -5.2625   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623   -5.9792   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -5.5864   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -3.5936   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998   -3.9187   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -3.1705   -3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -2.7996   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583   -1.5727   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494   -0.8283   -2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -1.3331    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -0.4488   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    1.2442   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    2.0138    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -0.6720    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    0.3689    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    2.2112    2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470    1.3790    4.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917   -0.9566    4.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -1.4589    3.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -2.1716    3.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -1.0838    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872    0.7666    2.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -0.0950    4.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636   -1.6560    3.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8284   -1.5555    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5411    0.4177   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4502   -1.0513   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -1.6944   -3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0  0  0  0
 14 15  1  0  0  0  0
 19 20  2  0  0  0  0
 10 11  2  0  0  0  0
 10  9  1  0  0  0  0
 15 16  1  0  0  0  0
  9  8  1  0  0  0  0
 12 13  1  0  0  0  0
  8  7  2  0  0  0  0
 16 17  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 17 18  1  0  0  0  0
  5  3  1  0  0  0  0
 13 14  1  0  0  0  0
  3  2  1  0  0  0  0
 18 19  1  0  0  0  0
  2  1  1  0  0  0  0
 11 12  1  0  0  0  0
  3  4  1  0  0  0  0
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 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 21 53  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  8 34  1  0  0  0  0
  7 33  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  3 27  1  6  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  4 28  1  0  0  0  0
M  END

     RDKit          3D

 53 52  0  0  0  0  0  0  0  0999 V2000
    1.3531   -5.2533   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -3.8686   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -2.8210   -2.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1969   -2.6819   -2.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955   -1.4507   -1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -0.6974   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.5938   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787    1.0405    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.3741    2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    1.1382    2.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    0.6597    3.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -0.7702    3.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497   -1.1291    2.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -0.2308    3.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882   -0.7817    2.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -1.1956    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612   -0.0616    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344   -0.4903   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -1.3204   -1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167   -2.0993   -0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -1.1384   -2.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -5.2625   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623   -5.9792   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -5.5864   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -3.5936   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998   -3.9187   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -3.1705   -3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8092   -1.4589    3.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0085   -1.0838    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872    0.7666    2.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -0.0950    4.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636   -1.6560    3.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100083D          

 53 52  0  0  0  0            999 V2000
    1.3531   -5.2533   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -3.8686   -1.2217 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5930   -2.8210   -2.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1969   -2.6819   -2.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955   -1.4507   -1.9770 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4754   -0.6974   -0.8519 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1782    0.5938   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787    1.0405    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.3741    2.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4411    0.6597    3.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4187    0.3689    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0636   -1.6560    3.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -0.0303    2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -2.0524    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284   -1.5555    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    0.3247    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646    0.7651    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411    0.4177   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4502   -1.0513   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -1.6944   -3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0  0  0  0
 14 15  1  0  0  0  0
 19 20  2  0  0  0  0
 10 11  2  0  0  0  0
 10  9  1  0  0  0  0
 15 16  1  0  0  0  0
  9  8  1  0  0  0  0
 12 13  1  0  0  0  0
  8  7  2  0  0  0  0
 16 17  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 17 18  1  0  0  0  0
  5  3  1  0  0  0  0
 13 14  1  0  0  0  0
  3  2  1  0  0  0  0
 18 19  1  0  0  0  0
  2  1  1  0  0  0  0
 11 12  1  0  0  0  0
  3  4  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 21 53  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  8 34  1  0  0  0  0
  7 33  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  3 27  1  6  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  4 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039813

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5,9,11,17,19H,2,4,6-8,10,12-16H2,1H3,(H,20,21)/b5-3-,11-9-/t17-/m1/s1

> <INCHI_KEY>
LTOHDWWJWIVOOP-JSPULIAQSA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.451

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
35.39046950624268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9Z,12Z,16R)-16-hydroxyoctadeca-9,12-dienoic acid

