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Showing metabocard for PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2) (HMDB0283538)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 21:51:42 UTC
Update Date2022-11-30 20:04:06 UTC
HMDB IDHMDB0283538
Secondary Accession NumbersNone
Metabolite Identification
Common NamePS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2)
DescriptionPS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2) is an oxidized phosphatidylserine (PS). Oxidized phosphatidylserines are glycerophospholipids in which a phosphorylserine moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidylserines belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2), in particular, consists of one chain of one 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl at the C-1 position and one chain of Thromboxane B2 at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PSs can be synthesized via three different routes. In one route, the oxidized PS is synthetized de novo following the same mechanisms as for PSs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PS backbone, mainly through the action of LOX (PMID: 33329396 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0283538 (PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2))


  Mrv1652309132123522D          

 64 64  0  0  1  0            999 V2000
    6.9020   -9.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895  -10.6954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2520  -11.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270  -11.4099    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270  -12.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270  -10.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020  -11.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895  -10.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -9.9809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  2  0  0  0  0
M  END
Download

3D MOL for HMDB0283538 (PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2))

HMDB0283538
     RDKit          3D
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2)
140140  0  0  0  0  0  0  0  0999 V2000
    2.8922   -1.4882   -8.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -3.0086   -8.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -3.2130   -9.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688   -3.7902   -9.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8357   -4.3844   -8.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -4.5067   -6.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299   -3.9151   -5.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5861   -2.9897   -5.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9837   -1.6956   -5.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1933   -1.0759   -4.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881   -1.5723   -3.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0851   -0.4837   -2.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1055    0.1006   -1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1630   -0.3117   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696    0.8145   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912    1.2935    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7400    0.8049    2.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    0.2635    3.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973    0.7209    4.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404    1.8431    4.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    2.9533    5.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900    2.2685    5.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    2.2022    7.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0424   -0.3647   -1.2492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1528    0.2029   -0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345   -1.8622   -1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351   -2.2769    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2360   -3.7677    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0867   -4.5746   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5518   -4.2730   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786   -0.9936   -8.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -1.0596   -9.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0970   -3.3419   -8.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270   -3.4827   -7.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8562   -2.8060  -10.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007   -3.8227  -10.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9011   -3.9942   -7.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1241   -5.4916   -8.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597   -5.2093   -6.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6726   -2.4981   -3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819   -0.1605   -3.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0283538 (PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2))


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M  END
> <DATABASE_ID>
HMDB0283538

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OC[C@H](N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H76NO14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-45(52)59-36-40(37-60-64(57,58)61-38-42(49)48(55)56)62-46(53)32-28-24-23-26-30-41-43(51)35-47(54)63-44(41)34-33-39(50)29-25-6-4-2/h5,7,9-10,12-13,15-16,18-19,21-23,26,33-34,39-44,47,50-51,54H,3-4,6,8,11,14,17,20,24-25,27-32,35-38,49H2,1-2H3,(H,55,56)(H,57,58)/b7-5-,10-9-,13-12-,16-15-,19-18-,22-21-,26-23-,34-33+/t39-,40+,41-,42-,43-,44+,47?/m0/s1

> <INCHI_KEY>
NYZRAPJSUVKJSL-AJYZHABXSA-N

> <FORMULA>
C48H76NO14P

> <MOLECULAR_WEIGHT>
922.103

> <EXACT_MASS>
921.500343129

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
99.54313246775487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
6.655790596193905

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.17839613852163

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.468034507081725

> <JCHEM_PKA_STRONGEST_BASIC>
9.3761651761532

> <JCHEM_POLAR_SURFACE_AREA>
241.59999999999997

> <JCHEM_REFRACTIVITY>
255.24020000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0283538 (PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2))

HMDB0283538
     RDKit          3D
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2)
140140  0  0  0  0  0  0  0  0999 V2000
    2.8922   -1.4882   -8.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -3.0086   -8.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -3.2130   -9.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688   -3.7902   -9.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8357   -4.3844   -8.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343   -4.5067   -6.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299   -3.9151   -5.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5861   -2.9897   -5.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9837   -1.6956   -5.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1933   -1.0759   -4.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6314    0.2635    3.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7900    2.2685    5.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    2.2022    7.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    1.7492    5.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0283538 (PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2))

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  N   UNK     0      12.884 -18.631   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      12.114 -19.965   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.574 -19.965   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.804 -21.298   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       8.264 -21.298   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       8.264 -22.838   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.264 -19.758   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.724 -21.298   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.954 -19.965   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724 -18.631   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.954 -17.297   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.414 -17.297   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.644 -15.964   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.414 -14.630   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.104 -15.964   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.206 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.976 -13.296   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.206 -11.963   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334 -11.963   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104 -10.629   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -9.295   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.206  -9.295   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.976  -7.962   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.206  -6.628   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -6.628   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.104  -5.294   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -3.961   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.104  -2.627   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -1.293   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.206  -1.293   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.976   0.040   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.516   0.040   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.286  -1.293   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.826  -1.293   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.264 -18.631   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.034 -17.297   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.574 -17.297   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.264 -15.964   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.034 -14.630   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.574 -14.630   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.344 -13.296   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.884 -13.296   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.654 -14.630   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.194 -14.630   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.964 -13.296   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.194 -11.963   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      17.504 -13.296   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.274 -14.630   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      19.814 -14.630   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      17.504 -15.964   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      15.964 -15.964   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.194 -17.297   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.964 -18.631   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.194 -19.965   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.654 -19.965   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      15.964 -21.298   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.194 -22.632   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.964 -23.966   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.194 -25.299   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.964 -26.633   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.884 -21.298   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      14.424 -21.298   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.114 -22.632   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   62                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   36                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   10   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   45   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62    2   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  128    0
END
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3D PDB for HMDB0283538 (PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2))

COMPND    HMDB0283538
HETATM    1  C1  UNL     1       2.892  -1.488  -8.276  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.102  -3.009  -8.396  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.129  -3.213  -9.398  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.269  -3.790  -9.237  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.836  -4.384  -8.053  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.134  -4.507  -6.818  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.430  -3.915  -5.708  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.586  -2.990  -5.567  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.984  -1.696  -5.196  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.193  -1.076  -4.102  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.088  -1.572  -3.031  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.085  -0.484  -2.787  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.106   0.101  -1.601  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.163  -0.312  -0.527  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.270   0.815  -0.217  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.091   1.294   0.971  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.740   0.805   2.212  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.631   0.263   3.037  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.297   0.721   4.183  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.940   1.843   4.866  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.874   2.953   5.076  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.790   2.269   5.868  1.00  0.00           C  
HETATM   23  O1  UNL     1       3.948   2.202   7.103  1.00  0.00           O  
HETATM   24  O2  UNL     1       2.682   1.749   5.205  1.00  0.00           O  
HETATM   25  C23 UNL     1       1.688   1.114   5.936  1.00  0.00           C  
HETATM   26  C24 UNL     1       0.527   0.593   5.157  1.00  0.00           C  
HETATM   27  C25 UNL     1       0.906  -0.590   4.270  1.00  0.00           C  
HETATM   28  O3  UNL     1       1.665  -0.118   3.223  1.00  0.00           O  
HETATM   29  P1  UNL     1       2.043  -1.467   2.265  1.00  0.00           P  
HETATM   30  O4  UNL     1       3.038  -2.339   2.956  1.00  0.00           O  
HETATM   31  O5  UNL     1       0.614  -2.345   2.050  1.00  0.00           O  
HETATM   32  O6  UNL     1       2.564  -0.935   0.762  1.00  0.00           O  
HETATM   33  C26 UNL     1       1.843   0.183   0.333  1.00  0.00           C  
HETATM   34  C27 UNL     1       2.341   0.643  -1.019  1.00  0.00           C  
HETATM   35  N1  UNL     1       1.568   1.801  -1.415  1.00  0.00           N  
HETATM   36  C28 UNL     1       2.165  -0.415  -2.048  1.00  0.00           C  
HETATM   37  O7  UNL     1       2.738  -1.544  -1.964  1.00  0.00           O  
HETATM   38  O8  UNL     1       1.351  -0.190  -3.152  1.00  0.00           O  
HETATM   39  O9  UNL     1      -0.204   1.547   4.443  1.00  0.00           O  
HETATM   40  C29 UNL     1      -1.553   1.716   4.683  1.00  0.00           C  
HETATM   41  O10 UNL     1      -2.109   0.971   5.565  1.00  0.00           O  
HETATM   42  C30 UNL     1      -2.417   2.686   4.007  1.00  0.00           C  
HETATM   43  C31 UNL     1      -3.858   2.588   4.472  1.00  0.00           C  
HETATM   44  C32 UNL     1      -4.658   3.656   3.707  1.00  0.00           C  
HETATM   45  C33 UNL     1      -6.036   3.584   4.130  1.00  0.00           C  
HETATM   46  C34 UNL     1      -7.030   3.343   3.346  1.00  0.00           C  
HETATM   47  C35 UNL     1      -6.866   3.111   1.923  1.00  0.00           C  
HETATM   48  C36 UNL     1      -7.396   1.713   1.605  1.00  0.00           C  
HETATM   49  C37 UNL     1      -8.835   1.531   1.939  1.00  0.00           C  
HETATM   50  O11 UNL     1      -9.606   2.342   1.135  1.00  0.00           O  
HETATM   51  C38 UNL     1      -9.175   0.084   1.610  1.00  0.00           C  
HETATM   52  C39 UNL     1      -8.782  -0.251   0.214  1.00  0.00           C  
HETATM   53  O12 UNL     1      -8.060  -1.448   0.219  1.00  0.00           O  
HETATM   54  O13 UNL     1      -8.165   0.744  -0.485  1.00  0.00           O  
HETATM   55  C40 UNL     1      -7.178   1.450   0.137  1.00  0.00           C  
HETATM   56  C41 UNL     1      -5.796   0.980  -0.145  1.00  0.00           C  
HETATM   57  C42 UNL     1      -5.435   0.065  -1.007  1.00  0.00           C  
HETATM   58  C43 UNL     1      -4.042  -0.365  -1.249  1.00  0.00           C  
HETATM   59  O14 UNL     1      -3.153   0.203  -0.337  1.00  0.00           O  
HETATM   60  C44 UNL     1      -3.934  -1.862  -1.122  1.00  0.00           C  
HETATM   61  C45 UNL     1      -4.335  -2.277   0.259  1.00  0.00           C  
HETATM   62  C46 UNL     1      -4.236  -3.768   0.463  1.00  0.00           C  
HETATM   63  C47 UNL     1      -5.087  -4.575  -0.454  1.00  0.00           C  
HETATM   64  C48 UNL     1      -6.552  -4.273  -0.322  1.00  0.00           C  
HETATM   65  H1  UNL     1       3.879  -0.994  -8.118  1.00  0.00           H  
HETATM   66  H2  UNL     1       2.466  -1.060  -9.207  1.00  0.00           H  
HETATM   67  H3  UNL     1       2.239  -1.215  -7.447  1.00  0.00           H  
HETATM   68  H4  UNL     1       2.097  -3.342  -8.856  1.00  0.00           H  
HETATM   69  H5  UNL     1       3.127  -3.483  -7.447  1.00  0.00           H  
HETATM   70  H6  UNL     1       3.856  -2.806 -10.426  1.00  0.00           H  
HETATM   71  H7  UNL     1       5.901  -3.823 -10.190  1.00  0.00           H  
HETATM   72  H8  UNL     1       6.901  -3.994  -7.952  1.00  0.00           H  
HETATM   73  H9  UNL     1       6.124  -5.492  -8.371  1.00  0.00           H  
HETATM   74  H10 UNL     1       4.260  -5.209  -6.741  1.00  0.00           H  
HETATM   75  H11 UNL     1       4.849  -4.052  -4.774  1.00  0.00           H  
HETATM   76  H12 UNL     1       7.095  -2.774  -6.555  1.00  0.00           H  
HETATM   77  H13 UNL     1       7.372  -3.381  -4.938  1.00  0.00           H  
HETATM   78  H14 UNL     1       5.297  -1.256  -5.952  1.00  0.00           H  
HETATM   79  H15 UNL     1       5.703  -0.085  -3.871  1.00  0.00           H  
HETATM   80  H16 UNL     1       6.537  -1.916  -2.157  1.00  0.00           H  
HETATM   81  H17 UNL     1       7.673  -2.498  -3.342  1.00  0.00           H  
HETATM   82  H18 UNL     1       8.782  -0.161  -3.538  1.00  0.00           H  
HETATM   83  H19 UNL     1       8.801   0.897  -1.370  1.00  0.00           H  
HETATM   84  H20 UNL     1       6.720  -1.280  -0.561  1.00  0.00           H  
HETATM   85  H21 UNL     1       7.870  -0.384   0.387  1.00  0.00           H  
HETATM   86  H22 UNL     1       5.722   1.285  -1.071  1.00  0.00           H  
HETATM   87  H23 UNL     1       5.391   2.145   1.085  1.00  0.00           H  
HETATM   88  H24 UNL     1       7.561   0.114   2.109  1.00  0.00           H  
HETATM   89  H25 UNL     1       7.194   1.738   2.669  1.00  0.00           H  
HETATM   90  H26 UNL     1       5.071  -0.582   2.622  1.00  0.00           H  
HETATM   91  H27 UNL     1       4.457   0.246   4.732  1.00  0.00           H  
HETATM   92  H28 UNL     1       6.874   2.210   4.498  1.00  0.00           H  
HETATM   93  H29 UNL     1       6.139   1.495   5.927  1.00  0.00           H  
HETATM   94  H30 UNL     1       4.527   3.367   4.135  1.00  0.00           H  
HETATM   95  H31 UNL     1       5.289   3.750   5.698  1.00  0.00           H  
HETATM   96  H32 UNL     1       2.157   0.214   6.436  1.00  0.00           H  
HETATM   97  H33 UNL     1       1.374   1.762   6.793  1.00  0.00           H  
HETATM   98  H34 UNL     1      -0.187   0.122   5.906  1.00  0.00           H  
HETATM   99  H35 UNL     1       0.021  -1.076   3.856  1.00  0.00           H  
HETATM  100  H36 UNL     1       1.429  -1.321   4.913  1.00  0.00           H  
HETATM  101  H37 UNL     1       0.533  -3.092   2.717  1.00  0.00           H  
HETATM  102  H38 UNL     1       2.006   0.989   1.049  1.00  0.00           H  
HETATM  103  H39 UNL     1       0.770  -0.014   0.264  1.00  0.00           H  
HETATM  104  H40 UNL     1       3.419   0.875  -0.889  1.00  0.00           H  
HETATM  105  H41 UNL     1       0.917   2.131  -0.662  1.00  0.00           H  
HETATM  106  H42 UNL     1       2.245   2.578  -1.634  1.00  0.00           H  
HETATM  107  H43 UNL     1       1.427   0.623  -3.725  1.00  0.00           H  
HETATM  108  H44 UNL     1      -2.379   2.551   2.900  1.00  0.00           H  
HETATM  109  H45 UNL     1      -2.007   3.703   4.193  1.00  0.00           H  
HETATM  110  H46 UNL     1      -4.264   1.568   4.305  1.00  0.00           H  
HETATM  111  H47 UNL     1      -3.888   2.796   5.540  1.00  0.00           H  
HETATM  112  H48 UNL     1      -4.243   4.619   4.145  1.00  0.00           H  
HETATM  113  H49 UNL     1      -4.405   3.694   2.669  1.00  0.00           H  
HETATM  114  H50 UNL     1      -6.228   3.754   5.208  1.00  0.00           H  
HETATM  115  H51 UNL     1      -8.087   3.297   3.707  1.00  0.00           H  
HETATM  116  H52 UNL     1      -7.608   3.793   1.401  1.00  0.00           H  
HETATM  117  H53 UNL     1      -5.886   3.152   1.482  1.00  0.00           H  
HETATM  118  H54 UNL     1      -6.731   1.044   2.231  1.00  0.00           H  
HETATM  119  H55 UNL     1      -9.048   1.631   3.024  1.00  0.00           H  
HETATM  120  H56 UNL     1      -9.079   2.714   0.393  1.00  0.00           H  
HETATM  121  H57 UNL     1     -10.247  -0.071   1.773  1.00  0.00           H  
HETATM  122  H58 UNL     1      -8.620  -0.593   2.310  1.00  0.00           H  
HETATM  123  H59 UNL     1      -9.721  -0.501  -0.361  1.00  0.00           H  
HETATM  124  H60 UNL     1      -7.606  -1.509   1.109  1.00  0.00           H  
HETATM  125  H61 UNL     1      -7.212   2.489  -0.345  1.00  0.00           H  
HETATM  126  H62 UNL     1      -4.988   1.451   0.417  1.00  0.00           H  
HETATM  127  H63 UNL     1      -6.219  -0.414  -1.591  1.00  0.00           H  
HETATM  128  H64 UNL     1      -3.726  -0.068  -2.262  1.00  0.00           H  
HETATM  129  H65 UNL     1      -3.034   1.139  -0.571  1.00  0.00           H  
HETATM  130  H66 UNL     1      -2.878  -2.210  -1.338  1.00  0.00           H  
HETATM  131  H67 UNL     1      -4.575  -2.383  -1.861  1.00  0.00           H  
HETATM  132  H68 UNL     1      -3.591  -1.824   0.962  1.00  0.00           H  
HETATM  133  H69 UNL     1      -5.319  -1.860   0.474  1.00  0.00           H  
HETATM  134  H70 UNL     1      -4.461  -3.990   1.522  1.00  0.00           H  
HETATM  135  H71 UNL     1      -3.168  -4.043   0.238  1.00  0.00           H  
HETATM  136  H72 UNL     1      -4.750  -4.457  -1.508  1.00  0.00           H  
HETATM  137  H73 UNL     1      -4.940  -5.653  -0.161  1.00  0.00           H  
HETATM  138  H74 UNL     1      -7.169  -5.202  -0.338  1.00  0.00           H  
HETATM  139  H75 UNL     1      -6.850  -3.587  -1.132  1.00  0.00           H  
HETATM  140  H76 UNL     1      -6.775  -3.787   0.654  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4    4   70
CONECT    4    5   71
CONECT    5    6   72   73
CONECT    6    7    7   74
CONECT    7    8   75
CONECT    8    9   76   77
CONECT    9   10   10   78
CONECT   10   11   79
CONECT   11   12   80   81
CONECT   12   13   13   82
CONECT   13   14   83
CONECT   14   15   84   85
CONECT   15   16   16   86
CONECT   16   17   87
CONECT   17   18   88   89
CONECT   18   19   19   90
CONECT   19   20   91
CONECT   20   21   92   93
CONECT   21   22   94   95
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   96   97
CONECT   26   27   39   98
CONECT   27   28   99  100
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31  101
CONECT   32   33
CONECT   33   34  102  103
CONECT   34   35   36  104
CONECT   35  105  106
CONECT   36   37   37   38
CONECT   38  107
CONECT   39   40
CONECT   40   41   41   42
CONECT   42   43  108  109
CONECT   43   44  110  111
CONECT   44   45  112  113
CONECT   45   46   46  114
CONECT   46   47  115
CONECT   47   48  116  117
CONECT   48   49   55  118
CONECT   49   50   51  119
CONECT   50  120
CONECT   51   52  121  122
CONECT   52   53   54  123
CONECT   53  124
CONECT   54   55
CONECT   55   56  125
CONECT   56   57   57  126
CONECT   57   58  127
CONECT   58   59   60  128
CONECT   59  129
CONECT   60   61  130  131
CONECT   61   62  132  133
CONECT   62   63  134  135
CONECT   63   64  136  137
CONECT   64  138  139  140
END
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SMILES for HMDB0283538 (PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2))

CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OC[C@H](N)C(O)=O
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INCHI for HMDB0283538 (PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2))

InChI=1S/C48H76NO14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-45(52)59-36-40(37-60-64(57,58)61-38-42(49)48(55)56)62-46(53)32-28-24-23-26-30-41-43(51)35-47(54)63-44(41)34-33-39(50)29-25-6-4-2/h5,7,9-10,12-13,15-16,18-19,21-23,26,33-34,39-44,47,50-51,54H,3-4,6,8,11,14,17,20,24-25,27-32,35-38,49H2,1-2H3,(H,55,56)(H,57,58)/b7-5-,10-9-,13-12-,16-15-,19-18-,22-21-,26-23-,34-33+/t39-,40+,41-,42-,43-,44+,47?/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2S)-2-Amino-3-({[(2R)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-[(4Z,7Z,10Z,13Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoateHMDB
Chemical FormulaC48H76NO14P
Average Molecular Weight922.103
Monoisotopic Molecular Weight921.500343129
IUPAC Name(2S)-2-amino-3-({[(2R)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid
Traditional Name(2S)-2-amino-3-{[(2R)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid
CAS Registry NumberNot Available
SMILES
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OC[C@H](N)C(O)=O
InChI Identifier
InChI=1S/C48H76NO14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-45(52)59-36-40(37-60-64(57,58)61-38-42(49)48(55)56)62-46(53)32-28-24-23-26-30-41-43(51)35-47(54)63-44(41)34-33-39(50)29-25-6-4-2/h5,7,9-10,12-13,15-16,18-19,21-23,26,33-34,39-44,47,50-51,54H,3-4,6,8,11,14,17,20,24-25,27-32,35-38,49H2,1-2H3,(H,55,56)(H,57,58)/b7-5-,10-9-,13-12-,16-15-,19-18-,22-21-,26-23-,34-33+/t39-,40+,41-,42-,43-,44+,47?/m0/s1
InChI KeyNYZRAPJSUVKJSL-AJYZHABXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thromboxanes. These are eicosanoids structurally characterized by the presence of a 6-member ether containing ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentThromboxanes
Alternative Parents
Substituents
  • Thromboxane
  • Diacyl-glycerol-3-phosphoserine
  • Glycerophosphoserine
  • L-alpha-amino acid
  • Glycerophospholipid
  • Alpha-amino acid or derivatives
  • Alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Phosphoethanolamine
  • Dialkyl phosphate
  • Fatty acid ester
  • Alkyl phosphate
  • Phosphoric acid ester
  • Oxane
  • Organic phosphoric acid derivative
  • Amino acid
  • Secondary alcohol
  • Hemiacetal
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological role
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
logP2.78ALOGPS
logP6.66ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)1.47ChemAxon
pKa (Strongest Basic)9.38ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area241.6 ŲChemAxon
Rotatable Bond Count38ChemAxon
Refractivity255.24 m³·mol⁻¹ChemAxon
Polarizability99.54 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+305.52432859911
AllCCS[M+H-H2O]+305.69132859911
AllCCS[M+Na]+305.27532859911
AllCCS[M+NH4]+305.33532859911
AllCCS[M-H]-302.46232859911
AllCCS[M+Na-2H]-309.80332859911
AllCCS[M+HCOO]-317.80732859911
DeepCCS[M+H]+306.2730932474
DeepCCS[M-H]-304.37430932474
DeepCCS[M-2H]-337.61530932474
DeepCCS[M+Na]+312.04830932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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. 3.96 minutes32390414
Predicted by Siyang on May 30, 202225.8113 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.97 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4882.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid176.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid276.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid226.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid437.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1268.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid762.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)599.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2502.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1084.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2238.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid845.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid627.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate361.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA105.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2) 10V, Positive-QTOFsplash10-00di-0000000109-a842aa8789d1e8642a5b2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2) 20V, Positive-QTOFsplash10-0079-0001141916-262081de3fce19bc428e2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2) 40V, Positive-QTOFsplash10-000i-0001141911-12edddb9cb4d0c8f44002021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2) 10V, Positive-QTOFsplash10-0056-0000000999-5d8f8d8149da635e2c402021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2) 20V, Positive-QTOFsplash10-002o-0900000999-b3d1bfab95db88135e362021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2) 40V, Positive-QTOFsplash10-002o-0900000999-b3d1bfab95db88135e362021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2) 10V, Positive-QTOFsplash10-052f-0000000169-ddb47e0f3a1b85fddb112021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2) 20V, Positive-QTOFsplash10-0006-0000000029-dae60f0b3c809d7ca3642021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2) 40V, Positive-QTOFsplash10-0a4i-0090000331-8dafc24c275a63ad24092021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2) 10V, Negative-QTOFsplash10-00di-0000000009-04a63ce949165f4ab4f52021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2) 20V, Negative-QTOFsplash10-00di-0000000019-6256f3c3c6858b83b96b2021-10-19Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/TXB2) 40V, Negative-QTOFsplash10-07lr-0109550064-8fea3182673f597481732021-10-19Wishart 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound156986890
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 References
  1. Hajeyah AA, Griffiths WJ, Wang Y, Finch AJ, O'Donnell VB: The Biosynthesis of Enzymatically Oxidized Lipids. Front Endocrinol (Lausanne). 2020 Nov 19;11:591819. doi: 10.3389/fendo.2020.591819. eCollection 2020. [PubMed:33329396 ]