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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:40:43 UTC

Update Date

2022-03-07 02:52:48 UTC

HMDB ID

HMDB0031058

Secondary Accession Numbers

HMDB31058

Metabolite Identification

Common Name

Sciadonic acid

Description

Sciadonic acid, also known as sciadonate, 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. Based on a literature review a significant number of articles have been published on Sciadonic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031058
     RDKit          3D
Sciadonic acid
 56 55  0  0  0  0  0  0  0  0999 V2000
    7.9004    0.8067   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667    1.1307   -1.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322    1.1655   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995   -0.1700    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996   -0.2883    1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391   -0.2183    1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -0.1514    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095   -0.0748   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -0.0831    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -1.0732    1.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -1.1532    3.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -1.1978    3.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075   -0.0596    2.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    0.2129    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242   -0.9871    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160   -0.9888   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527    0.1696   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766    0.3928   -2.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7027    1.5692   -2.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1422    1.4003   -2.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8977    0.7106   -3.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7328    2.0202   -1.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1472    1.2427   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0614   -0.2895   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    1.1971   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1151    0.3125   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3761    2.0858   -2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591    1.8487    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    1.5824   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -0.9055   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -0.5287    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181   -1.3059    1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    0.4733    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   -0.2216    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -0.1844   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    0.8904   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904   -0.9440   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883    0.6819    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -1.8199    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668   -0.3011    3.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -2.0570    3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119   -2.1771    2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -1.3879    4.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974   -0.2646    2.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    0.9084    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569    0.5070    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    1.1179    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -1.9547    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -1.9250   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566   -0.0880   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8718    1.0935   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909   -0.5107   -2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    0.6577   -2.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916    1.6454   -3.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864    2.4976   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6653    1.8599   -1.1881 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 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
 22 56  1  0
M  END


  Mrv0541 05061305412D          

 22 21  0  0  0  0            999 V2000
   -7.3362    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031058

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C\C\C=C\CCCC\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,15-16H,2-5,8,11-14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,16-15-

> <INCHI_KEY>
PRHHYVQTPBEDFE-VOXUQRCTSA-N

> <FORMULA>
C20H34O2

> <MOLECULAR_WEIGHT>
306.4828

> <EXACT_MASS>
306.255880332

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.21433275245951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,11E,14E)-icosa-5,11,14-trienoic acid