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
5.035158267333332

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.365538512332495

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9881674942348955

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3267136650368538

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
90.18829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9Z,12Z,16R)-16-hydroxyoctadeca-9,12-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 52  0  0  0  0  0  0  0  0999 V2000
    1.3531   -5.2533   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -3.8686   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -2.8210   -2.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1969   -2.6819   -2.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955   -1.4507   -1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -0.6974   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.5938   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787    1.0405    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    0.3741    2.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    1.1382    2.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    0.6597    3.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028   -0.7702    3.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497   -1.1291    2.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555   -0.2308    3.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882   -0.7817    2.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -1.1956    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612   -0.0616    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344   -0.4903   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -1.3204   -1.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167   -2.0993   -0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -1.1384   -2.9249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -5.2625   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623   -5.9792   -0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -5.5864   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -3.5936   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998   -3.9187   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -3.1705   -3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638   -2.7996   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2583   -1.5727   -1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494   -0.8283   -2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -1.3331    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -0.4488   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    1.2442   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    2.0138    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -0.6720    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    0.3689    2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    2.2112    2.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470    1.3790    4.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1917   -0.9566    4.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -1.4589    3.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087   -2.1716    3.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -1.0838    1.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872    0.7666    2.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508   -0.0950    4.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636   -1.6560    3.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -0.0303    2.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -2.0524    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284   -1.5555    0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    0.3247    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646    0.7651    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411    0.4177   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4502   -1.0513   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -1.6944   -3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 21  1  0
 14 15  1  0
 19 20  2  0
 10 11  2  0
 10  9  1  0
 15 16  1  0
  9  8  1  0
 12 13  1  0
  8  7  2  0
 16 17  1  0
  7  6  1  0
  6  5  1  0
 17 18  1  0
  5  3  1  0
 13 14  1  0
  3  2  1  0
 18 19  1  0
  2  1  1  0
 11 12  1  0
  3  4  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  1  0
  9 35  1  0
  9 36  1  0
  8 34  1  0
  7 33  1  0
  6 31  1  0
  6 32  1  0
  5 29  1  0
  5 30  1  0
  3 27  1  6
  2 25  1  0
  2 26  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 28  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.353  -5.253  -1.640  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.831  -3.869  -1.222  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.593  -2.821  -2.318  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.197  -2.682  -2.590  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.196  -1.451  -1.977  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.475  -0.697  -0.852  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.178   0.594  -0.537  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.579   1.040   0.665  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.434   0.374   2.006  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.480   1.138   2.879  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.441   0.660   3.584  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.003  -0.770   3.727  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.250  -1.129   2.918  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.455  -0.231   3.216  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.788  -0.782   2.695  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.818  -1.196   1.221  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.461  -0.062   0.255  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.534  -0.490  -1.212  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.348  -1.320  -1.628  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.717  -2.099  -0.929  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.023  -1.138  -2.925  0.00  0.00           O+0
HETATM   22  H   UNK     0       0.275  -5.263  -1.828  0.00  0.00           H+0
HETATM   23  H   UNK     0       1.562  -5.979  -0.848  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.865  -5.586  -2.549  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.299  -3.594  -0.305  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.900  -3.919  -0.982  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.061  -3.171  -3.246  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.264  -2.800  -1.726  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.258  -1.573  -1.732  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.149  -0.828  -2.881  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.388  -1.333   0.032  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.458  -0.449  -1.170  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.356   1.244  -1.394  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.069   2.014   0.693  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.140  -0.672   1.902  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.419   0.369   2.489  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.663   2.211   2.937  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.147   1.379   4.154  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.192  -0.957   4.791  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.809  -1.459   3.453  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.509  -2.172   3.141  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.008  -1.084   1.850  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.287   0.767   2.794  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.551  -0.095   4.301  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.064  -1.656   3.299  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.567  -0.030   2.873  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.153  -2.052   1.079  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.828  -1.556   0.989  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.459   0.325   0.469  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.165   0.765   0.412  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.541   0.418  -1.828  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.450  -1.051  -1.424  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.218  -1.694  -3.087  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    3    1   25   26                                             
CONECT    3    5    2    4   27                                             
CONECT    4    3   28                                                       
CONECT    5    6    3   29   30                                             
CONECT    6    7    5   31   32                                             
CONECT    7    8    6   33                                                  
CONECT    8    9    7   34                                                  
CONECT    9   10    8   35   36                                             
CONECT   10   11    9   37                                                  
CONECT   11   10   12   38                                                  
CONECT   12   13   11   39   40                                             
CONECT   13   12   14   41   42                                             
CONECT   14   15   13   43   44                                             
CONECT   15   14   16   45   46                                             
CONECT   16   15   17   47   48                                             
CONECT   17   16   18   49   50                                             
CONECT   18   17   19   51   52                                             
CONECT   19   21   20   18                                                  
CONECT   20   19                                                            
CONECT   21   19   53                                                       
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   21                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

RDKit          3D

53 52  0  0  0  0  0  0  0  0999 V2000
    1.3531   -5.2533   -1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8315   -3.8686   -1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -2.8210   -2.3179 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1969   -2.6819   -2.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955   -1.4507   -1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -0.6974   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782    0.5938   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8648   -5.5864   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -3.5936   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998   -3.9187   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614   -3.1705   -3.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 27  1  6
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  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 28  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₃₂O₃

Average Mass

296.4510 Da

Monoisotopic Mass

296.23514 Da

IUPAC Name

(9Z,12Z,16R)-16-hydroxyoctadeca-9,12-dienoic acid

Traditional Name

(9Z,12Z,16R)-16-hydroxyoctadeca-9,12-dienoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)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])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C18H32O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5,9,11,17,19H,2,4,6-8,10,12-16H2,1H3,(H,20,21)/b5-3-,11-9-/t17-/m1/s1

InChI Key

LTOHDWWJWIVOOP-JSPULIAQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, NULL, 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
Paenibacillus sp. BMK771-AF3	JEOL database	Kurata, I., et al, J. Antibiotics 63, 519 (2010)

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	5.79	ALOGPS
logP	5.04	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.99	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	90.19 m³·mol⁻¹	ChemAxon
Polarizability	35.39 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Kurata, I., et al. (2010). Kurata, I., et al, J. Antibiotics 63, 519 (2010). J. Antibiotics.

Showing NP-Card for (R)-16-hydroxylinoleic acid (NP0039813)

MOL for NP0039813 ((R)-16-hydroxylinoleic acid)

3D MOL for NP0039813 ((R)-16-hydroxylinoleic acid)

3D SDF for NP0039813 ((R)-16-hydroxylinoleic acid)

3D-SDF for NP0039813 ((R)-16-hydroxylinoleic acid)

PDB for NP0039813 ((R)-16-hydroxylinoleic acid)

3D PDB for NP0039813 ((R)-16-hydroxylinoleic acid)

SMILES for NP0039813 ((R)-16-hydroxylinoleic acid)

INCHI for NP0039813 ((R)-16-hydroxylinoleic acid)

Structure for NP0039813 ((R)-16-hydroxylinoleic acid)

3D Structure for NP0039813 ((R)-16-hydroxylinoleic acid)