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Showing metabocard for PS(20:1(11Z)/22:1(13Z)) (HMDB0112559)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-08 18:08:55 UTC
Update Date2022-11-30 19:24:35 UTC
HMDB IDHMDB0112559
Secondary Accession NumbersNone
Metabolite Identification
Common NamePS(20:1(11Z)/22:1(13Z))
DescriptionPS(20:1(11Z)/22:1(13Z)) is a phosphatidylserine. It is a glycerophospholipid in which a phosphorylserine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PS(20:1(11Z)/22:1(13Z)), in particular, consists of one chain of eicosenoic acid at the C-1 position and one chain of erucic acid at the C-2 position. Phosphatidylserine or 1,2-diacyl-sn-glycero-3-phospho-L-serine is distributed widely among animals, plants, and microorganisms. Phosphatidylserine is an acidic (anionic) phospholipid with three ionizable groups (i.e. the phosphate moiety, the amino group and the carboxyl group). As with other acidic lipids, it exists in nature in salt form, but it has a high propensity to chelate calcium via the charged oxygen atoms of both the carboxyl and phosphate moieties, modifying the conformation of the polar head group. This interaction may be of considerable relevance to the biological function of phosphatidylserine. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Phosphatidylserines typically carry a net charge of -1 at physiological pH. They mostly have a palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PS biosynthesis involves an exchange reaction of serine for ethanolamine in PE.
Structure
Data?1563873268
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0112559 (PS(20:1(11Z)/22:1(13Z)))

PS(20:1(11Z)/22:1(13Z))
  Mrv1652303302022322D          

 62 61  0  0  1  0            999 V2000
   21.1276   -3.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2288   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5536   -4.5894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8784   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9038   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2032   -4.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0267   -5.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5790   -4.1996    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1892   -3.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9688   -4.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2541   -3.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9292   -4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6043   -3.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1413   -5.3987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.3005   -3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0978   -3.6582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3005   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1079   -4.4925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4888   -3.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7747   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3464   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6322   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5224   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9517   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5991   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  1  0  0  0
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 12 11  1  0  0  0  0
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 61 62  1  0  0  0  0
M  END
Download

3D MOL for HMDB0112559 (PS(20:1(11Z)/22:1(13Z)))

HMDB0112559
     RDKit          3D
PS(20:1(11Z)/22:1(13Z))
150149  0  0  0  0  0  0  0  0999 V2000
    0.3740   10.0880   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655    9.7751    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    8.4881    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979    7.3607    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    6.0046    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134    4.9431    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    3.5384    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0163    2.5094   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3261    2.6290   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265    1.6826   -2.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    0.2877   -2.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -0.3957   -3.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796   -0.2595   -3.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414    0.9100   -3.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3525    2.1006   -2.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231    2.0202   -1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6842    1.2438   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644    1.3622    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489    0.7343    1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986    0.5805    3.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799   -0.4562    2.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125   -1.7044    2.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0346   -1.8773    1.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182   -2.6266    3.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -3.7782    3.0014 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0219   -3.6448    3.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -4.5985    3.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071   -5.7968    4.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285   -6.1962    5.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -6.6760    4.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -6.0978    3.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -5.7188    1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   -5.1496    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1431   -1.2887   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -0.2498   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331    0.6790   -1.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    2.0981   -1.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5829    3.0314   -2.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9041    2.8405   -2.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3612    3.7673   -3.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5056    5.2008   -3.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3554    6.0813   -3.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8447    7.5556   -3.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0346   -5.0565    3.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -6.0436    2.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8174   -7.5786    2.5156 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.3136   -7.5044    2.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430   -8.3556    3.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3702   -7.8858    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7779   -8.6059   -1.1529 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1185   -7.8556   -2.3768 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -8.6186   -1.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072   -8.0075   -1.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911   -9.2597   -0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    9.5633   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    9.9919   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110   11.1864   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810    9.7193    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   10.6048    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5122    8.5840    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    8.3854    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    7.3352    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    7.5732   -0.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456    5.8621    1.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    6.0298   -0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043    5.0169    0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2387    5.1879   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    3.4229    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    3.5090   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    2.7865    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2341    1.5045    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    3.6709   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    2.0322   -3.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140   -0.3297   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    0.1832   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861   -1.5680   -3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5291   -0.3650   -4.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -0.7815   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -1.0887   -4.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    1.3092   -4.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2024    0.5607   -4.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282    2.8829   -3.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0112559 (PS(20:1(11Z)/22:1(13Z)))

PS(20:1(11Z)/22:1(13Z))
  Mrv1652303302022322D          

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M  END
> <DATABASE_ID>
HMDB0112559

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C48H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17-20,44-45H,3-16,21-43,49H2,1-2H3,(H,52,53)(H,54,55)/b19-17-,20-18-/t44-,45+/m1/s1

> <INCHI_KEY>
UTLRUVLRAINUJP-ZQHRCYGPSA-N

> <FORMULA>
C48H90NO10P

> <MOLECULAR_WEIGHT>
872.219

> <EXACT_MASS>
871.6302351

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
106.2567784676432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(11Z)-icos-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
13.215350102232607

> <ALOGPS_LOGS>
-7.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178396015655446

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680339991787523

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850063

> <JCHEM_POLAR_SURFACE_AREA>
171.68

> <JCHEM_REFRACTIVITY>
245.07700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.91e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(11Z)-icos-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0112559 (PS(20:1(11Z)/22:1(13Z)))

HMDB0112559
     RDKit          3D
PS(20:1(11Z)/22:1(13Z))
150149  0  0  0  0  0  0  0  0999 V2000
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    0.6979    7.3607    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3806    6.0046    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134    4.9431    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    3.5384    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0346   -5.0565    3.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3447   10.6048    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0112559 (PS(20:1(11Z)/22:1(13Z)))

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PS(20:1(11Z)/22:1(13Z))                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  H   UNK     0      39.438  -5.837   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      34.027  -7.839   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.767  -8.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.506  -7.839   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      35.287  -8.567   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.246  -8.567   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      31.783 -10.022   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      36.547  -7.839   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      35.820  -6.579   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      37.275  -9.099   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      37.808  -7.112   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      39.068  -7.839   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.328  -7.112   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      33.864 -10.078   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      41.628  -5.967   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      43.116  -6.829   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      41.628  -4.390   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      41.268  -8.386   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      28.912  -7.797   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      28.912  -6.357   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      27.579  -8.568   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.246  -7.797   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.913  -8.568   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.580  -7.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.247  -8.568   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.914  -7.797   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.581  -8.568   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.248  -7.797   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.915  -8.568   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.582  -7.797   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.042  -7.797   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.709  -8.568   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.376  -7.797   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.042  -8.568   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.709  -7.797   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.377  -8.568   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.044  -7.797   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.710  -8.568   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.377  -7.797   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.449 -10.792   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      30.449 -12.232   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      29.116 -10.021   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.783 -10.792   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.450 -10.021   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.117 -10.792   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.784 -10.021   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      22.451 -10.792   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.118 -10.021   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.785 -10.792   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.452 -10.021   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.119 -10.792   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.786 -10.021   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.453 -10.792   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.913 -10.792   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.580 -10.021   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.247 -10.792   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.914 -10.021   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.581 -10.792   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.247 -10.021   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.914 -10.792   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.581 -10.021   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.248 -10.792   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2    3    5                                                       
CONECT    3    2    7   14    4                                             
CONECT    4    3    6                                                       
CONECT    5    2    8                                                       
CONECT    6    4   19                                                       
CONECT    7    3   40                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   15   18    1                                             
CONECT   14    3                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13                                                            
CONECT   19    6   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   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   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40    7   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  122    0
END
Download

3D PDB for HMDB0112559 (PS(20:1(11Z)/22:1(13Z)))

COMPND    HMDB0112559
HETATM    1  C1  UNL     1       0.374  10.088  -0.626  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.765   9.775   0.781  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.553   8.488   0.926  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.698   7.361   0.425  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.381   6.005   0.552  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.413   4.943   0.057  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.011   3.538   0.189  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.016   2.509  -0.249  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.326   2.629  -1.664  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.326   1.683  -2.580  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.018   0.288  -2.359  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.951  -0.396  -3.177  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.380  -0.259  -3.307  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.141   0.910  -3.644  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.353   2.101  -2.820  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.123   2.020  -1.571  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.684   1.244  -0.400  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.764   1.362   0.728  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.149   0.734   1.929  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.099   0.580   3.103  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.180  -0.456   2.685  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.412  -1.704   2.366  1.00  0.00           C  
HETATM   23  O1  UNL     1       5.035  -1.877   1.195  1.00  0.00           O  
HETATM   24  O2  UNL     1       5.118  -2.627   3.338  1.00  0.00           O  
HETATM   25  C23 UNL     1       4.311  -3.778   3.001  1.00  0.00           C  
HETATM   26  C24 UNL     1       3.022  -3.645   3.735  1.00  0.00           C  
HETATM   27  O3  UNL     1       2.067  -4.599   3.737  1.00  0.00           O  
HETATM   28  C25 UNL     1       1.907  -5.797   4.326  1.00  0.00           C  
HETATM   29  O4  UNL     1       2.829  -6.196   5.112  1.00  0.00           O  
HETATM   30  C26 UNL     1       0.741  -6.676   4.128  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.357  -6.098   3.306  1.00  0.00           C  
HETATM   32  C28 UNL     1       0.023  -5.719   1.911  1.00  0.00           C  
HETATM   33  C29 UNL     1      -1.262  -5.150   1.225  1.00  0.00           C  
HETATM   34  C30 UNL     1      -0.920  -4.727  -0.158  1.00  0.00           C  
HETATM   35  C31 UNL     1      -1.975  -4.210  -1.031  1.00  0.00           C  
HETATM   36  C32 UNL     1      -2.747  -3.002  -0.773  1.00  0.00           C  
HETATM   37  C33 UNL     1      -3.638  -2.884   0.399  1.00  0.00           C  
HETATM   38  C34 UNL     1      -4.363  -1.510   0.401  1.00  0.00           C  
HETATM   39  C35 UNL     1      -5.143  -1.289  -0.800  1.00  0.00           C  
HETATM   40  C36 UNL     1      -4.898  -0.250  -1.629  1.00  0.00           C  
HETATM   41  C37 UNL     1      -3.833   0.679  -1.335  1.00  0.00           C  
HETATM   42  C38 UNL     1      -4.069   2.098  -1.084  1.00  0.00           C  
HETATM   43  C39 UNL     1      -4.583   3.031  -2.103  1.00  0.00           C  
HETATM   44  C40 UNL     1      -5.904   2.841  -2.706  1.00  0.00           C  
HETATM   45  C41 UNL     1      -6.361   3.767  -3.772  1.00  0.00           C  
HETATM   46  C42 UNL     1      -6.506   5.201  -3.581  1.00  0.00           C  
HETATM   47  C43 UNL     1      -5.355   6.081  -3.323  1.00  0.00           C  
HETATM   48  C44 UNL     1      -5.845   7.556  -3.196  1.00  0.00           C  
HETATM   49  C45 UNL     1       5.035  -5.056   3.087  1.00  0.00           C  
HETATM   50  O5  UNL     1       4.214  -6.044   2.598  1.00  0.00           O  
HETATM   51  P1  UNL     1       4.817  -7.579   2.516  1.00  0.00           P  
HETATM   52  O6  UNL     1       6.314  -7.504   2.244  1.00  0.00           O  
HETATM   53  O7  UNL     1       4.643  -8.356   3.990  1.00  0.00           O  
HETATM   54  O8  UNL     1       4.143  -8.477   1.248  1.00  0.00           O  
HETATM   55  C46 UNL     1       4.370  -7.886   0.025  1.00  0.00           C  
HETATM   56  C47 UNL     1       3.778  -8.606  -1.153  1.00  0.00           C  
HETATM   57  N1  UNL     1       4.119  -7.856  -2.377  1.00  0.00           N  
HETATM   58  C48 UNL     1       2.295  -8.619  -1.069  1.00  0.00           C  
HETATM   59  O9  UNL     1       1.607  -8.007  -1.944  1.00  0.00           O  
HETATM   60  O10 UNL     1       1.591  -9.260  -0.088  1.00  0.00           O  
HETATM   61  H1  UNL     1      -0.545   9.563  -0.950  1.00  0.00           H  
HETATM   62  H2  UNL     1       1.224   9.992  -1.338  1.00  0.00           H  
HETATM   63  H3  UNL     1       0.111  11.186  -0.636  1.00  0.00           H  
HETATM   64  H4  UNL     1      -0.181   9.719   1.385  1.00  0.00           H  
HETATM   65  H5  UNL     1       1.345  10.605   1.212  1.00  0.00           H  
HETATM   66  H6  UNL     1       2.512   8.584   0.397  1.00  0.00           H  
HETATM   67  H7  UNL     1       1.762   8.385   2.023  1.00  0.00           H  
HETATM   68  H8  UNL     1      -0.242   7.335   0.992  1.00  0.00           H  
HETATM   69  H9  UNL     1       0.493   7.573  -0.652  1.00  0.00           H  
HETATM   70  H10 UNL     1       1.646   5.862   1.611  1.00  0.00           H  
HETATM   71  H11 UNL     1       2.301   6.030  -0.056  1.00  0.00           H  
HETATM   72  H12 UNL     1      -0.504   5.017   0.655  1.00  0.00           H  
HETATM   73  H13 UNL     1       0.239   5.188  -1.022  1.00  0.00           H  
HETATM   74  H14 UNL     1       1.355   3.423   1.220  1.00  0.00           H  
HETATM   75  H15 UNL     1       1.916   3.509  -0.476  1.00  0.00           H  
HETATM   76  H16 UNL     1      -0.957   2.786   0.338  1.00  0.00           H  
HETATM   77  H17 UNL     1       0.234   1.504   0.128  1.00  0.00           H  
HETATM   78  H18 UNL     1      -0.597   3.671  -1.993  1.00  0.00           H  
HETATM   79  H19 UNL     1      -0.598   2.032  -3.624  1.00  0.00           H  
HETATM   80  H20 UNL     1      -1.014  -0.330  -2.337  1.00  0.00           H  
HETATM   81  H21 UNL     1       0.338   0.183  -1.273  1.00  0.00           H  
HETATM   82  H22 UNL     1       0.786  -1.568  -3.045  1.00  0.00           H  
HETATM   83  H23 UNL     1       0.529  -0.365  -4.299  1.00  0.00           H  
HETATM   84  H24 UNL     1       2.904  -0.781  -2.415  1.00  0.00           H  
HETATM   85  H25 UNL     1       2.722  -1.089  -4.129  1.00  0.00           H  
HETATM   86  H26 UNL     1       2.704   1.309  -4.646  1.00  0.00           H  
HETATM   87  H27 UNL     1       4.202   0.561  -4.028  1.00  0.00           H  
HETATM   88  H28 UNL     1       3.828   2.883  -3.521  1.00  0.00           H  
HETATM   89  H29 UNL     1       2.365   2.570  -2.585  1.00  0.00           H  
HETATM   90  H30 UNL     1       4.222   3.115  -1.213  1.00  0.00           H  
HETATM   91  H31 UNL     1       5.222   1.729  -1.800  1.00  0.00           H  
HETATM   92  H32 UNL     1       2.683   1.356  -0.018  1.00  0.00           H  
HETATM   93  H33 UNL     1       3.761   0.138  -0.696  1.00  0.00           H  
HETATM   94  H34 UNL     1       5.640   0.822   0.335  1.00  0.00           H  
HETATM   95  H35 UNL     1       4.922   2.444   0.865  1.00  0.00           H  
HETATM   96  H36 UNL     1       3.361   1.462   2.309  1.00  0.00           H  
HETATM   97  H37 UNL     1       3.594  -0.170   1.674  1.00  0.00           H  
HETATM   98  H38 UNL     1       4.550   0.259   3.974  1.00  0.00           H  
HETATM   99  H39 UNL     1       5.619   1.516   3.255  1.00  0.00           H  
HETATM  100  H40 UNL     1       6.789  -0.635   3.556  1.00  0.00           H  
HETATM  101  H41 UNL     1       6.727  -0.039   1.864  1.00  0.00           H  
HETATM  102  H42 UNL     1       4.042  -3.645   1.903  1.00  0.00           H  
HETATM  103  H43 UNL     1       2.530  -2.678   3.350  1.00  0.00           H  
HETATM  104  H44 UNL     1       3.248  -3.300   4.824  1.00  0.00           H  
HETATM  105  H45 UNL     1       1.023  -7.665   3.693  1.00  0.00           H  
HETATM  106  H46 UNL     1       0.275  -6.944   5.122  1.00  0.00           H  
HETATM  107  H47 UNL     1      -1.160  -6.862   3.237  1.00  0.00           H  
HETATM  108  H48 UNL     1      -0.827  -5.206   3.784  1.00  0.00           H  
HETATM  109  H49 UNL     1       0.708  -4.873   1.920  1.00  0.00           H  
HETATM  110  H50 UNL     1       0.404  -6.568   1.318  1.00  0.00           H  
HETATM  111  H51 UNL     1      -1.639  -4.367   1.868  1.00  0.00           H  
HETATM  112  H52 UNL     1      -1.982  -5.987   1.238  1.00  0.00           H  
HETATM  113  H53 UNL     1      -0.014  -4.009  -0.128  1.00  0.00           H  
HETATM  114  H54 UNL     1      -0.406  -5.633  -0.651  1.00  0.00           H  
HETATM  115  H55 UNL     1      -2.709  -5.077  -1.202  1.00  0.00           H  
HETATM  116  H56 UNL     1      -1.509  -4.122  -2.094  1.00  0.00           H  
HETATM  117  H57 UNL     1      -3.450  -2.881  -1.685  1.00  0.00           H  
HETATM  118  H58 UNL     1      -2.091  -2.072  -0.884  1.00  0.00           H  
HETATM  119  H59 UNL     1      -4.407  -3.651   0.469  1.00  0.00           H  
HETATM  120  H60 UNL     1      -3.064  -2.860   1.345  1.00  0.00           H  
HETATM  121  H61 UNL     1      -5.137  -1.611   1.249  1.00  0.00           H  
HETATM  122  H62 UNL     1      -3.676  -0.772   0.757  1.00  0.00           H  
HETATM  123  H63 UNL     1      -5.953  -1.984  -1.040  1.00  0.00           H  
HETATM  124  H64 UNL     1      -5.540  -0.204  -2.519  1.00  0.00           H  
HETATM  125  H65 UNL     1      -3.188   0.674  -2.325  1.00  0.00           H  
HETATM  126  H66 UNL     1      -3.053   0.302  -0.623  1.00  0.00           H  
HETATM  127  H67 UNL     1      -3.064   2.541  -0.748  1.00  0.00           H  
HETATM  128  H68 UNL     1      -4.710   2.259  -0.144  1.00  0.00           H  
HETATM  129  H69 UNL     1      -4.665   4.034  -1.524  1.00  0.00           H  
HETATM  130  H70 UNL     1      -3.775   3.277  -2.850  1.00  0.00           H  
HETATM  131  H71 UNL     1      -5.947   1.794  -3.130  1.00  0.00           H  
HETATM  132  H72 UNL     1      -6.703   2.779  -1.890  1.00  0.00           H  
HETATM  133  H73 UNL     1      -5.718   3.587  -4.708  1.00  0.00           H  
HETATM  134  H74 UNL     1      -7.360   3.310  -4.137  1.00  0.00           H  
HETATM  135  H75 UNL     1      -7.348   5.412  -2.829  1.00  0.00           H  
HETATM  136  H76 UNL     1      -7.001   5.614  -4.535  1.00  0.00           H  
HETATM  137  H77 UNL     1      -4.695   6.146  -4.247  1.00  0.00           H  
HETATM  138  H78 UNL     1      -4.696   5.923  -2.496  1.00  0.00           H  
HETATM  139  H79 UNL     1      -6.224   7.813  -4.188  1.00  0.00           H  
HETATM  140  H80 UNL     1      -5.005   8.209  -2.945  1.00  0.00           H  
HETATM  141  H81 UNL     1      -6.595   7.640  -2.397  1.00  0.00           H  
HETATM  142  H82 UNL     1       5.989  -5.032   2.514  1.00  0.00           H  
HETATM  143  H83 UNL     1       5.266  -5.308   4.161  1.00  0.00           H  
HETATM  144  H84 UNL     1       3.950  -9.052   3.946  1.00  0.00           H  
HETATM  145  H85 UNL     1       4.115  -6.809  -0.029  1.00  0.00           H  
HETATM  146  H86 UNL     1       5.492  -7.928  -0.130  1.00  0.00           H  
HETATM  147  H87 UNL     1       4.197  -9.617  -1.295  1.00  0.00           H  
HETATM  148  H88 UNL     1       3.311  -7.207  -2.613  1.00  0.00           H  
HETATM  149  H89 UNL     1       4.944  -7.244  -2.190  1.00  0.00           H  
HETATM  150  H90 UNL     1       1.977  -9.591   0.784  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6   70   71
CONECT    6    7   72   73
CONECT    7    8   74   75
CONECT    8    9   76   77
CONECT    9   10   10   78
CONECT   10   11   79
CONECT   11   12   80   81
CONECT   12   13   82   83
CONECT   13   14   84   85
CONECT   14   15   86   87
CONECT   15   16   88   89
CONECT   16   17   90   91
CONECT   17   18   92   93
CONECT   18   19   94   95
CONECT   19   20   96   97
CONECT   20   21   98   99
CONECT   21   22  100  101
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   49  102
CONECT   26   27  103  104
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31  105  106
CONECT   31   32  107  108
CONECT   32   33  109  110
CONECT   33   34  111  112
CONECT   34   35  113  114
CONECT   35   36  115  116
CONECT   36   37  117  118
CONECT   37   38  119  120
CONECT   38   39  121  122
CONECT   39   40   40  123
CONECT   40   41  124
CONECT   41   42  125  126
CONECT   42   43  127  128
CONECT   43   44  129  130
CONECT   44   45  131  132
CONECT   45   46  133  134
CONECT   46   47  135  136
CONECT   47   48  137  138
CONECT   48  139  140  141
CONECT   49   50  142  143
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53  144
CONECT   54   55
CONECT   55   56  145  146
CONECT   56   57   58  147
CONECT   57  148  149
CONECT   58   59   59   60
CONECT   60  150
END
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SMILES for HMDB0112559 (PS(20:1(11Z)/22:1(13Z)))

[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)C(O)=O
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INCHI for HMDB0112559 (PS(20:1(11Z)/22:1(13Z)))

InChI=1S/C48H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17-20,44-45H,3-16,21-43,49H2,1-2H3,(H,52,53)(H,54,55)/b19-17-,20-18-/t44-,45+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-eicosenoyl-2-erucoyl-sn-glycero-3-phosphoserine SMPDB, HMDB
PS(20:1/22:1) SMPDB, HMDB
PS(20:1n9/22:1n9) SMPDB, HMDB
PS(20:1w9/22:1w9) SMPDB, HMDB
PS(42:2) SMPDB, HMDB
Pser(20:1(11Z)/22:1(13Z)) SMPDB, HMDB
Pser(20:1/22:1) SMPDB, HMDB
Pser(20:1n9/22:1n9) SMPDB, HMDB
Pser(20:1w9/22:1w9) SMPDB, HMDB
Pser(42:2) SMPDB, HMDB
Phosphatidylserine(20:1(11Z)/22:1(13Z)) SMPDB, HMDB
Phosphatidylserine(20:1/22:1) SMPDB, HMDB
Phosphatidylserine(20:1n9/22:1n9) SMPDB, HMDB
Phosphatidylserine(20:1w9/22:1w9) SMPDB, HMDB
Phosphatidylserine(42:2)SMPDB, HMDB
PS(20:1(11Z)/22:1(13Z))SMPDB
Phosphatidylserine(20:1/22:1)Lipid Annotator
PS(42:2)Lipid Annotator
1-eicosenoyl-2-erucoyl-sn-glycero-3-phosphoserineLipid Annotator
PSer(20:1/22:1)Lipid Annotator
PSer(42:2)Lipid Annotator
1-(11-eicosenoyl)-2-(13Z-docosenoyl)-sn-glycero-3-phosphoserineLipid Annotator, HMDB
PS(20:1/22:1)Lipid Annotator
(2S)-2-amino-3-({[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(11Z)-icos-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoateGenerator, HMDB
Chemical FormulaC48H90NO10P
Average Molecular Weight872.219
Monoisotopic Molecular Weight871.6302351
IUPAC Name(2S)-2-amino-3-({[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(11Z)-icos-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid
Traditional Name(2S)-2-amino-3-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(11Z)-icos-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)C(O)=O
InChI Identifier
InChI=1S/C48H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17-20,44-45H,3-16,21-43,49H2,1-2H3,(H,52,53)(H,54,55)/b19-17-,20-18-/t44-,45+/m1/s1
InChI KeyUTLRUVLRAINUJP-ZQHRCYGPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylserines. These are glycerophosphoserines in which two fatty acids are bonded to the glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoserines
Direct ParentPhosphatidylserines
Alternative Parents
Substituents
  • Diacyl-glycerol-3-phosphoserine
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • L-alpha-amino acid
  • Tricarboxylic acid or derivatives
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Amino acid
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Carboxylic acid
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Carbonyl group
  • Organic oxide
  • Primary amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateSolid
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
logP5.69ALOGPS
logP13.22ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)1.47ChemAxon
pKa (Strongest Basic)9.38ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area171.68 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity245.08 m³·mol⁻¹ChemAxon
Polarizability106.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+321.57431661259
DarkChem[M-H]-306.34331661259
DeepCCS[M+H]+307.44730932474
DeepCCS[M-H]-305.05230932474
DeepCCS[M-2H]-338.10230932474
DeepCCS[M+Na]+313.3630932474
AllCCS[M+H]+308.432859911
AllCCS[M+H-H2O]+308.532859911
AllCCS[M+NH4]+308.332859911
AllCCS[M+Na]+308.232859911
AllCCS[M-H]-297.232859911
AllCCS[M+Na-2H]-303.532859911
AllCCS[M+HCOO]-310.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PS(20:1(11Z)/22:1(13Z))[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)C(O)=O5560.3Standard polar33892256
PS(20:1(11Z)/22:1(13Z))[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)C(O)=O5140.3Standard non polar33892256
PS(20:1(11Z)/22:1(13Z))[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)C(O)=O6165.6Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(20:1(11Z)/22:1(13Z)) 10V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(20:1(11Z)/22:1(13Z)) 20V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(20:1(11Z)/22:1(13Z)) 40V, Positive-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(20:1(11Z)/22:1(13Z)) 10V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(20:1(11Z)/22:1(13Z)) 20V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(20:1(11Z)/22:1(13Z)) 40V, Negative-QTOFNot Available2020-06-30Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(20:1(11Z)/22:1(13Z)) 10V, Positive-QTOFsplash10-052f-0000000090-62a7928096eb3dcd4abf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(20:1(11Z)/22:1(13Z)) 20V, Positive-QTOFsplash10-0006-0000000090-69290cc0a79855cdf0d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(20:1(11Z)/22:1(13Z)) 40V, Positive-QTOFsplash10-0a4i-0090001330-008755845863676fcb8d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(20:1(11Z)/22:1(13Z)) 10V, Negative-QTOFsplash10-00di-0000000090-126ca8f55fad1c88ce7d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(20:1(11Z)/22:1(13Z)) 20V, Negative-QTOFsplash10-00di-0000000190-5dc2418cad61d4d72dbf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(20:1(11Z)/22:1(13Z)) 40V, Negative-QTOFsplash10-05gs-0007900530-4320ad5b275fc617fec52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(20:1(11Z)/22:1(13Z)) 10V, Positive-QTOFsplash10-00di-0000001090-ad5e8c124b7b5cf2996c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(20:1(11Z)/22:1(13Z)) 20V, Positive-QTOFsplash10-0080-0003069160-d05f9fa4f8ab4b22f0162021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(20:1(11Z)/22:1(13Z)) 40V, Positive-QTOFsplash10-0019-0003069110-b9d2ca217be119c4e43b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(20:1(11Z)/22:1(13Z)) 10V, Positive-QTOFsplash10-0056-0000009990-c827d166d5fb95fce5502021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(20:1(11Z)/22:1(13Z)) 20V, Positive-QTOFsplash10-002o-0900009990-ddc61fdae6c20eeeb5c62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(20:1(11Z)/22:1(13Z)) 40V, Positive-QTOFsplash10-002o-0900009990-ddc61fdae6c20eeeb5c62021-09-25Wishart 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 Compound131819809
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available