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Showing metabocard for PS(22:2(13Z,16Z)/16:1(9Z)) (HMDB0112765)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-08 19:38:48 UTC
Update Date2022-11-30 19:24:41 UTC
HMDB IDHMDB0112765
Secondary Accession NumbersNone
Metabolite Identification
Common NamePS(22:2(13Z,16Z)/16:1(9Z))
DescriptionPS(22:2(13Z,16Z)/16:1(9Z)) 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(22:2(13Z,16Z)/16:1(9Z)), in particular, consists of one chain of docosadienoic acid at the C-1 position and one chain of palmitoleic 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?1563873291
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0112765 (PS(22:2(13Z,16Z)/16:1(9Z)))

PS(22:2(13Z,16Z)/16:1(9Z))
  Mrv1652309151723162D          

 58 57  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
   14.0605   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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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   11.2039   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4898   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6658   -4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6984   -4.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3122   -6.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5981   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8839   -5.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7415   -5.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0273   -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
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  3 14  1  1  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6 19  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
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 13  1  1  6  0  0  0
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 55 56  1  0  0  0  0
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 57 58  1  0  0  0  0
M  END
Download

3D MOL for HMDB0112765 (PS(22:2(13Z,16Z)/16:1(9Z)))

HMDB0112765
     RDKit          3D
PS(22:2(13Z,16Z)/16:1(9Z))
136135  0  0  0  0  0  0  0  0999 V2000
   -4.1635    2.0968   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    1.6566    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    0.2009   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -0.7017    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -2.1602   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801   -3.0338    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5274   -3.9320    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926   -4.3153    2.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -5.7759    1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863   -6.4391    1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -5.9548    1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -6.4620    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -5.8708   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850   -4.4300   -1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -4.0192   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427   -4.3784   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758   -3.8398   -1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -4.0912   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6330   -3.3352    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -3.3471    1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -2.5694    2.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -2.5384    3.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172   -3.4236    4.1614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2881   -1.4569    3.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -1.1784    3.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    0.2053    3.4717 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6993    0.3802    4.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    1.4821    3.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659    1.5470    4.7247 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1104    2.9018    5.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497    0.4269    5.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1760    1.1489    3.7305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657    1.9536    4.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4315    1.5842    3.1143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5783    2.4329    3.3915 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8537    0.1910    3.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0257   -0.1187    3.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443   -0.8408    3.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538    0.0839    2.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    0.8407    1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    1.5022    1.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    0.6886   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    0.2261   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    0.9254   -1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    1.7305   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    3.0909   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    3.9863   -1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2012    4.1420   -2.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185    4.8786   -3.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799    5.5089   -4.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133    5.6293   -3.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470    5.0197   -5.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645    5.1412   -5.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324    4.3952   -3.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8855    4.4803   -3.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046    3.6878   -2.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400    3.0651   -1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0759    2.2969   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4107    1.3774   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    2.2588   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827    1.8450    1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143    0.0102    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    0.0853   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620   -0.5091   -0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1647   -0.5793    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100   -2.2544   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -2.2972    0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3493   -2.8630   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4938   -4.5037    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5904   -3.7240    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135   -4.1235    3.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999   -6.3597    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865   -7.5660    1.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222   -6.3557    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -4.8690    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -7.5850    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528   -6.4299    0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949   -6.1200   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -6.4396   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   -4.1222   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519   -3.8078   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -2.8873   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -4.3608   -2.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752   -4.2398   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829   -5.5273   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105   -2.7361   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830   -4.3099   -2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1317   -3.9367   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930   -5.1975   -0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -3.6723    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651   -2.2563   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -4.3460    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0112765 (PS(22:2(13Z,16Z)/16:1(9Z)))

PS(22:2(13Z,16Z)/16:1(9Z))
  Mrv1652309151723162D          

 58 57  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
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   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
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 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0112765

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,40-41H,3-10,12,15,19-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,16-14-,18-17-/t40-,41+/m1/s1

> <INCHI_KEY>
NEIWDKNMKGQQHO-FQQDVVKSSA-N

> <FORMULA>
C44H80NO10P

> <MOLECULAR_WEIGHT>
814.095

> <EXACT_MASS>
813.551984778

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.07893719255999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-({[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
11.07515378556594

> <ALOGPS_LOGS>
-7.12

> <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>
227.78960000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0112765 (PS(22:2(13Z,16Z)/16:1(9Z)))

HMDB0112765
     RDKit          3D
PS(22:2(13Z,16Z)/16:1(9Z))
136135  0  0  0  0  0  0  0  0999 V2000
   -4.1635    2.0968   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    1.6566    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    0.2009   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -0.7017    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150   -2.1602   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4801   -3.0338    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5274   -3.9320    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926   -4.3153    2.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2379   -5.7759    1.9466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1863   -6.4391    1.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -5.9548    1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -6.4620    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -5.8708   -1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850   -4.4300   -1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0112765 (PS(22:2(13Z,16Z)/16:1(9Z)))

HEADER    PROTEIN                                 15-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PS(22:2(13Z,16Z)/16:1(9Z))                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-17         0                                  
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HETATM   39  C   UNK     0       3.170  -8.568   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.837  -7.797   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.504  -8.568   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      30.449 -10.792   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      30.449 -12.232   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      29.116 -10.021   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.783 -10.792   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.450 -10.021   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.117 -10.792   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.784 -10.021   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.451 -10.792   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.118 -10.021   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.785 -10.792   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.245 -10.792   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.912 -10.021   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.579 -10.792   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.246 -10.021   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.913 -10.792   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.580 -10.021   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.247 -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   42                                                       
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   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42    7   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   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                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  114    0
END
Download

3D PDB for HMDB0112765 (PS(22:2(13Z,16Z)/16:1(9Z)))

COMPND    HMDB0112765
HETATM    1  C1  UNL     1      -4.164   2.097  -0.812  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.020   1.657   0.041  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.635   0.201  -0.169  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.785  -0.702   0.113  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.315  -2.160  -0.093  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.480  -3.034   0.167  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.527  -3.932   1.079  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.493  -4.315   2.048  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.238  -5.776   1.947  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.186  -6.439   1.722  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.835  -5.955   1.483  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.318  -6.462   0.120  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.005  -5.871  -1.039  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.785  -4.430  -1.323  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.534  -4.019  -1.872  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.743  -4.378  -1.091  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.976  -3.840  -1.797  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.267  -4.091  -1.144  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.633  -3.335   0.064  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.670  -3.347   1.170  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.283  -2.569   2.395  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.122  -2.538   3.351  1.00  0.00           C  
HETATM   23  O1  UNL     1       2.917  -3.424   4.161  1.00  0.00           O  
HETATM   24  O2  UNL     1       2.288  -1.457   3.263  1.00  0.00           O  
HETATM   25  C23 UNL     1       1.136  -1.178   3.985  1.00  0.00           C  
HETATM   26  C24 UNL     1       0.592   0.205   3.472  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.699   0.380   4.195  1.00  0.00           C  
HETATM   28  O3  UNL     1      -1.426   1.482   3.835  1.00  0.00           O  
HETATM   29  P1  UNL     1      -2.866   1.547   4.725  1.00  0.00           P  
HETATM   30  O4  UNL     1      -3.110   2.902   5.317  1.00  0.00           O  
HETATM   31  O5  UNL     1      -2.750   0.427   5.993  1.00  0.00           O  
HETATM   32  O6  UNL     1      -4.176   1.149   3.730  1.00  0.00           O  
HETATM   33  C26 UNL     1      -5.266   1.954   4.002  1.00  0.00           C  
HETATM   34  C27 UNL     1      -6.432   1.584   3.114  1.00  0.00           C  
HETATM   35  N1  UNL     1      -7.578   2.433   3.392  1.00  0.00           N  
HETATM   36  C28 UNL     1      -6.854   0.191   3.346  1.00  0.00           C  
HETATM   37  O7  UNL     1      -8.026  -0.119   3.684  1.00  0.00           O  
HETATM   38  O8  UNL     1      -5.944  -0.841   3.192  1.00  0.00           O  
HETATM   39  O9  UNL     1       0.454   0.084   2.067  1.00  0.00           O  
HETATM   40  C29 UNL     1       1.384   0.841   1.264  1.00  0.00           C  
HETATM   41  O10 UNL     1       2.169   1.502   1.898  1.00  0.00           O  
HETATM   42  C30 UNL     1       1.245   0.689  -0.190  1.00  0.00           C  
HETATM   43  C31 UNL     1       2.382   0.226  -0.970  1.00  0.00           C  
HETATM   44  C32 UNL     1       3.580   0.925  -1.366  1.00  0.00           C  
HETATM   45  C33 UNL     1       4.432   1.730  -0.491  1.00  0.00           C  
HETATM   46  C34 UNL     1       3.932   3.091  -0.153  1.00  0.00           C  
HETATM   47  C35 UNL     1       3.861   3.986  -1.452  1.00  0.00           C  
HETATM   48  C36 UNL     1       5.201   4.142  -2.006  1.00  0.00           C  
HETATM   49  C37 UNL     1       5.519   4.879  -3.193  1.00  0.00           C  
HETATM   50  C38 UNL     1       4.780   5.509  -4.027  1.00  0.00           C  
HETATM   51  C39 UNL     1       3.313   5.629  -3.952  1.00  0.00           C  
HETATM   52  C40 UNL     1       2.647   5.020  -5.166  1.00  0.00           C  
HETATM   53  C41 UNL     1       1.165   5.141  -5.088  1.00  0.00           C  
HETATM   54  C42 UNL     1       0.632   4.395  -3.909  1.00  0.00           C  
HETATM   55  C43 UNL     1      -0.886   4.480  -3.818  1.00  0.00           C  
HETATM   56  C44 UNL     1      -1.305   3.688  -2.605  1.00  0.00           C  
HETATM   57  H1  UNL     1      -3.940   3.065  -1.280  1.00  0.00           H  
HETATM   58  H2  UNL     1      -5.076   2.297  -0.169  1.00  0.00           H  
HETATM   59  H3  UNL     1      -4.411   1.377  -1.603  1.00  0.00           H  
HETATM   60  H4  UNL     1      -2.131   2.259  -0.220  1.00  0.00           H  
HETATM   61  H5  UNL     1      -3.283   1.845   1.115  1.00  0.00           H  
HETATM   62  H6  UNL     1      -1.814   0.010   0.560  1.00  0.00           H  
HETATM   63  H7  UNL     1      -2.291   0.085  -1.196  1.00  0.00           H  
HETATM   64  H8  UNL     1      -4.562  -0.509  -0.652  1.00  0.00           H  
HETATM   65  H9  UNL     1      -4.165  -0.579   1.142  1.00  0.00           H  
HETATM   66  H10 UNL     1      -3.010  -2.254  -1.148  1.00  0.00           H  
HETATM   67  H11 UNL     1      -2.475  -2.297   0.601  1.00  0.00           H  
HETATM   68  H12 UNL     1      -5.349  -2.863  -0.497  1.00  0.00           H  
HETATM   69  H13 UNL     1      -5.494  -4.504   1.148  1.00  0.00           H  
HETATM   70  H14 UNL     1      -2.590  -3.724   1.957  1.00  0.00           H  
HETATM   71  H15 UNL     1      -3.913  -4.123   3.079  1.00  0.00           H  
HETATM   72  H16 UNL     1      -4.200  -6.360   2.110  1.00  0.00           H  
HETATM   73  H17 UNL     1      -2.286  -7.566   1.698  1.00  0.00           H  
HETATM   74  H18 UNL     1      -0.122  -6.356   2.236  1.00  0.00           H  
