NP-MRD: Showing NP-Card for (15r,16e)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid (NP0142933)

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Record Information

Version

2.0

Created at

2022-09-01 21:35:13 UTC

Updated at

2022-09-01 21:35:14 UTC

NP-MRD ID

NP0142933

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(15r,16e)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid

Description

(15R,16E)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. (15r,16e)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid is found in Sinularia numerosa. Based on a literature review very few articles have been published on (15R,16E)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012223352D          

 27 26  0  0  1  0            999 V2000
   -6.0987   10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842   10.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    9.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    5.1414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8118    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 65 64  0  0  0  0  0  0  0  0999 V2000
   11.2489    0.0184    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7869    0.2731   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8687   -0.0120    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4372    0.2168    0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.6539    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8197    1.8459   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    0.9066   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    1.1848   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047    0.2434   -0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.4194   -0.8657 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1761    1.0489   -2.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    1.2745    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    1.3444   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023    0.9638    0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711    0.3662    1.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290   -0.9670    1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780   -1.7974    0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348   -1.7032   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038   -1.8253   -1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5682   -1.9960   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8849   -2.1116   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8019   -1.0166   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9773   -1.1159    0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9222   -0.0555    1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4810    1.3221    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3809    1.6527    0.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3472    2.3897    1.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5579    0.9022    0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2421   -0.9209    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8145   -0.0589   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5844   -0.4328   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7918    1.3364   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1047    0.7377    1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128   -1.0319    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581   -0.4861   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    0.0146    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9075    1.8714   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5672    2.3622    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    2.8375   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1566   -0.1091    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    2.1734   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   -0.7430   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -0.5711   -1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    0.4417   -2.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7668    2.3118    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    0.8236    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    1.7789   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441    1.1361   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903    0.3376    2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685    1.0989    2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9759   -1.3173    2.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   -2.7840    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -0.9210   -1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180   -2.6714   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -1.7650   -2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393   -2.0503    0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3488   -3.0988   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7928   -2.1097   -2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8031   -1.1080   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3627   -0.0358   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9534   -0.9488    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3236   -2.1257    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0618   -0.2114    2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9211   -0.1935    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1059    2.5568    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 27  1  0
 25 26  2  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  6
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 27 65  1  0
M  END


  Mrv1652309012223352D          

 27 26  0  0  1  0            999 V2000
   -6.0987   10.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842   10.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    9.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697    8.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    7.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9552    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    6.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    5.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    5.1414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8118    5.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0142933

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC=C\C=C\[C@H](O)CC=CCC=CCC=CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O3/c1-2-3-4-5-11-14-17-20-23(25)21-18-15-12-9-7-6-8-10-13-16-19-22-24(26)27/h7-11,14-15,17-18,20,23,25H,2-6,12-13,16,19,21-22H2,1H3,(H,26,27)/b9-7?,10-8?,14-11?,18-15?,20-17+/t23-/m0/s1

> <INCHI_KEY>
WCPFNHAOKQUJEV-RQYKYVPASA-N

> <FORMULA>
C24H38O3

> <MOLECULAR_WEIGHT>
374.565

> <EXACT_MASS>
374.282095084

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.39784654168805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(15R,16E)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
6.772712747333333

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.720819974461914

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.922492891059652

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6087134709842745

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
120.9901

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15R,16E)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.384  19.607   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.050  18.837   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.050  17.297   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.717  16.527   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.717  14.987   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.383  14.217   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.383  12.677   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.049  11.907   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.049  10.367   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.716   9.597   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.382  10.367   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.716   8.057   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.382   7.287   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.382   5.747   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.048   4.977   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.715   5.747   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.619   4.977   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.953   5.747   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.286   4.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.288   3.437   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.955   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

View in JSmol

Synonyms

Value	Source
(15R,16E)-15-Hydroxytetracosa-6,9,12,16,18-pentaenoate	Generator

Chemical Formula

C₂₄H₃₈O₃

Average Mass

374.5650 Da

Monoisotopic Mass

374.28210 Da

IUPAC Name

(15R,16E)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid

Traditional Name

(15R,16E)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC=C\C=C\[C@H](O)CC=CCC=CCC=CCCCCC(O)=O

InChI Identifier

InChI=1S/C24H38O3/c1-2-3-4-5-11-14-17-20-23(25)21-18-15-12-9-7-6-8-10-13-16-19-22-24(26)27/h7-11,14-15,17-18,20,23,25H,2-6,12-13,16,19,21-22H2,1H3,(H,26,27)/b9-7?,10-8?,14-11?,18-15?,20-17+/t23-/m0/s1

InChI Key

WCPFNHAOKQUJEV-RQYKYVPASA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Sinularia numerosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	6.81	ALOGPS
logP	6.77	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.92	ChemAxon
pKa (Strongest Basic)	-1.6	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	17	ChemAxon
Refractivity	120.99 m³·mol⁻¹	ChemAxon
Polarizability	46.4 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162869962

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (15r,16e)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid (NP0142933)

MOL for NP0142933 ((15r,16e)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid)

3D MOL for NP0142933 ((15r,16e)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid)

3D SDF for NP0142933 ((15r,16e)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid)

3D-SDF for NP0142933 ((15r,16e)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid)

PDB for NP0142933 ((15r,16e)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid)

3D PDB for NP0142933 ((15r,16e)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid)

SMILES for NP0142933 ((15r,16e)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid)

INCHI for NP0142933 ((15r,16e)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid)

Structure for NP0142933 ((15r,16e)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid)

3D Structure for NP0142933 ((15r,16e)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid)