NP-MRD: Showing NP-Card for Sativic acid (NP0044880)

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Record Information

Version

2.0

Created at

2022-03-10 18:37:07 UTC

Updated at

2022-03-10 22:22:25 UTC

NP-MRD ID

NP0044880

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sativic acid

Description

Sativic acid, also known as sativate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Fatty acid biosynthesis occurs through the acetate pathway and the process is catalyzed by the Fatty Acid Synthase (FAS; PMID: 12689621 ). Structurally, two types of FAS exist, with Type 1, a multifunctional large polypeptide found in animals and fungi and with Type 2, consisting of monofunctional enzymes found in archae and bacteria (PMID: 25360565 ). Sativic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Sativic acid is one of the fatty acids that are known to occur in Cannabis sativa (PMID: 6991645 ). Sativic acid can also be found in rice, which makes sativic acid a potential biomarker for the consumption of this food product.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652307312018372D          

 28 27  0  0  1  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    6.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    6.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    5.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 14 19  1  1  0  0  0
 15 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
 14 25  1  1  0  0  0
 15 26  1  1  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
M  END

     RDKit          3D

 60 59  0  0  0  0  0  0  0  0999 V2000
   -7.7120    1.4639   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4173    0.6539   -1.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0268    0.4150   -2.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0924   -0.3167   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    0.3126    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919   -0.4308    1.0634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2516   -1.7191    1.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709   -0.2895    0.5403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2292   -1.0237   -0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -0.6740    1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.6000    1.2078 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6202   -1.0303    2.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213    0.7416    0.8033 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2156    1.6414    1.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352    1.0148   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    0.5551    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580   -0.8987    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997   -1.2519    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5052   -0.6548   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8727   -1.0923    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731   -0.5723   -0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0174    0.8902   -0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2575    1.5647   -0.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9591    1.5427   -1.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0421    0.9111    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6409    2.0907   -0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9670    2.2345   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9163    1.1641   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9932   -0.3334   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0701   -0.0996   -3.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5437    1.4091   -2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -0.2992   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2964   -1.4139   -1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7906    0.4623    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560    1.3420    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    0.1072    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2974   -2.2630    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189    0.7978    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730   -0.5089   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748    0.0087    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -1.7076    2.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -1.3371    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749   -2.0204    2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6148    1.1307    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0550    2.5593    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    0.6066   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408    2.1594   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    1.1312   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    0.9270    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376   -1.5461    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966   -1.2483   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586   -0.9108    1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496   -2.3562    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799    0.4079   -0.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707   -1.1599   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0451   -0.8008    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9187   -2.2120    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136   -0.9563   -1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9371   -1.0372   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1254    2.5199   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 24  1  0
 22 23  2  0
  6 36  1  1
  7 37  1  0
  5 34  1  0
  5 35  1  0
  4 32  1  0
  4 33  1  0
  3 30  1  0
  3 31  1  0
  2 28  1  0
  2 29  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  8 38  1  6
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  6
 12 43  1  0
 13 44  1  6
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 24 60  1  0
M  END


  Mrv1652307312018372D          

 28 27  0  0  1  0            999 V2000
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    6.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    6.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    5.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 14 19  1  1  0  0  0
 15 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
 14 25  1  1  0  0  0
 15 26  1  1  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0044880

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](O)(CCCCC)[C@]([H])(O)C[C@]([H])(O)[C@@]([H])(O)CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H36O6/c1-2-3-7-10-14(19)16(21)13-17(22)15(20)11-8-5-4-6-9-12-18(23)24/h14-17,19-22H,2-13H2,1H3,(H,23,24)/t14-,15+,16-,17+/m1/s1

> <INCHI_KEY>
VJOGZGLNDROOFS-TWMKSMIVSA-N

> <FORMULA>
C18H36O6

> <MOLECULAR_WEIGHT>
348.48

> <EXACT_MASS>
348.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
41.29455108602335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S,10S,12R,13R)-9,10,12,13-tetrahydroxyoctadecanoic acid

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.1496818336666657

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.55988698197606

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615325350671896

> <JCHEM_PKA_STRONGEST_BASIC>
-3.146108222181182

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
92.30399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,10S,12R,13R)-9,10,12,13-tetrahydroxyoctadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-JUL-20         0                                  
HETATM    1  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      33.151  11.439   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      23.815   9.129   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      29.149   9.129   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      25.148  12.979   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      27.816  12.979   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      41.153  11.439   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      39.819   9.129   0.000  0.00  0.00           O+0
HETATM   25  H   UNK     0      23.815  12.209   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0      29.149  12.209   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      25.148   9.899   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      27.816   9.899   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    7                                                       
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4    9                                                       
CONECT    7    3   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   14                                                       
CONECT   11    8   15                                                       
CONECT   12    9   18                                                       
CONECT   13   16   17                                                       
CONECT   14   10   16   19   25                                             
CONECT   15   11   17   20   26                                             
CONECT   16   13   14   21   27                                             
CONECT   17   13   15   22   28                                             
CONECT   18   12   23   24                                                  
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   18                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

View in JSmol

Synonyms

Value	Source
(9S,10S,12R,13R)-9,10,12,13-Tetrahydroxyoctadecanoate	Generator

Chemical Formula

C₁₈H₃₆O₆

Average Mass

348.4800 Da

Monoisotopic Mass

348.25119 Da

IUPAC Name

(9S,10S,12R,13R)-9,10,12,13-tetrahydroxyoctadecanoic acid

Traditional Name

(9S,10S,12R,13R)-9,10,12,13-tetrahydroxyoctadecanoic acid

CAS Registry Number

541-82-2

SMILES

[H][C@@](O)(CCCCC)[C@]([H])(O)C[C@]([H])(O)[C@@]([H])(O)CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C18H36O6/c1-2-3-7-10-14(19)16(21)13-17(22)15(20)11-8-5-4-6-9-12-18(23)24/h14-17,19-22H,2-13H2,1H3,(H,23,24)/t14-,15+,16-,17+/m1/s1

InChI Key

VJOGZGLNDROOFS-TWMKSMIVSA-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
Cannabis sativa	NULL	Not Available
Oryza sativa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

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	2.45	ALOGPS
logP	2.15	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	92.3 m³·mol⁻¹	ChemAxon
Polarizability	41.29 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sativic acid (NP0044880)

MOL for NP0044880 (Sativic acid)

3D MOL for NP0044880 (Sativic acid)

3D SDF for NP0044880 (Sativic acid)

3D-SDF for NP0044880 (Sativic acid)

PDB for NP0044880 (Sativic acid)

3D PDB for NP0044880 (Sativic acid)

SMILES for NP0044880 (Sativic acid)

INCHI for NP0044880 (Sativic acid)

Structure for NP0044880 (Sativic acid)

3D Structure for NP0044880 (Sativic acid)