HETATM   75  H19 UNL     1      -0.751  -4.869   1.456  1.00  0.00           H  
HETATM   76  H20 UNL     1      -0.559  -7.585   0.075  1.00  0.00           H  
HETATM   77  H21 UNL     1       0.753  -6.430   0.196  1.00  0.00           H  
HETATM   78  H22 UNL     1      -2.095  -6.120  -0.975  1.00  0.00           H  
HETATM   79  H23 UNL     1      -0.667  -6.440  -1.952  1.00  0.00           H  
HETATM   80  H24 UNL     1      -1.557  -4.122  -2.081  1.00  0.00           H  
HETATM   81  H25 UNL     1      -0.952  -3.808  -0.400  1.00  0.00           H  
HETATM   82  H26 UNL     1       0.467  -2.887  -2.005  1.00  0.00           H  
HETATM   83  H27 UNL     1       0.632  -4.361  -2.955  1.00  0.00           H  
HETATM   84  H28 UNL     1       1.675  -4.240  -0.059  1.00  0.00           H  
HETATM   85  H29 UNL     1       1.883  -5.527  -1.256  1.00  0.00           H  
HETATM   86  H30 UNL     1       2.811  -2.736  -1.936  1.00  0.00           H  
HETATM   87  H31 UNL     1       2.983  -4.310  -2.803  1.00  0.00           H  
HETATM   88  H32 UNL     1       5.132  -3.937  -1.884  1.00  0.00           H  
HETATM   89  H33 UNL     1       4.393  -5.197  -0.899  1.00  0.00           H  
HETATM   90  H34 UNL     1       5.661  -3.672   0.444  1.00  0.00           H  
HETATM   91  H35 UNL     1       4.865  -2.256  -0.220  1.00  0.00           H  
HETATM   92  H36 UNL     1       3.417  -4.346   1.495  1.00  0.00           H  
HETATM   93  H37 UNL     1       2.787  -2.708   0.920  1.00  0.00           H  
HETATM   94  H38 UNL     1       4.544  -1.589   1.998  1.00  0.00           H  
HETATM   95  H39 UNL     1       5.095  -3.140   2.825  1.00  0.00           H  
HETATM   96  H40 UNL     1       1.386  -1.002   5.037  1.00  0.00           H  
HETATM   97  H41 UNL     1       0.336  -1.911   3.879  1.00  0.00           H  
HETATM   98  H42 UNL     1       1.372   0.915   3.756  1.00  0.00           H  
HETATM   99  H43 UNL     1      -1.277  -0.575   4.101  1.00  0.00           H  
HETATM  100  H44 UNL     1      -0.439   0.504   5.280  1.00  0.00           H  
HETATM  101  H45 UNL     1      -2.064   0.691   6.638  1.00  0.00           H  
HETATM  102  H46 UNL     1      -5.049   3.031   3.829  1.00  0.00           H  
HETATM  103  H47 UNL     1      -5.539   1.787   5.063  1.00  0.00           H  
HETATM  104  H48 UNL     1      -6.149   1.751   2.062  1.00  0.00           H  
HETATM  105  H49 UNL     1      -7.379   3.430   3.209  1.00  0.00           H  
HETATM  106  H50 UNL     1      -8.344   2.099   2.760  1.00  0.00           H  
HETATM  107  H51 UNL     1      -6.138  -1.799   3.386  1.00  0.00           H  
HETATM  108  H52 UNL     1       0.956   1.725  -0.586  1.00  0.00           H  
HETATM  109  H53 UNL     1       0.346   0.023  -0.408  1.00  0.00           H  
HETATM  110  H54 UNL     1       1.908  -0.213  -1.949  1.00  0.00           H  
HETATM  111  H55 UNL     1       2.739  -0.789  -0.491  1.00  0.00           H  
HETATM  112  H56 UNL     1       3.326   1.495  -2.336  1.00  0.00           H  
HETATM  113  H57 UNL     1       4.283   0.108  -1.820  1.00  0.00           H  
HETATM  114  H58 UNL     1       5.502   1.718  -0.804  1.00  0.00           H  
HETATM  115  H59 UNL     1       4.453   1.177   0.522  1.00  0.00           H  
HETATM  116  H60 UNL     1       2.861   3.049   0.114  1.00  0.00           H  
HETATM  117  H61 UNL     1       4.532   3.586   0.604  1.00  0.00           H  
HETATM  118  H62 UNL     1       3.516   4.950  -0.985  1.00  0.00           H  
HETATM  119  H63 UNL     1       3.102   3.463  -2.042  1.00  0.00           H  
HETATM  120  H64 UNL     1       5.767   3.120  -2.021  1.00  0.00           H  
HETATM  121  H65 UNL     1       5.817   4.630  -1.156  1.00  0.00           H  
HETATM  122  H66 UNL     1       6.641   4.932  -3.481  1.00  0.00           H  
HETATM  123  H67 UNL     1       5.279   6.027  -4.917  1.00  0.00           H  
HETATM  124  H68 UNL     1       2.827   5.521  -3.017  1.00  0.00           H  
HETATM  125  H69 UNL     1       3.146   6.769  -4.166  1.00  0.00           H  
HETATM  126  H70 UNL     1       2.883   3.941  -5.274  1.00  0.00           H  
HETATM  127  H71 UNL     1       3.083   5.527  -6.050  1.00  0.00           H  
HETATM  128  H72 UNL     1       0.758   4.637  -6.023  1.00  0.00           H  
HETATM  129  H73 UNL     1       0.818   6.212  -5.095  1.00  0.00           H  
HETATM  130  H74 UNL     1       0.841   3.299  -4.087  1.00  0.00           H  
HETATM  131  H75 UNL     1       1.064   4.745  -2.970  1.00  0.00           H  
HETATM  132  H76 UNL     1      -1.237   5.515  -3.762  1.00  0.00           H  
HETATM  133  H77 UNL     1      -1.294   3.928  -4.712  1.00  0.00           H  
HETATM  134  H78 UNL     1      -0.428   3.151  -2.212  1.00  0.00           H  
HETATM  135  H79 UNL     1      -2.153   3.005  -2.832  1.00  0.00           H  
HETATM  136  H80 UNL     1      -1.575   4.435  -1.818  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   62   63
CONECT    4    5   64   65
CONECT    5    6   66   67
CONECT    6    7    7   68
CONECT    7    8   69
CONECT    8    9   70   71
CONECT    9   10   10   72
CONECT   10   11   73
CONECT   11   12   74   75
CONECT   12   13   76   77
CONECT   13   14   78   79
CONECT   14   15   80   81
CONECT   15   16   82   83
CONECT   16   17   84   85
CONECT   17   18   86   87
CONECT   18   19   88   89
CONECT   19   20   90   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  114  115
CONECT   46   47  116  117
CONECT   47   48  118  119
CONECT   48   49  120  121
CONECT   49   50   50  122
CONECT   50   51  123
CONECT   51   52  124  125
CONECT   52   53  126  127
CONECT   53   54  128  129
CONECT   54   55  130  131
CONECT   55   56  132  133
CONECT   56  134  135  136
END
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SMILES for HMDB0112765 (PS(22:2(13Z,16Z)/16:1(9Z)))

[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)C(O)=O
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INCHI for HMDB0112765 (PS(22:2(13Z,16Z)/16:1(9Z)))

InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,40-41H,3-10,12,15,19-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,16-14-,18-17-/t40-,41+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Docosadienoyl-2-palmitoleoyl-sn-glycero-3-phosphoserineHMDB
PS(22:2/16:1)HMDB
PS(22:2N6/16:1N7)HMDB
PS(22:2W6/16:1W7)HMDB
PS(38:3)HMDB
pSer(22:2(13Z,16Z)/16:1(9Z))HMDB
pSer(22:2/16:1)HMDB
pSer(22:2n6/16:1n7)HMDB
pSer(22:2W6/16:1W7)HMDB
pSer(38:3)HMDB
Phosphatidylserine(22:2(13Z,16Z)/16:1(9Z))HMDB
Phosphatidylserine(22:2/16:1)HMDB
Phosphatidylserine(22:2n6/16:1n7)HMDB
Phosphatidylserine(22:2W6/16:1W7)HMDB
Phosphatidylserine(38:3)HMDB
1-(13Z,16Z-Docosadienoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoserineHMDB
1-docosadienoyl-2-palmitoleoyl-sn-glycero-3-phosphoserine SMPDB, HMDB
PS(22:2/16:1) SMPDB, HMDB
PS(22:2n6/16:1n7) SMPDB, HMDB
PS(22:2w6/16:1w7) SMPDB, HMDB
PS(38:3) SMPDB, HMDB
Pser(22:2(13Z,16Z)/16:1(9Z)) SMPDB, HMDB
Pser(22:2/16:1) SMPDB, HMDB
Pser(22:2n6/16:1n7) SMPDB, HMDB
Pser(22:2w6/16:1w7) SMPDB, HMDB
Pser(38:3) SMPDB, HMDB
Phosphatidylserine(22:2(13Z,16Z)/16:1(9Z)) SMPDB, HMDB
Phosphatidylserine(22:2/16:1) SMPDB, HMDB
Phosphatidylserine(22:2n6/16:1n7) SMPDB, HMDB
Phosphatidylserine(22:2w6/16:1w7) SMPDB, HMDB
PS(22:2(13Z,16Z)/16:1(9Z))SMPDB
Chemical FormulaC44H80NO10P
Average Molecular Weight814.095
Monoisotopic Molecular Weight813.551984778
IUPAC Name(2S)-2-amino-3-({[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)propanoic acid
Traditional Name(2S)-2-amino-3-{[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyloxy]-2-[(9Z)-hexadec-9-enoyloxy]propoxy(hydroxy)phosphoryl]oxy}propanoic acid
CAS Registry NumberNot Available
SMILES
[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)C(O)=O
InChI Identifier
InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,40-41H,3-10,12,15,19-39,45H2,1-2H3,(H,48,49)(H,50,51)/b13-11-,16-14-,18-17-/t40-,41+/m1/s1
InChI KeyNEIWDKNMKGQQHO-FQQDVVKSSA-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.
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 Descriptors
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
logP5.2ALOGPS
logP11.08ChemAxon
logS-7.1ALOGPS
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 Count43ChemAxon
Refractivity227.79 m³·mol⁻¹ChemAxon
Polarizability96.08 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]+302.75731661259
DarkChem[M-H]-288.84431661259
DeepCCS[M+H]+302.60430932474
DeepCCS[M-H]-300.65930932474
DeepCCS[M-2H]-333.930932474
DeepCCS[M+Na]+308.51830932474
AllCCS[M+H]+292.932859911
AllCCS[M+H-H2O]+292.932859911
AllCCS[M+NH4]+292.932859911
AllCCS[M+Na]+292.932859911
AllCCS[M-H]-286.332859911
AllCCS[M+Na-2H]-293.332859911
AllCCS[M+HCOO]-301.032859911

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, 2022.8.03 minutes32390414
Predicted by Siyang on May 30, 202230.4481 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.95 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5164.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid266.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid333.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid203.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1103.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1643.5 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 Acid1049.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)490.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid3259.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1143.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2722.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1237.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid703.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate363.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA470.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PS(22:2(13Z,16Z)/16:1(9Z))[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)C(O)=O5419.8Standard polar33892256
PS(22:2(13Z,16Z)/16:1(9Z))[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)C(O)=O4962.1Standard non polar33892256
PS(22:2(13Z,16Z)/16:1(9Z))[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)C(O)=O5728.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PS(22:2(13Z,16Z)/16:1(9Z)) GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PS(22:2(13Z,16Z)/16:1(9Z)) GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - PS(22:2(13Z,16Z)/16:1(9Z)) GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-19Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/16:1(9Z)) 10V, Negative-QTOFsplash10-03di-0000000090-54a78db9ba8da732cb532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/16:1(9Z)) 20V, Negative-QTOFsplash10-03di-0000000190-0a5b6329ace4b7f9ad112021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/16:1(9Z)) 40V, Negative-QTOFsplash10-0f9i-0149600640-2c757e995a4fa93521072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/16:1(9Z)) 10V, Positive-QTOFsplash10-000j-0000001690-11fd625f25691a00a8022021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/16:1(9Z)) 20V, Positive-QTOFsplash10-000i-0000000290-787026039b9f0f3de82b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/16:1(9Z)) 40V, Positive-QTOFsplash10-0a4i-0090003310-3837583932453b1d42232021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/16:1(9Z)) 10V, Positive-QTOFsplash10-03di-0000001090-d9f207476daa17cb34462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/16:1(9Z)) 20V, Positive-QTOFsplash10-01t9-0003339160-8a870c06d69fda6a864f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/16:1(9Z)) 40V, Positive-QTOFsplash10-004i-0003339110-efdc7134d6f957323a092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/16:1(9Z)) 10V, Positive-QTOFsplash10-00ji-0000009990-b29a7aa9d101aa900c6c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/16:1(9Z)) 20V, Positive-QTOFsplash10-00jo-0900009990-72948ff42ce4664295cc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(22:2(13Z,16Z)/16:1(9Z)) 40V, Positive-QTOFsplash10-00jo-0900009990-72948ff42ce4664295cc2021-09-24Wishart 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 ID74876208
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound52925873
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. van Engeland M, Nieland LJ, Ramaekers FC, Schutte B, Reutelingsperger CP: Annexin V-affinity assay: a review on an apoptosis detection system based on phosphatidylserine exposure. Cytometry. 1998 Jan 1;31(1):1-9. [PubMed:9450519 ]
  7. Vance JE, Tasseva G: Formation and function of phosphatidylserine and phosphatidylethanolamine in mammalian cells. Biochim Biophys Acta. 2013 Mar;1831(3):543-54. doi: 10.1016/j.bbalip.2012.08.016. Epub 2012 Aug 29. [PubMed:22960354 ]
  8. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  9. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
  10. Jean E. Vance (2008). Thematic Review Series: Glycerolipids. Phosphatidylserine and phosphatidylethanolamine in mammalian cells: two metabolically related aminophospholipids. The Journal of Lipid Research, 49, 1377-1387..