Hmdb loader

Showing metabocard for Sativic acid (HMDB0302836)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 21:02:56 UTC
Update Date2021-09-23 21:02:56 UTC
HMDB IDHMDB0302836
Secondary Accession NumbersNone
Metabolite Identification
Common NameSativic acid
DescriptionSativic acid, also known as sativate, is a member of the class of compounds known as long-chain fatty acids. Long-chain fatty acids are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Thus, sativic acid is considered to be an octadecanoid lipid molecule. Sativic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Sativic acid can be found in rice, which makes sativic acid a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302836 (Sativic acid)


  Mrv0541 02241223352D          

 24 23  0  0  0  0            999 V2000
    4.3280    0.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    1.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -0.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280    0.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    2.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437    1.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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
 10 21  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  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
M  END
Download

3D MOL for HMDB0302836 (Sativic acid)

HMDB0302836
     RDKit          3D
Sativic acid
 60 59  0  0  0  0  0  0  0  0999 V2000
   -5.3987    2.3886   -2.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1891    2.4843   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650    2.1909    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954    0.8512    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    0.3481   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -1.0454   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486   -1.9894   -0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146   -1.0112    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -0.7728    2.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -2.2876    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -2.2011    2.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -1.9507    3.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401   -1.2829    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    0.0445    2.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -1.6949    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -0.7868    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -1.2547   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491   -0.2645   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503   -0.6578   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604    0.1800   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4793    1.6231   -1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727    2.3576   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    3.1818   -1.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    2.1712    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    2.4700   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6663    1.5479   -3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6411    3.3065   -3.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1431    1.9087   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5575    3.5552   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137    2.3607    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338    3.0252    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861    0.8466    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7727    0.1360    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320    1.0328   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    0.2074   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188   -1.3363   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278   -2.4747    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948   -0.1870    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -1.6333    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543   -3.1421    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -2.5443    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625   -3.2378    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -1.0935    3.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -1.4393    3.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386    0.5485    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525   -2.7432    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -1.6552    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -0.8673    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    0.2812    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2383   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -1.1931   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663   -0.3111    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    0.7226   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -0.6395   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -1.7407   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    0.0845   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090   -0.2646   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4653    2.1190   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174    1.6887   -2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0318    2.2784    0.9212 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  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 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 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
Download

3D SDF for HMDB0302836 (Sativic acid)


  Mrv0541 02241223352D          

 24 23  0  0  0  0            999 V2000
    4.3280    0.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7010    1.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866   -0.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280    0.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    2.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845    1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437    1.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3488   -0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  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
 10 21  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  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
M  END
> <DATABASE_ID>
HMDB0302836

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(O)C(O)CC(O)C(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)

> <INCHI_KEY>
VJOGZGLNDROOFS-UHFFFAOYSA-N

> <FORMULA>
C18H36O6

> <MOLECULAR_WEIGHT>
348.4748

> <EXACT_MASS>
348.251188884

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.342189175745474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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>
sativic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302836 (Sativic acid)

HMDB0302836
     RDKit          3D
Sativic acid
 60 59  0  0  0  0  0  0  0  0999 V2000
   -5.3987    2.3886   -2.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1891    2.4843   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650    2.1909    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954    0.8512    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    0.3481   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -1.0454   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486   -1.9894   -0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146   -1.0112    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549   -0.7728    2.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -2.2876    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7247   -2.2011    2.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -1.9507    3.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401   -1.2829    2.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050    0.0445    2.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3119   -1.6949    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -0.7868    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3653   -1.2547   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491   -0.2645   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503   -0.6578   -1.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604    0.1800   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4793    1.6231   -1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727    2.3576   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    3.1818   -1.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    2.1712    0.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    2.4700   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6663    1.5479   -3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6411    3.3065   -3.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1431    1.9087   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5575    3.5552   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137    2.3607    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338    3.0252    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4861    0.8466    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7727    0.1360    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320    1.0328   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4222    0.2074   -1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188   -1.3363   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278   -2.4747    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948   -0.1870    0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961   -1.6333    2.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543   -3.1421    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -2.5443    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625   -3.2378    2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -1.0935    3.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -1.4393    3.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386    0.5485    1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6525   -2.7432    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -1.6552    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -0.8673    1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    0.2812    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2383   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -1.1931   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663   -0.3111    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    0.7226   -0.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205   -0.6395   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -1.7407   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    0.0845   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090   -0.2646   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4653    2.1190   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9174    1.6887   -2.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0318    2.2784    0.9212 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  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 23  2  0
 22 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 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
Download