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
6.9490924676666666

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885676019177561

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
98.83739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,11E,14E)-icosa-5,11,14-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031058
     RDKit          3D
Sciadonic acid
 56 55  0  0  0  0  0  0  0  0999 V2000
    7.9004    0.8067   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667    1.1307   -1.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322    1.1655   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995   -0.1700    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996   -0.2883    1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391   -0.2183    1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -0.1514    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095   -0.0748   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -0.0831    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -1.0732    1.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -1.1532    3.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -1.1978    3.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075   -0.0596    2.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    0.2129    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242   -0.9871    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160   -0.9888   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527    0.1696   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766    0.3928   -2.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7027    1.5692   -2.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1422    1.4003   -2.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8977    0.7106   -3.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7328    2.0202   -1.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1472    1.2427   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0614   -0.2895   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    1.1971   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1151    0.3125   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3761    2.0858   -2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591    1.8487    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    1.5824   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -0.9055   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -0.5287    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181   -1.3059    1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    0.4733    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   -0.2216    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -0.1844   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    0.8904   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904   -0.9440   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883    0.6819    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -1.8199    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668   -0.3011    3.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -2.0570    3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119   -2.1771    2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -1.3879    4.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974   -0.2646    2.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    0.9084    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569    0.5070    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    1.1179    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -1.9547    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -1.9250   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566   -0.0880   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8718    1.0935   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909   -0.5107   -2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    0.6577   -2.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916    1.6454   -3.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864    2.4976   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6653    1.8599   -1.1881 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 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
 22 56  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -13.694   9.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.361   8.264   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.361   6.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.027   5.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.027   4.414   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.693   3.644   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.693   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.359   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.026   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.692   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.358   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.358   3.644   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.025   4.414   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.691   3.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.977  -0.206   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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   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   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0031058
HETATM    1  C1  UNL     1       7.900   0.807  -1.491  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.467   1.131  -1.871  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.632   1.165  -0.584  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.700  -0.170   0.086  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.900  -0.288   1.341  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.439  -0.218   1.205  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.820  -0.151   0.056  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.309  -0.075  -0.027  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.747  -0.083   1.324  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.094  -1.073   1.673  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.701  -1.153   3.008  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.156  -1.198   3.048  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.907  -0.060   2.490  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.790   0.213   1.014  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.224  -0.987   0.262  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.216  -0.989  -0.576  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.053   0.170  -0.909  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.877   0.393  -2.427  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.703   1.569  -2.855  1.00  0.00           C  
HETATM   20  C20 UNL     1      -7.142   1.400  -2.596  1.00  0.00           C  
HETATM   21  O1  UNL     1      -7.898   0.711  -3.327  1.00  0.00           O  
HETATM   22  O2  UNL     1      -7.733   2.020  -1.495  1.00  0.00           O  
HETATM   23  H1  UNL     1       8.147   1.243  -0.489  1.00  0.00           H  
HETATM   24  H2  UNL     1       8.061  -0.289  -1.428  1.00  0.00           H  
HETATM   25  H3  UNL     1       8.547   1.197  -2.287  1.00  0.00           H  
HETATM   26  H4  UNL     1       6.115   0.313  -2.537  1.00  0.00           H  
HETATM   27  H5  UNL     1       6.376   2.086  -2.417  1.00  0.00           H  
HETATM   28  H6  UNL     1       6.259   1.849   0.087  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.649   1.582  -0.731  1.00  0.00           H  
HETATM   30  H8  UNL     1       5.256  -0.906  -0.654  1.00  0.00           H  
HETATM   31  H9  UNL     1       6.745  -0.529   0.204  1.00  0.00           H  
HETATM   32  H10 UNL     1       5.118  -1.306   1.802  1.00  0.00           H  
HETATM   33  H11 UNL     1       5.270   0.473   2.105  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.792  -0.222   2.114  1.00  0.00           H  
HETATM   35  H13 UNL     1       3.367  -0.184  -0.869  1.00  0.00           H  
HETATM   36  H14 UNL     1       1.116   0.890  -0.576  1.00  0.00           H  
HETATM   37  H15 UNL     1       0.990  -0.944  -0.643  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.988   0.682   2.033  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.299  -1.820   0.894  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.267  -0.301   3.628  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.228  -2.057   3.499  1.00  0.00           H  
HETATM   42  H20 UNL     1      -2.512  -2.177   2.559  1.00  0.00           H  
HETATM   43  H21 UNL     1      -2.461  -1.388   4.130  1.00  0.00           H  
HETATM   44  H22 UNL     1      -3.997  -0.265   2.681  1.00  0.00           H  
HETATM   45  H23 UNL     1      -2.637   0.908   3.031  1.00  0.00           H  
HETATM   46  H24 UNL     1      -1.757   0.507   0.788  1.00  0.00           H  
HETATM   47  H25 UNL     1      -3.408   1.118   0.747  1.00  0.00           H  
HETATM   48  H26 UNL     1      -2.676  -1.955   0.414  1.00  0.00           H  
HETATM   49  H27 UNL     1      -4.505  -1.925  -1.121  1.00  0.00           H  
HETATM   50  H28 UNL     1      -6.157  -0.088  -0.748  1.00  0.00           H  
HETATM   51  H29 UNL     1      -4.872   1.094  -0.380  1.00  0.00           H  
HETATM   52  H30 UNL     1      -5.091  -0.511  -2.996  1.00  0.00           H  
HETATM   53  H31 UNL     1      -3.809   0.658  -2.572  1.00  0.00           H  
HETATM   54  H32 UNL     1      -5.592   1.645  -3.975  1.00  0.00           H  
HETATM   55  H33 UNL     1      -5.286   2.498  -2.454  1.00  0.00           H  
HETATM   56  H34 UNL     1      -8.665   1.860  -1.188  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7    7   34
CONECT    7    8   35
CONECT    8    9   36   37
CONECT    9   10   10   38
CONECT   10   11   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   16   48
CONECT   16   17   49
CONECT   17   18   50   51
CONECT   18   19   52   53
CONECT   19   20   54   55
CONECT   20   21   21   22
CONECT   22   56
END

HMDB0031058
     RDKit          3D
Sciadonic acid
 56 55  0  0  0  0  0  0  0  0999 V2000
    7.9004    0.8067   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667    1.1307   -1.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322    1.1655   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995   -0.1700    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996   -0.2883    1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391   -0.2183    1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -0.1514    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095   -0.0748   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -0.0831    1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0942   -1.0732    1.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -1.1532    3.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1562   -1.1978    3.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075   -0.0596    2.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901    0.2129    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242   -0.9871    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160   -0.9888   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527    0.1696   -0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766    0.3928   -2.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7027    1.5692   -2.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1422    1.4003   -2.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8977    0.7106   -3.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7328    2.0202   -1.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1472    1.2427   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0614   -0.2895   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    1.1971   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1151    0.3125   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3761    2.0858   -2.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591    1.8487    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    1.5824   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -0.9055   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -0.5287    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181   -1.3059    1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    0.4733    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   -0.2216    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673   -0.1844   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    0.8904   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904   -0.9440   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883    0.6819    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -1.8199    0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2668   -0.3011    3.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -2.0570    3.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119   -2.1771    2.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -1.3879    4.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974   -0.2646    2.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370    0.9084    3.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569    0.5070    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    1.1179    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -1.9547    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -1.9250   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1566   -0.0880   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8718    1.0935   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909   -0.5107   -2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094    0.6577   -2.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5916    1.6454   -3.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864    2.4976   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6653    1.8599   -1.1881 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 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
 22 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sciadonate	Generator
Podocarpic acid (obsol.)	HMDB
(5Z,11E,14E)-Icosa-5,11,14-trienoate	Generator

Chemical Formula

C₂₀H₃₄O₂

Average Molecular Weight

306.4828

Monoisotopic Molecular Weight

306.255880332

IUPAC Name

(5Z,11E,14E)-icosa-5,11,14-trienoic acid

Traditional Name

(5Z,11E,14E)-icosa-5,11,14-trienoic acid

CAS Registry Number

7019-85-4

SMILES

CCCCC\C=C\C\C=C\CCCC\C=C/CCCC(O)=O

InChI Identifier

InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,15-16H,2-5,8,11-14,17-19H2,1H3,(H,21,22)/b7-6+,10-9+,16-15-

InChI Key

PRHHYVQTPBEDFE-VOXUQRCTSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0031058)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031058)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031058)

Source

Endogenous

Endogenous (HMDB: HMDB0031058)

Animal

Animal (HMDB: HMDB0031058)

Exogenous

Food

Food (HMDB: HMDB0031058)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0031058)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031058)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031058)

Lipid metabolism pathway (HMDB: HMDB0031058)

Cellular process

Cell signaling (HMDB: HMDB0031058)

Biochemical process

Lipid transport (HMDB: HMDB0031058)

Role

Biological role

Energy source (HMDB: HMDB0031058)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031058)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0024 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.6e-05 g/L	ALOGPS
logP	7.26	ALOGPS
logP	6.95	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.89	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	98.84 m³·mol⁻¹	ChemAxon
Polarizability	38.21 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	185.603	31661259
DarkChem	[M-H]-	185.602	31661259
DeepCCS	[M+H]+	183.21	30932474
DeepCCS	[M-H]-	180.852	30932474
DeepCCS	[M-2H]-	213.737	30932474
DeepCCS	[M+Na]+	189.303	30932474
AllCCS	[M+H]+	184.6	32859911
AllCCS	[M+H-H2O]+	181.7	32859911
AllCCS	[M+NH4]+	187.3	32859911
AllCCS	[M+Na]+	188.0	32859911
AllCCS	[M-H]-	185.1	32859911
AllCCS	[M+Na-2H]-	187.0	32859911
AllCCS	[M+HCOO]-	189.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.0 minutes	32390414
Predicted by Siyang on May 30, 2022	26.2556 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.69 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	37.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3281.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	663.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	270.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	457.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	715.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1208.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	737.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	101.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2468.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	791.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1964.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	912.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	551.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	571.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	659.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sciadonic acid	CCCCC\C=C\C\C=C\CCCC\C=C/CCCC(O)=O	3395.0	Standard polar	33892256
Sciadonic acid	CCCCC\C=C\C\C=C\CCCC\C=C/CCCC(O)=O	2215.6	Standard non polar	33892256
Sciadonic acid	CCCCC\C=C\C\C=C\CCCC\C=C/CCCC(O)=O	2340.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sciadonic acid,1TMS,isomer #1	CCCCC/C=C/C/C=C/CCCC/C=C\CCCC(=O)O[Si](C)(C)C	2385.1	Semi standard non polar	33892256
Sciadonic acid,1TBDMS,isomer #1	CCCCC/C=C/C/C=C/CCCC/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	2627.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Sciadonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-9770000000-925f8252dcd0305c298e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sciadonic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9652000000-fb3b4f450b71ec3a7ec4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sciadonic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sciadonic acid 10V, Positive-QTOF	splash10-0a4r-1196000000-31e8612783002d5794b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sciadonic acid 20V, Positive-QTOF	splash10-08nj-5691000000-b0c6aed48d252429fb14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sciadonic acid 40V, Positive-QTOF	splash10-0005-8960000000-4fcfe71d9383721bed67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sciadonic acid 10V, Negative-QTOF	splash10-0a4i-0029000000-a60be344dce66238341d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sciadonic acid 20V, Negative-QTOF	splash10-0a4i-2079000000-684f9b6dcfc573bec956	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sciadonic acid 40V, Negative-QTOF	splash10-0a4i-9230000000-78ddcfde5ef3b236a9f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sciadonic acid 10V, Positive-QTOF	splash10-0a4r-4596000000-91d501e424cdf9333f81	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sciadonic acid 20V, Positive-QTOF	splash10-053r-7920000000-bd09c5f4815e3ee95e94	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sciadonic acid 40V, Positive-QTOF	splash10-0apm-9200000000-01b0e69b7285db71873a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sciadonic acid 10V, Negative-QTOF	splash10-0a4i-0019000000-22be6eda7da2c017414e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sciadonic acid 20V, Negative-QTOF	splash10-0a4i-2069000000-1e0591aa15364707a62b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sciadonic acid 40V, Negative-QTOF	splash10-0006-9110000000-aa77b4c61955c596ab1f	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003059

KNApSAcK ID

C00053775

Chemspider ID

30776878

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751125

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1824471

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Sciadonic acid (HMDB0031058)

MOL for HMDB0031058 (Sciadonic acid)

3D MOL for HMDB0031058 (Sciadonic acid)

3D SDF for HMDB0031058 (Sciadonic acid)

3D-SDF for HMDB0031058 (Sciadonic acid)

PDB for HMDB0031058 (Sciadonic acid)

3D PDB for HMDB0031058 (Sciadonic acid)

SMILES for HMDB0031058 (Sciadonic acid)

INCHI for HMDB0031058 (Sciadonic acid)

Structure for HMDB0031058 (Sciadonic acid)

3D Structure for HMDB0031058 (Sciadonic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra