NP-MRD: Showing NP-Card for 12-hydroxydodecanoic acid methyl ester (NP0008048)

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Record Information

Version

1.0

Created at

2020-12-09 05:40:29 UTC

Updated at

2021-07-15 16:59:17 UTC

NP-MRD ID

NP0008048

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-hydroxydodecanoic acid methyl ester

Provided By

NPAtlas

Description

Methyl 12-hydroxydodecanoate belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. 12-hydroxydodecanoic acid methyl ester is found in Antrodia and Taiwanofungus camphoratus. It was first documented in 2008 (PMID: 18855215). Based on a literature review very few articles have been published on Methyl 12-hydroxydodecanoate (PMID: 34380192) (PMID: 34380191) (PMID: 34380190) (PMID: 34380189).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106063D          

 42 41  0  0  0  0            999 V2000
    7.1770   -0.4582   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938   -0.1297   -1.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -1.0375   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -2.1938   -1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -0.6115   -1.2729 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8415   -1.1555    0.0237 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3802   -0.7753    0.2373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1865    0.6964    0.2759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3261    0.9875    0.4578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8407    0.4152    1.7032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1929    0.6548    2.1941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3612    0.2972    1.3617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5088    1.1263    0.1394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7719    0.6822   -0.6258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6665   -0.7447   -1.0248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8603   -1.0401   -1.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335   -1.5593   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6584    0.1053   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6804   -0.1921   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -0.9837   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    0.4936   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.8310    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -2.2607   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -1.2789   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -1.2360    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    1.1576    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    1.1458   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    2.0618    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    0.4065   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -0.7289    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    0.7190    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    1.7668    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    0.0947    3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -0.7953    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118    0.2734    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6606    1.1787   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    2.1920    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501    1.3826   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027    0.8655    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -0.9736   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -1.3732   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5853   -0.8932   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  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
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END

     RDKit          3D

 42 41  0  0  0  0  0  0  0  0999 V2000
    7.1770   -0.4582   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938   -0.1297   -1.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -1.0375   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -2.1938   -1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -0.6115   -1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -1.1555    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -0.7753    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    0.6964    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261    0.9875    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    0.4152    1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    0.6548    2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    0.2972    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    1.1263    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719    0.6822   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665   -0.7447   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603   -1.0401   -1.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335   -1.5593   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6584    0.1053   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6804   -0.1921   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -0.9837   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    0.4936   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.8310    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -2.2607   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -1.2789   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -1.2360    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    1.1576    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    1.1458   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    2.0618    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    0.4065   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -0.7289    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    0.7190    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    1.7668    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    0.0947    3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -0.7953    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118    0.2734    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6606    1.1787   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    2.1920    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501    1.3826   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027    0.8655    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -0.9736   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -1.3732   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5853   -0.8932   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
M  END


  Mrv1652306242106063D          

 42 41  0  0  0  0            999 V2000
    7.1770   -0.4582   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938   -0.1297   -1.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -1.0375   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -2.1938   -1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -0.6115   -1.2729 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8415   -1.1555    0.0237 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3802   -0.7753    0.2373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1865    0.6964    0.2759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3261    0.9875    0.4578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8407    0.4152    1.7032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1929    0.6548    2.1941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3612    0.2972    1.3617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5088    1.1263    0.1394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7719    0.6822   -0.6258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6665   -0.7447   -1.0248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8603   -1.0401   -1.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335   -1.5593   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6584    0.1053   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6804   -0.1921   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -0.9837   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    0.4936   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.8310    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -2.2607   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -1.2789   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -1.2360    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    1.1576    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    1.1458   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    2.0618    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    0.4065   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -0.7289    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    0.7190    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    1.7668    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    0.0947    3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -0.7953    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118    0.2734    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6606    1.1787   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    2.1920    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501    1.3826   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027    0.8655    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -0.9736   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -1.3732   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5853   -0.8932   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  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
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008048

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h14H,2-12H2,1H3

> <INCHI_KEY>
WVYBBOXJKXXXOY-UHFFFAOYSA-N

> <FORMULA>
C13H26O3

> <MOLECULAR_WEIGHT>
230.348

> <EXACT_MASS>
230.188194697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.1227877036135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 12-hydroxydodecanoate

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.187523557

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922553726388919

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
65.37740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 12-hydroxydodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 41  0  0  0  0  0  0  0  0999 V2000
    7.1770   -0.4582   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938   -0.1297   -1.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -1.0375   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -2.1938   -1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -0.6115   -1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -1.1555    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -0.7753    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    0.6964    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261    0.9875    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    0.4152    1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    0.6548    2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    0.2972    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    1.1263    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719    0.6822   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665   -0.7447   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603   -1.0401   -1.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335   -1.5593   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6584    0.1053   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6804   -0.1921   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -0.9837   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    0.4936   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.8310    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -2.2607   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -1.2789   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -1.2360    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    1.1576    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    1.1458   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    2.0618    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    0.4065   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -0.7289    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    0.7190    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    1.7668    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    0.0947    3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -0.7953    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118    0.2734    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6606    1.1787   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    2.1920    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501    1.3826   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027    0.8655    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -0.9736   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -1.3732   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5853   -0.8932   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       7.177  -0.458  -1.155  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.794  -0.130  -1.080  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.797  -1.038  -1.377  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.123  -2.194  -1.724  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.384  -0.612  -1.273  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.841  -1.155   0.024  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.380  -0.775   0.237  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.187   0.696   0.276  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.326   0.988   0.458  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.841   0.415   1.703  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.193   0.655   2.194  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.361   0.297   1.362  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.509   1.126   0.139  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.772   0.682  -0.626  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.667  -0.745  -1.025  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.860  -1.040  -1.738  0.00  0.00           O+0
HETATM   17  H   UNK     0       7.234  -1.559  -1.291  0.00  0.00           H+0
HETATM   18  H   UNK     0       7.658   0.105  -1.956  0.00  0.00           H+0
HETATM   19  H   UNK     0       7.680  -0.192  -0.201  0.00  0.00           H+0
HETATM   20  H   UNK     0       2.769  -0.984  -2.124  0.00  0.00           H+0
HETATM   21  H   UNK     0       3.329   0.494  -1.326  0.00  0.00           H+0
HETATM   22  H   UNK     0       3.427  -0.831   0.884  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.870  -2.261  -0.022  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.744  -1.279  -0.489  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.147  -1.236   1.247  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.734   1.158   1.112  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.432   1.146  -0.702  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.513   2.062   0.315  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.710   0.407  -0.465  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.684  -0.729   1.605  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.129   0.719   2.551  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.355   1.767   2.469  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.364   0.095   3.191  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.191  -0.795   1.066  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.312   0.273   1.958  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.661   1.179  -0.527  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.790   2.192   0.432  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.850   1.383  -1.480  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.603   0.866   0.103  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.765  -0.974  -1.587  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.667  -1.373  -0.094  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.585  -0.893  -1.065  0.00  0.00           H+0
CONECT    1    2   17   18   19                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   20   21                                             
CONECT    6    5    7   22   23                                             
CONECT    7    6    8   24   25                                             
CONECT    8    7    9   26   27                                             
CONECT    9    8   10   28   29                                             
CONECT   10    9   11   30   31                                             
CONECT   11   10   12   32   33                                             
CONECT   12   11   13   34   35                                             
CONECT   13   12   14   36   37                                             
CONECT   14   13   15   38   39                                             
CONECT   15   14   16   40   41                                             
CONECT   16   15   42                                                       
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    5                                                            
CONECT   21    5                                                            
CONECT   22    6                                                            
CONECT   23    6                                                            
CONECT   24    7                                                            
CONECT   25    7                                                            
CONECT   26    8                                                            
CONECT   27    8                                                            
CONECT   28    9                                                            
CONECT   29    9                                                            
CONECT   30   10                                                            
CONECT   31   10                                                            
CONECT   32   11                                                            
CONECT   33   11                                                            
CONECT   34   12                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

RDKit          3D

42 41  0  0  0  0  0  0  0  0999 V2000
    7.1770   -0.4582   -1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938   -0.1297   -1.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -1.0375   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -2.1938   -1.7237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -0.6115   -1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -1.1555    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -0.7753    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1865    0.6964    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261    0.9875    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    0.4152    1.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    0.6548    2.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    0.2972    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    1.1263    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7719    0.6822   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665   -0.7447   -1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603   -1.0401   -1.7378 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335   -1.5593   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6584    0.1053   -1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6804   -0.1921   -0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -0.9837   -2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295    0.4936   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.8310    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -2.2607   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -1.2789   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -1.2360    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    1.1576    1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    1.1458   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    2.0618    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    0.4065   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -0.7289    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    0.7190    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    1.7668    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    0.0947    3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906   -0.7953    1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118    0.2734    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6606    1.1787   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902    2.1920    0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8501    1.3826   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027    0.8655    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7651   -0.9736   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -1.3732   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5853   -0.8932   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 12-hydroxydodecanoic acid	Generator

Chemical Formula

C₁₃H₂₆O₃

Average Mass

230.3480 Da

Monoisotopic Mass

230.18819 Da

IUPAC Name

methyl 12-hydroxydodecanoate

Traditional Name

methyl 12-hydroxydodecanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCCCCCCCCCCO

InChI Identifier

InChI=1S/C13H26O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h14H,2-12H2,1H3

InChI Key

WVYBBOXJKXXXOY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Antrodia	NPAtlas	18855215
Taiwanofungus camphoratus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Fatty acid methyl ester
Fatty acid ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	3.98	ALOGPS
logP	3.19	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	65.38 m³·mol⁻¹	ChemAxon
Polarizability	28.12 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

NPAtlas ID

NPA010466

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

455714

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

522424

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shao YY, Chen CC, Wang HY, Chiu HL, Hseu TH, Kuo YH: Chemical constituents of Antrodia camphorata submerged whole broth. Nat Prod Res. 2008;22(13):1151-7. doi: 10.1080/14786410601132410. [PubMed:18855215 ]
Kim S, Park KY, Chung J, Kim YB, Lee JW, Huh SK: Comparative Analysis of Feasibility of the Retrograde Suction Decompression Technique for Microsurgical Treatment of Large and Giant Internal Carotid Artery Aneurysms. J Korean Neurosurg Soc. 2021 Aug 12. pii: jkns.2021.0066. doi: 10.3340/jkns.2021.0066. [PubMed:34380192 ]
Bahloul M, Kharrat S, Chtara K, Hafdhi M, Turki O, Baccouche N, Ammar R, Kallel N, Hsairi M, Chakroun-Walha O, Hamida CB, Chelly H, Mahfoudh KB, Karoui A, Karray H, Rekik N, Bouaziz M: Clinical characteristics and outcomes of critically ill COVID-19 patients in Sfax, Tunisia. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00129. doi: 10.4266/acc.2021.00129. [PubMed:34380191 ]
Yi J, Kim KH: Identification and infection control of carbapenem-resistant Enterobacterales in intensive care units. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00409. doi: 10.4266/acc.2021.00409. [PubMed:34380190 ]
Lee Y, Kim SH, Hwang HY, Sohn SH, Choi JW, Kim KH: Perfusion parameters during cardiopulmonary bypass as a predictor of acute kidney injury after aortic valve replacement. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00094. doi: 10.4266/acc.2021.00094. [PubMed:34380189 ]

Showing NP-Card for 12-hydroxydodecanoic acid methyl ester (NP0008048)

MOL for NP0008048 (12-hydroxydodecanoic acid methyl ester)

3D MOL for NP0008048 (12-hydroxydodecanoic acid methyl ester)

3D SDF for NP0008048 (12-hydroxydodecanoic acid methyl ester)

3D-SDF for NP0008048 (12-hydroxydodecanoic acid methyl ester)

PDB for NP0008048 (12-hydroxydodecanoic acid methyl ester)

3D PDB for NP0008048 (12-hydroxydodecanoic acid methyl ester)

SMILES for NP0008048 (12-hydroxydodecanoic acid methyl ester)

INCHI for NP0008048 (12-hydroxydodecanoic acid methyl ester)

Structure for NP0008048 (12-hydroxydodecanoic acid methyl ester)

3D Structure for NP0008048 (12-hydroxydodecanoic acid methyl ester)