PDB for HMDB0302836 (Sativic acid)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       8.079   0.845   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.695   0.077   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.310   0.845   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.078   0.077   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.692   0.845   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.307   0.077   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.077   0.845   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.309   0.077   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.692   0.845   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.692   2.385   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.309   3.154   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.695  -1.461   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.692  -3.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.923  -4.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.308  -3.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.463  -2.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.694  -1.461   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.847   0.077   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.079   0.845   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.078   4.540   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.078   3.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.308   2.231   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.463   0.692   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.384  -0.384   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
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   21                                                  
CONECT   11   10                                                            
CONECT   12    2                                                            
CONECT   13   14                                                            
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   10   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   18   22   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END
Download

3D PDB for HMDB0302836 (Sativic acid)

COMPND    HMDB0302836
HETATM    1  C1  UNL     1      -5.399   2.389  -2.380  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.189   2.484  -1.127  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.465   2.191   0.128  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.895   0.851   0.342  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.882   0.348  -0.617  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.366  -1.045  -0.240  1.00  0.00           C  
HETATM    7  O1  UNL     1      -4.349  -1.989  -0.191  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.415  -1.011   0.920  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.055  -0.773   2.134  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.646  -2.288   1.085  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.725  -2.201   2.253  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.399  -1.951   3.452  1.00  0.00           O  
HETATM   13  C10 UNL     1       0.440  -1.283   2.155  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.105   0.045   2.165  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.312  -1.695   0.996  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.499  -0.787   0.909  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.365  -1.255  -0.268  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.549  -0.265  -0.286  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.450  -0.658  -1.393  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.660   0.180  -1.515  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.479   1.623  -1.799  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.773   2.358  -0.750  1.00  0.00           C  
HETATM   23  O5  UNL     1       4.856   3.182  -1.053  1.00  0.00           O  
HETATM   24  O6  UNL     1       6.090   2.171   0.604  1.00  0.00           O  
HETATM   25  H1  UNL     1      -4.315   2.470  -2.223  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.666   1.548  -3.054  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.641   3.306  -3.016  1.00  0.00           H  
HETATM   28  H4  UNL     1      -7.143   1.909  -1.237  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.558   3.555  -1.034  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.214   2.361   0.969  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.734   3.025   0.286  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.486   0.847   1.402  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.773   0.136   0.439  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.032   1.033  -0.781  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.422   0.207  -1.605  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.719  -1.336  -1.132  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.428  -2.475   0.656  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.695  -0.187   0.759  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.496  -1.633   2.373  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.354  -3.142   1.336  1.00  0.00           H  
HETATM   41  H17 UNL     1      -1.092  -2.544   0.165  1.00  0.00           H  
HETATM   42  H18 UNL     1      -0.263  -3.238   2.440  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.090  -1.093   3.833  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.020  -1.439   3.133  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.439   0.548   1.401  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.652  -2.743   1.075  1.00  0.00           H  
HETATM   47  H23 UNL     1       0.688  -1.655   0.071  1.00  0.00           H  
HETATM   48  H24 UNL     1       3.096  -0.867   1.857  1.00  0.00           H  
HETATM   49  H25 UNL     1       2.276   0.281   0.781  1.00  0.00           H  
HETATM   50  H26 UNL     1       3.794  -2.238  -0.024  1.00  0.00           H  
HETATM   51  H27 UNL     1       2.770  -1.193  -1.176  1.00  0.00           H  
HETATM   52  H28 UNL     1       4.966  -0.311   0.731  1.00  0.00           H  
HETATM   53  H29 UNL     1       4.044   0.723  -0.403  1.00  0.00           H  
HETATM   54  H30 UNL     1       4.821  -0.640  -2.333  1.00  0.00           H  
HETATM   55  H31 UNL     1       5.710  -1.741  -1.253  1.00  0.00           H  
HETATM   56  H32 UNL     1       7.325   0.084  -0.608  1.00  0.00           H  
HETATM   57  H33 UNL     1       7.309  -0.265  -2.344  1.00  0.00           H  
HETATM   58  H34 UNL     1       7.465   2.119  -2.053  1.00  0.00           H  
HETATM   59  H35 UNL     1       5.917   1.689  -2.776  1.00  0.00           H  
HETATM   60  H36 UNL     1       7.032   2.278   0.921  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7    8   36
CONECT    7   37
CONECT    8    9   10   38
CONECT    9   39
CONECT   10   11   40   41
CONECT   11   12   13   42
CONECT   12   43
CONECT   13   14   15   44
CONECT   14   45
CONECT   15   16   46   47
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   52   53
CONECT   19   20   54   55
CONECT   20   21   56   57
CONECT   21   22   58   59
CONECT   22   23   23   24
CONECT   24   60
END
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SMILES for HMDB0302836 (Sativic acid)

CCCCCC(O)C(O)CC(O)C(O)CCCCCCCC(O)=O
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INCHI for HMDB0302836 (Sativic acid)

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)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
SativateGenerator
Chemical FormulaC18H36O6
Average Molecular Weight348.4748
Monoisotopic Molecular Weight348.251188884
IUPAC Name9,10,12,13-tetrahydroxyoctadecanoic acid
Traditional Namesativic acid
CAS Registry NumberNot Available
SMILES
CCCCCC(O)C(O)CC(O)C(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)
InChI KeyVJOGZGLNDROOFS-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Hydroxy fatty acid
  • Secondary alcohol
  • Polyol
  • 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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.45ALOGPS
logP2.15ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)4.62ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.22 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity92.3 m³·mol⁻¹ChemAxon
Polarizability41.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+195.4632859911
AllCCS[M+H-H2O]+192.88932859911
AllCCS[M+Na]+198.51432859911
AllCCS[M+NH4]+197.83432859911
AllCCS[M-H]-187.27932859911
AllCCS[M+Na-2H]-188.38232859911
AllCCS[M+HCOO]-189.75432859911
DeepCCS[M+H]+190.51630932474
DeepCCS[M-H]-188.15830932474
DeepCCS[M-2H]-221.04430932474
DeepCCS[M+Na]+196.60930932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sativic acid 10V, Positive-QTOFsplash10-01qa-0219000000-9006556958d73aec0aaa2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sativic acid 20V, Positive-QTOFsplash10-0204-4922000000-e604fea6cf18903b00f82016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sativic acid 40V, Positive-QTOFsplash10-0a4l-9510000000-73de8f64848e8c0805fb2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sativic acid 10V, Negative-QTOFsplash10-0002-0429000000-06ba702d525dee48512a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sativic acid 20V, Negative-QTOFsplash10-002b-2920000000-20e3bb1bca2dbd9add382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sativic acid 40V, Negative-QTOFsplash10-0adj-9710000000-5620bad5a332f0e2b82b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sativic acid 10V, Positive-QTOFsplash10-001j-0009000000-28cd65f88a605798042e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sativic acid 20V, Positive-QTOFsplash10-001i-8927000000-e270024d6edcbae165b72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sativic acid 40V, Positive-QTOFsplash10-0pc3-9210000000-94265affe0a490e4ac4f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sativic acid 10V, Negative-QTOFsplash10-0002-0009000000-b1597dd03800780299e12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sativic acid 20V, Negative-QTOFsplash10-0002-3953000000-80e573fd67e148f8aa662021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sativic acid 40V, Negative-QTOFsplash10-00fv-5930000000-2ba7be185fc0c509183d2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB006421
KNApSAcK IDNot Available
Chemspider ID83772
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound92800
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available