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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-26 21:18:49 UTC

Update Date

2021-08-26 21:18:49 UTC

HMDB ID

HMDB0242112

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol

Description

(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol, also known as sphingadienine, belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Based on a literature review very few articles have been published on (4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol.

Structure

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

HMDB0242112
     RDKit          3D
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol
 56 55  0  0  0  0  0  0  0  0999 V2000
   -6.9118    1.0617    2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7459    0.2611    2.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066    0.4842    1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    0.0839    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392   -0.8479   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -1.5897    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -1.3228   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -1.7740   -1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -1.6953   -2.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.4282   -2.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    0.4012   -1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232    1.6497   -2.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    2.3979   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    1.7454   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    0.6176   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.0473   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    0.1145   -0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094    0.7188    1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    0.6904    2.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    0.0502    1.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6509   -1.2461    2.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4786    0.4263    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6280    1.3445    3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5925    1.9877    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4864    0.6229    3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770   -0.8118    2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    0.0582    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626    1.6187    1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5300    0.5936   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -1.0794   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -2.7147    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -1.3848    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738   -1.8793    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -0.2580   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -1.1619   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451   -2.8276   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   -2.2576   -3.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601   -2.3582   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391   -0.6204   -3.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.1973   -3.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    0.8988   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -0.1419   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    2.3075   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    1.3598   -3.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    2.4725   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    3.4541   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    2.2561    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232    0.0874   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -1.0426    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242    0.7435   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    1.7732    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    0.8204    3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -0.1211    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384    0.1051    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940    0.6487    2.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3463   -1.6718    2.8094 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
M  END


  Mrv1652308262123282D          

 25 24  0  0  0  0            999 V2000
    0.8546    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    3.7934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    2.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.3184    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
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  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  2  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22  4  1  0  0  0  0
 23  5  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242112

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCC)=C(/[H])CCCCCCCC\C([H])=C(/[H])C(O)C(N)CO

> <INCHI_IDENTIFIER>
InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h4-5,14-15,17-18,20-21H,2-3,6-13,16,19H2,1H3/b5-4-,15-14+

> <INCHI_KEY>
KWDXKYNWAKMLKK-YQMRQDNGSA-N

> <FORMULA>
C18H35NO2

> <MOLECULAR_WEIGHT>
297.483

> <EXACT_MASS>
297.266779371

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.097194877697675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E,14Z)-2-aminooctadeca-4,14-diene-1,3-diol

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
4.204658391999999

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.19039459699287

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.116140546669914

> <JCHEM_PKA_STRONGEST_BASIC>
9.234294901231742

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
93.00859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,14Z)-2-aminooctadeca-4,14-diene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242112
     RDKit          3D
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol
 56 55  0  0  0  0  0  0  0  0999 V2000
   -6.9118    1.0617    2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7459    0.2611    2.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066    0.4842    1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    0.0839    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392   -0.8479   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -1.5897    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -1.3228   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -1.7740   -1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -1.6953   -2.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.4282   -2.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    0.4012   -1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232    1.6497   -2.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    2.3979   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    1.7454   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    0.6176   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.0473   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    0.1145   -0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094    0.7188    1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    0.6904    2.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    0.0502    1.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6509   -1.2461    2.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4786    0.4263    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6280    1.3445    3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5925    1.9877    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4864    0.6229    3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770   -0.8118    2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    0.0582    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626    1.6187    1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5300    0.5936   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -1.0794   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -2.7147    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -1.3848    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738   -1.8793    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -0.2580   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8391   -0.6204   -3.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.1973   -3.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5655    2.3075   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    1.3598   -3.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    2.4725   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    3.4541   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    2.2561    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232    0.0874   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -1.0426    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242    0.7435   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    1.7732    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    0.8204    3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -0.1211    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384    0.1051    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940    0.6487    2.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3463   -1.6718    2.8094 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
M  END

HEADER    PROTEIN                                 26-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-AUG-21         0                                  
HETATM    1  C   UNK     0       1.595   8.621   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.595   7.081   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.929   6.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.929   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.266   4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.267   7.081   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.933   6.311   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.933   4.771   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      17.599   7.081   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      20.267   8.621   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      20.267   4.001   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0       1.595   4.001   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       4.263   2.461   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      16.266   6.311   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0      17.599   2.461   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   22                                                  
CONECT    5    4    6   23                                                  
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   24                                                  
CONECT   15   14   18   25                                                  
CONECT   16   17   20                                                       
CONECT   17   16   18   19                                                  
CONECT   18   15   17   21                                                  
CONECT   19   17                                                            
CONECT   20   16                                                            
CONECT   21   18                                                            
CONECT   22    4                                                            
CONECT   23    5                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0242112
HETATM    1  C1  UNL     1      -6.912   1.062   2.202  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.746   0.261   2.727  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.507   0.484   1.871  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.726   0.084   0.478  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.039  -0.848  -0.151  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.960  -1.590   0.513  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.639  -1.323  -0.252  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.729  -1.774  -1.650  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.570  -1.695  -2.550  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.045  -0.428  -2.956  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.619   0.401  -1.881  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.323   1.650  -2.470  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.905   2.398  -1.316  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.009   1.745  -0.600  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.615   0.618  -0.897  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.730   0.047  -0.086  1.00  0.00           C  
HETATM   17  O1  UNL     1       5.898   0.115  -0.838  1.00  0.00           O  
HETATM   18  C17 UNL     1       4.909   0.719   1.235  1.00  0.00           C  
HETATM   19  N1  UNL     1       3.742   0.690   2.061  1.00  0.00           N  
HETATM   20  C18 UNL     1       6.048   0.050   1.993  1.00  0.00           C  
HETATM   21  O2  UNL     1       5.651  -1.246   2.254  1.00  0.00           O  
HETATM   22  H1  UNL     1      -7.479   0.426   1.486  1.00  0.00           H  
HETATM   23  H2  UNL     1      -7.628   1.345   3.004  1.00  0.00           H  
HETATM   24  H3  UNL     1      -6.593   1.988   1.689  1.00  0.00           H  
HETATM   25  H4  UNL     1      -5.486   0.623   3.745  1.00  0.00           H  
HETATM   26  H5  UNL     1      -5.977  -0.812   2.800  1.00  0.00           H  
HETATM   27  H6  UNL     1      -3.664   0.058   2.380  1.00  0.00           H  
HETATM   28  H7  UNL     1      -4.363   1.619   1.866  1.00  0.00           H  
HETATM   29  H8  UNL     1      -5.530   0.594  -0.114  1.00  0.00           H  
HETATM   30  H9  UNL     1      -4.304  -1.079  -1.220  1.00  0.00           H  
HETATM   31  H10 UNL     1      -3.094  -2.715   0.353  1.00  0.00           H  
HETATM   32  H11 UNL     1      -2.778  -1.385   1.557  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.874  -1.879   0.331  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.457  -0.258  -0.069  1.00  0.00           H  
HETATM   35  H14 UNL     1      -2.576  -1.162  -2.147  1.00  0.00           H  
HETATM   36  H15 UNL     1      -2.145  -2.828  -1.729  1.00  0.00           H  
HETATM   37  H16 UNL     1      -0.788  -2.258  -3.531  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.260  -2.358  -2.067  1.00  0.00           H  
HETATM   39  H18 UNL     1       0.839  -0.620  -3.765  1.00  0.00           H  
HETATM   40  H19 UNL     1      -0.715   0.197  -3.521  1.00  0.00           H  
HETATM   41  H20 UNL     1      -0.184   0.899  -1.247  1.00  0.00           H  
HETATM   42  H21 UNL     1       1.239  -0.142  -1.198  1.00  0.00           H  
HETATM   43  H22 UNL     1       0.566   2.308  -2.941  1.00  0.00           H  
HETATM   44  H23 UNL     1       2.060   1.360  -3.232  1.00  0.00           H  
HETATM   45  H24 UNL     1       1.064   2.472  -0.553  1.00  0.00           H  
HETATM   46  H25 UNL     1       2.165   3.454  -1.583  1.00  0.00           H  
HETATM   47  H26 UNL     1       3.397   2.256   0.314  1.00  0.00           H  
HETATM   48  H27 UNL     1       3.323   0.087  -1.791  1.00  0.00           H  
HETATM   49  H28 UNL     1       4.494  -1.043   0.024  1.00  0.00           H  
HETATM   50  H29 UNL     1       5.824   0.743  -1.582  1.00  0.00           H  
HETATM   51  H30 UNL     1       5.207   1.773   1.074  1.00  0.00           H  
HETATM   52  H31 UNL     1       3.934   0.820   3.065  1.00  0.00           H  
HETATM   53  H32 UNL     1       3.114  -0.121   1.859  1.00  0.00           H  
HETATM   54  H33 UNL     1       6.938   0.105   1.331  1.00  0.00           H  
HETATM   55  H34 UNL     1       6.194   0.649   2.921  1.00  0.00           H  
HETATM   56  H35 UNL     1       6.346  -1.672   2.809  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   27   28
CONECT    4    5    5   29
CONECT    5    6   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   15   47
CONECT   15   16   48
CONECT   16   17   18   49
CONECT   17   50
CONECT   18   19   20   51
CONECT   19   52   53
CONECT   20   21   54   55
CONECT   21   56
END

HMDB0242112
     RDKit          3D
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol
 56 55  0  0  0  0  0  0  0  0999 V2000
   -6.9118    1.0617    2.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7459    0.2611    2.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066    0.4842    1.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7261    0.0839    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392   -0.8479   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -1.5897    0.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -1.3228   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -1.7740   -1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5699   -1.6953   -2.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -0.4282   -2.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    0.4012   -1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232    1.6497   -2.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    2.3979   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    1.7454   -0.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    0.6176   -0.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.0473   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    0.1145   -0.8381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094    0.7188    1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7419    0.6904    2.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    0.0502    1.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6509   -1.2461    2.2536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4786    0.4263    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6280    1.3445    3.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5925    1.9877    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4864    0.6229    3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770   -0.8118    2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    0.0582    2.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626    1.6187    1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5300    0.5936   -0.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -1.0794   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940   -2.7147    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -1.3848    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738   -1.8793    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568   -0.2580   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -1.1619   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451   -2.8276   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   -2.2576   -3.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601   -2.3582   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391   -0.6204   -3.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.1973   -3.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    0.8988   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -0.1419   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    2.3075   -2.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598    1.3598   -3.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    2.4725   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    3.4541   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3974    2.2561    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232    0.0874   -1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942   -1.0426    0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242    0.7435   -1.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    1.7732    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    0.8204    3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -0.1211    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9384    0.1051    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940    0.6487    2.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3463   -1.6718    2.8094 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sphingadienine	MeSH

Chemical Formula

C₁₈H₃₅NO₂

Average Molecular Weight

297.483

Monoisotopic Molecular Weight

297.266779371

IUPAC Name

(4E,14Z)-2-aminooctadeca-4,14-diene-1,3-diol

Traditional Name

(4E,14Z)-2-aminooctadeca-4,14-diene-1,3-diol

CAS Registry Number

Not Available

SMILES

[H]\C(CCC)=C(/[H])CCCCCCCC\C([H])=C(/[H])C(O)C(N)CO

InChI Identifier

InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h4-5,14-15,17-18,20-21H,2-3,6-13,16,19H2,1H3/b5-4-,15-14+

InChI Key

KWDXKYNWAKMLKK-YQMRQDNGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-aminoalcohols

Alternative Parents

Substituents

Secondary alcohol
1,2-aminoalcohol
Organic oxygen compound
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Primary aliphatic amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.89	ALOGPS
logP	4.2	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	14.12	ChemAxon
pKa (Strongest Basic)	9.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	66.48 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	93.01 m³·mol⁻¹	ChemAxon
Polarizability	38.1 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	189.659	30932474
DeepCCS	[M-H]-	187.103	30932474
DeepCCS	[M-2H]-	222.13	30932474
DeepCCS	[M+Na]+	198.346	30932474

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.	7.41 minutes	32390414
Predicted by Siyang on May 30, 2022	14.4108 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.77 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2169.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	229.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	173.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	409.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	538.2 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	415.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	479.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1386.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	495.3 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	1175.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	447.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	385.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	387.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	124.5 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	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol	[H]\C(CCC)=C(/[H])CCCCCCCC\C([H])=C(/[H])C(O)C(N)CO	3215.0	Standard polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol	[H]\C(CCC)=C(/[H])CCCCCCCC\C([H])=C(/[H])C(O)C(N)CO	2299.9	Standard non polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol	[H]\C(CCC)=C(/[H])CCCCCCCC\C([H])=C(/[H])C(O)C(N)CO	2509.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,3TMS,isomer #1	CCC/C=C\CCCCCCCC/C=C/C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N[Si](C)(C)C	2515.1	Semi standard non polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,3TMS,isomer #1	CCC/C=C\CCCCCCCC/C=C/C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N[Si](C)(C)C	2548.7	Standard non polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,3TMS,isomer #1	CCC/C=C\CCCCCCCC/C=C/C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N[Si](C)(C)C	2457.7	Standard polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,3TMS,isomer #2	CCC/C=C\CCCCCCCC/C=C/C(O[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2703.9	Semi standard non polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,3TMS,isomer #2	CCC/C=C\CCCCCCCC/C=C/C(O[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2563.3	Standard non polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,3TMS,isomer #2	CCC/C=C\CCCCCCCC/C=C/C(O[Si](C)(C)C)C(CO)N([Si](C)(C)C)[Si](C)(C)C	2639.8	Standard polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,3TMS,isomer #3	CCC/C=C\CCCCCCCC/C=C/C(O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2703.5	Semi standard non polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,3TMS,isomer #3	CCC/C=C\CCCCCCCC/C=C/C(O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2609.0	Standard non polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,3TMS,isomer #3	CCC/C=C\CCCCCCCC/C=C/C(O)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2782.9	Standard polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,4TMS,isomer #1	CCC/C=C\CCCCCCCC/C=C/C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2725.1	Semi standard non polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,4TMS,isomer #1	CCC/C=C\CCCCCCCC/C=C/C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2647.6	Standard non polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,4TMS,isomer #1	CCC/C=C\CCCCCCCC/C=C/C(O[Si](C)(C)C)C(CO[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2395.0	Standard polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,3TBDMS,isomer #1	CCC/C=C\CCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3140.6	Semi standard non polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,3TBDMS,isomer #1	CCC/C=C\CCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3100.8	Standard non polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,3TBDMS,isomer #1	CCC/C=C\CCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2738.8	Standard polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,3TBDMS,isomer #2	CCC/C=C\CCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3331.7	Semi standard non polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,3TBDMS,isomer #2	CCC/C=C\CCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3133.2	Standard non polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,3TBDMS,isomer #2	CCC/C=C\CCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2828.4	Standard polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,3TBDMS,isomer #3	CCC/C=C\CCCCCCCC/C=C/C(O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3312.4	Semi standard non polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,3TBDMS,isomer #3	CCC/C=C\CCCCCCCC/C=C/C(O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3184.0	Standard non polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,3TBDMS,isomer #3	CCC/C=C\CCCCCCCC/C=C/C(O)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2952.3	Standard polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,4TBDMS,isomer #1	CCC/C=C\CCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3575.6	Semi standard non polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,4TBDMS,isomer #1	CCC/C=C\CCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3304.6	Standard non polar	33892256
(4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol,4TBDMS,isomer #1	CCC/C=C\CCCCCCCC/C=C/C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2721.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9230000000-f9e76dabf4be97eebba1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol 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 - (4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol 10V, Positive-QTOF	splash10-001j-1190000000-97b874bdb47d57510729	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol 20V, Positive-QTOF	splash10-01q9-3390000000-8fbcf2e4920cae5656d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol 40V, Positive-QTOF	splash10-067i-9100000000-2e1d5af19af3496f61df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol 10V, Negative-QTOF	splash10-014j-0090000000-b60a033f8aa20841f022	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol 20V, Negative-QTOF	splash10-0a4r-7090000000-b0a3564a02fae43cbfd5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol 40V, Negative-QTOF	splash10-052f-9000000000-a829d7424bc445cb6877	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4952479

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6449795

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for (4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol (HMDB0242112)

MOL for HMDB0242112 ((4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol)

3D MOL for HMDB0242112 ((4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol)

3D SDF for HMDB0242112 ((4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol)

3D-SDF for HMDB0242112 ((4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol)

PDB for HMDB0242112 ((4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol)

3D PDB for HMDB0242112 ((4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol)

SMILES for HMDB0242112 ((4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol)

INCHI for HMDB0242112 ((4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol)

Structure for HMDB0242112 ((4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol)

3D Structure for HMDB0242112 ((4E,14Z)-2-Aminooctadeca-4,14-diene-1,3-diol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra