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Showing metabocard for PS(MonoMe(9,5)/MonoMe(11,5)) (HMDB0061630)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2014-04-11 22:15:42 UTC
Update Date2022-11-30 19:11:56 UTC
HMDB IDHMDB0061630
Secondary Accession Numbers
  • HMDB61630
Metabolite Identification
Common NamePS(MonoMe(9,5)/MonoMe(11,5))
DescriptionPS(MonoMe(9,5)/MonoMe(11,5)) is a phosphatidylserine (PS or GPSer). It is a glycerophospholipid in which a phosphorylserine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoserines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PS(MonoMe(9,5)/MonoMe(11,5)), in particular, consists of one chain of 10,13-epoxy-11-methyloctadeca-10,12-dienoic at the C-1 position and one chain of 12,15-epoxy-13-methyleicosa-12,14-dienoic at the C-2 position. The 10,13-epoxy-11-methyloctadeca-10,12-dienoic moiety is derived from fish oil, while the 12,15-epoxy-13-methyleicosa-12,14-dienoic moiety is derived from fish oil. Phosphatidylserine or 1,2-diacyl-sn-glycero-3-phospho-L-serine is distributed widely among animals, plants and microorganisms. It is usually less than 10% of the total phospholipids, the greatest concentration being in myelin from brain tissue. However, it may comprise 10 to 20 mol% of the total phospholipid in the plasma membrane and endoplasmic reticulum of the cell. Phosphatidylserine is an acidic (anionic) phospholipid with three ionizable groups, i.e. the phosphate moiety, the amino group and the carboxyl function. As with other acidic lipids, it exists in nature in salt form, but it has a high propensity to chelate to 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, especially during bone formation for example. As phosphatidylserine is located entirely on the inner monolayer surface of the plasma membrane (and of other cellular membranes) and it is the most abundant anionic phospholipids. Therefore phosphatidylseriine may make the largest contribution to interfacial effects in membranes involving non-specific electrostatic interactions. This normal distribution is disturbed during platelet activation and cellular apoptosis. In human plasma, 1-stearoyl-2-oleoyl and 1-stearoyl-2-arachidonoyl species predominate, but in brain (especially grey matter), retina and many other tissues 1-stearoyl-2-docosahexaenoyl species are very abundant. Indeed, the ratio of n-3 to n-6 fatty acids in brain phosphatidylserine is very much higher than in most other lipids. 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 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?1563866212
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061630 (PS(MonoMe(9,5)/MonoMe(11,5)))


  Mrv1652303032023572D          

 60 61  0  0  0  0            999 V2000
   -4.5506  -17.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9631  -16.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7836  -16.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2685  -17.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0890  -17.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5739  -17.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3944  -17.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4111  -16.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2285  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4873  -16.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018  -15.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162  -16.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9175  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3465  -16.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6661  -16.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4866  -16.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 46 36  1  0  0  0  0
 59 49  1  0  0  0  0
 60 55  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061630 (PS(MonoMe(9,5)/MonoMe(11,5)))

HMDB0061630
     RDKit          3D
PS(MonoMe(9,5)/MonoMe(11,5))
138139  0  0  0  0  0  0  0  0999 V2000
    4.3297   -5.6415   -1.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415   -6.6687   -1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176   -6.1631   -1.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592   -7.2179   -1.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4514   -6.7880   -2.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -5.5851   -1.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217   -5.6630   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -4.3826   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561   -3.9903    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -3.5513   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217   -2.0722   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547   -1.3672   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0134    0.0995   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439    0.8639    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    2.3089    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    3.1833    1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    3.4055    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    4.2856    2.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    4.6975    1.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888    3.6557    1.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    2.6700    2.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3114    2.6894    3.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    1.6625    2.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199    0.6347    3.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    0.5699    4.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    0.4486    4.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    0.3937    5.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    0.4604    6.9568 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2393    0.0636    4.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -0.0292    3.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396   -0.1412    3.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1227    0.8979    1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804    0.8301    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519    2.0540   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    2.0862   -1.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8010    3.2911   -2.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0596    3.7439   -3.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9608    3.6890   -4.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1162    4.1670   -5.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710    4.1743   -7.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    4.6647   -8.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5254    4.1196   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0765    3.3305   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9340    3.8348    0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427   -0.6638    2.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -0.7027    2.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7641   -1.5442   -3.0135 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618   -2.5390   -3.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978   -2.8203   -3.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -3.1132   -4.8044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9261   -4.3175   -2.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300   -6.1345   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -4.9234   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101   -5.0485   -2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434   -6.8645   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -7.6289   -1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -5.9385   -3.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153   -5.2188   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -7.4923   -0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -8.1733   -2.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -7.6257   -2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -6.4906   -3.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670   -6.5797    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5193   -4.8171    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615   -3.0668    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -3.8068    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -1.8147   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139   -1.7152   -2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -1.8115    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -1.5888   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146    0.4803   -1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091    0.2402    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    0.3443    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5798    2.7775   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59138  1  0
M  END
Download

3D SDF for HMDB0061630 (PS(MonoMe(9,5)/MonoMe(11,5)))


  Mrv1652303032023572D          

 60 61  0  0  0  0            999 V2000
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  1  2  2  0  0  0  0
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 46 36  1  0  0  0  0
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 60 55  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061630

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C)C=C(CCCCC)O2)COP(O)(=O)OCC(N)C(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C46H78NO12P/c1-5-7-19-25-38-31-36(3)42(57-38)27-21-15-11-9-10-12-18-24-30-45(49)59-40(34-55-60(52,53)56-35-41(47)46(50)51)33-54-44(48)29-23-17-14-13-16-22-28-43-37(4)32-39(58-43)26-20-8-6-2/h31-32,40-41H,5-30,33-35,47H2,1-4H3,(H,50,51)(H,52,53)

> <INCHI_KEY>
LOQBLYDGCBIZDR-UHFFFAOYSA-N

> <FORMULA>
C46H78NO12P

> <MOLECULAR_WEIGHT>
868.099

> <EXACT_MASS>
867.526163954

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
102.99073977096148

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[hydroxy(3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
10.262510071225773

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178408325286326

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680848702881821

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850843

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
233.13940000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[hydroxy(3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0061630 (PS(MonoMe(9,5)/MonoMe(11,5)))

HMDB0061630
     RDKit          3D
PS(MonoMe(9,5)/MonoMe(11,5))
138139  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for HMDB0061630 (PS(MonoMe(9,5)/MonoMe(11,5)))

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-20         0                                  
HETATM    1  C   UNK     0      -8.494 -32.492   0.000  0.00  0.00           C+0
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HETATM    6  C   UNK     0     -14.138 -33.328   0.000  0.00  0.00           C+0
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HETATM   21  O   UNK     0       7.843 -28.330   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.177 -30.640   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.511 -29.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.844 -30.640   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.178 -29.870   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.512 -30.640   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.512 -32.180   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.845 -29.870   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.179 -30.640   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.513 -29.870   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.846 -30.640   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.180 -29.870   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.514 -30.640   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.847 -29.870   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.181 -30.640   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.515 -29.870   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.676 -28.339   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.531 -27.308   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.182 -28.018   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.952 -29.352   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.484 -29.513   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      31.110 -30.920   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      32.642 -31.081   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      33.268 -32.488   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      34.800 -32.649   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      27.922 -30.497   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.511 -28.330   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.844 -27.560   0.000  0.00  0.00           O+0
HETATM   49  P   UNK     0      11.844 -26.020   0.000  0.00  0.00           P+0
HETATM   50  O   UNK     0      11.844 -24.480   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      13.384 -26.020   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      14.154 -27.354   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.694 -27.354   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      16.464 -28.688   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      16.464 -26.020   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      15.694 -24.687   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -6.988 -32.172   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.844 -33.202   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      10.304 -26.020   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      18.004 -26.020   0.000  0.00  0.00           O+0
CONECT    1    2   57                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9                                                       
CONECT    9    8   10   57                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   47                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   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   46                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   40   36                                                       
CONECT   47   23   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51   59                                             
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   60                                                  
CONECT   56   55                                                            
CONECT   57    9   58    1                                                  
CONECT   58   57                                                            
CONECT   59   49                                                            
CONECT   60   55                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END
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3D PDB for HMDB0061630 (PS(MonoMe(9,5)/MonoMe(11,5)))

COMPND    HMDB0061630
HETATM    1  C1  UNL     1       4.330  -5.641  -1.545  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.241  -6.669  -1.416  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.918  -6.163  -1.980  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.859  -7.218  -1.834  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.451  -6.788  -2.374  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.994  -5.585  -1.704  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.722  -5.663  -0.516  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.071  -4.383  -0.186  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.856  -3.990   1.011  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.548  -3.551  -1.181  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.722  -2.072  -1.175  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.755  -1.367  -0.248  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.013   0.099  -0.197  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.044   0.864   0.679  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.435   2.309   0.775  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.442   3.183   1.574  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.834   3.405   1.095  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.520   4.286   2.131  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.896   4.698   1.779  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.889   3.656   1.490  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.204   2.670   2.520  1.00  0.00           C  
HETATM   22  O1  UNL     1       6.311   2.689   3.163  1.00  0.00           O  
HETATM   23  O2  UNL     1       4.349   1.662   2.863  1.00  0.00           O  
HETATM   24  C22 UNL     1       4.520   0.635   3.786  1.00  0.00           C  
HETATM   25  C23 UNL     1       3.631   0.570   4.944  1.00  0.00           C  
HETATM   26  O3  UNL     1       2.249   0.449   4.717  1.00  0.00           O  
HETATM   27  C24 UNL     1       1.390   0.394   5.811  1.00  0.00           C  
HETATM   28  O4  UNL     1       1.969   0.460   6.957  1.00  0.00           O  
HETATM   29  C25 UNL     1      -0.048   0.273   5.828  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.726   0.191   4.481  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.239   0.064   4.674  1.00  0.00           C  
HETATM   32  C28 UNL     1      -2.972  -0.029   3.360  1.00  0.00           C  
HETATM   33  C29 UNL     1      -4.440  -0.141   3.638  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.305  -0.275   2.419  1.00  0.00           C  
HETATM   35  C31 UNL     1      -5.123   0.898   1.524  1.00  0.00           C  
HETATM   36  C32 UNL     1      -5.980   0.830   0.280  1.00  0.00           C  
HETATM   37  C33 UNL     1      -5.652   2.054  -0.534  1.00  0.00           C  
HETATM   38  O5  UNL     1      -4.913   2.086  -1.614  1.00  0.00           O  
HETATM   39  C34 UNL     1      -4.801   3.291  -2.108  1.00  0.00           C  
HETATM   40  C35 UNL     1      -4.060   3.744  -3.309  1.00  0.00           C  
HETATM   41  C36 UNL     1      -4.961   3.689  -4.551  1.00  0.00           C  
HETATM   42  C37 UNL     1      -4.116   4.167  -5.708  1.00  0.00           C  
HETATM   43  C38 UNL     1      -4.871   4.174  -7.014  1.00  0.00           C  
HETATM   44  C39 UNL     1      -3.929   4.665  -8.089  1.00  0.00           C  
HETATM   45  C40 UNL     1      -5.525   4.120  -1.286  1.00  0.00           C  
HETATM   46  C41 UNL     1      -6.077   3.331  -0.270  1.00  0.00           C  
HETATM   47  C42 UNL     1      -6.934   3.835   0.836  1.00  0.00           C  
HETATM   48  C43 UNL     1       4.543  -0.664   2.950  1.00  0.00           C  
HETATM   49  O6  UNL     1       3.343  -0.703   2.245  1.00  0.00           O  
HETATM   50  P1  UNL     1       3.200  -1.971   1.170  1.00  0.00           P  
HETATM   51  O7  UNL     1       4.523  -2.710   1.083  1.00  0.00           O  
HETATM   52  O8  UNL     1       1.995  -3.060   1.528  1.00  0.00           O  
HETATM   53  O9  UNL     1       2.921  -1.367  -0.414  1.00  0.00           O  
HETATM   54  C44 UNL     1       3.437  -2.217  -1.357  1.00  0.00           C  
HETATM   55  C45 UNL     1       3.189  -1.675  -2.773  1.00  0.00           C  
HETATM   56  N1  UNL     1       1.764  -1.544  -3.014  1.00  0.00           N  
HETATM   57  C46 UNL     1       3.762  -2.539  -3.812  1.00  0.00           C  
HETATM   58  O10 UNL     1       4.998  -2.820  -3.880  1.00  0.00           O  
HETATM   59  O11 UNL     1       2.971  -3.113  -4.804  1.00  0.00           O  
HETATM   60  O12 UNL     1      -0.926  -4.318  -2.042  1.00  0.00           O  
HETATM   61  H1  UNL     1       5.330  -6.135  -1.608  1.00  0.00           H  
HETATM   62  H2  UNL     1       4.325  -4.923  -0.694  1.00  0.00           H  
HETATM   63  H3  UNL     1       4.210  -5.048  -2.472  1.00  0.00           H  
HETATM   64  H4  UNL     1       3.043  -6.864  -0.334  1.00  0.00           H  
HETATM   65  H5  UNL     1       3.520  -7.629  -1.881  1.00  0.00           H  
HETATM   66  H6  UNL     1       2.058  -5.939  -3.043  1.00  0.00           H  
HETATM   67  H7  UNL     1       1.615  -5.219  -1.475  1.00  0.00           H  
HETATM   68  H8  UNL     1       0.741  -7.492  -0.742  1.00  0.00           H  
HETATM   69  H9  UNL     1       1.191  -8.173  -2.305  1.00  0.00           H  
HETATM   70  H10 UNL     1      -1.190  -7.626  -2.375  1.00  0.00           H  
HETATM   71  H11 UNL     1      -0.279  -6.491  -3.453  1.00  0.00           H  
HETATM   72  H12 UNL     1      -1.967  -6.580   0.042  1.00  0.00           H  
HETATM   73  H13 UNL     1      -3.519  -4.817   1.339  1.00  0.00           H  
HETATM   74  H14 UNL     1      -3.462  -3.067   0.810  1.00  0.00           H  
HETATM   75  H15 UNL     1      -2.140  -3.807   1.836  1.00  0.00           H  
HETATM   76  H16 UNL     1      -2.759  -1.815  -0.857  1.00  0.00           H  
HETATM   77  H17 UNL     1      -1.614  -1.715  -2.218  1.00  0.00           H  
HETATM   78  H18 UNL     1      -0.818  -1.811   0.765  1.00  0.00           H  
HETATM   79  H19 UNL     1       0.252  -1.589  -0.639  1.00  0.00           H  
HETATM   80  H20 UNL     1      -1.015   0.480  -1.241  1.00  0.00           H  
HETATM   81  H21 UNL     1      -2.009   0.240   0.265  1.00  0.00           H  
HETATM   82  H22 UNL     1      -0.000   0.344   1.629  1.00  0.00           H  
HETATM   83  H23 UNL     1       0.981   0.792   0.233  1.00  0.00           H  
HETATM   84  H24 UNL     1      -0.580   2.778  -0.222  1.00  0.00           H  
HETATM   85  H25 UNL     1      -1.451   2.323   1.250  1.00  0.00           H  
HETATM   86  H26 UNL     1       0.499   2.923   2.652  1.00  0.00           H  
HETATM   87  H27 UNL     1      -0.048   4.207   1.578  1.00  0.00           H  
HETATM   88  H28 UNL     1       1.852   3.966   0.129  1.00  0.00           H  
HETATM   89  H29 UNL     1       2.332   2.433   0.983  1.00  0.00           H  
HETATM   90  H30 UNL     1       2.540   3.809   3.130  1.00  0.00           H  
HETATM   91  H31 UNL     1       1.905   5.214   2.253  1.00  0.00           H  
HETATM   92  H32 UNL     1       4.265   5.341   2.625  1.00  0.00           H  
HETATM   93  H33 UNL     1       3.841   5.385   0.908  1.00  0.00           H  
HETATM   94  H34 UNL     1       5.867   4.192   1.268  1.00  0.00           H  
HETATM   95  H35 UNL     1       4.645   3.191   0.500  1.00  0.00           H  
HETATM   96  H36 UNL     1       5.581   0.728   4.216  1.00  0.00           H  
HETATM   97  H37 UNL     1       3.897  -0.357   5.545  1.00  0.00           H  
HETATM   98  H38 UNL     1       3.815   1.404   5.690  1.00  0.00           H  
HETATM   99  H39 UNL     1      -0.576   1.090   6.374  1.00  0.00           H  
HETATM  100  H40 UNL     1      -0.326  -0.651   6.422  1.00  0.00           H  
HETATM  101  H41 UNL     1      -0.408  -0.721   3.939  1.00  0.00           H  
HETATM  102  H42 UNL     1      -0.491   1.057   3.844  1.00  0.00           H  
HETATM  103  H43 UNL     1      -2.554   0.875   5.328  1.00  0.00           H  
HETATM  104  H44 UNL     1      -2.458  -0.895   5.228  1.00  0.00           H  
HETATM  105  H45 UNL     1      -2.732   0.829   2.694  1.00  0.00           H  
HETATM  106  H46 UNL     1      -2.634  -0.940   2.840  1.00  0.00           H  
HETATM  107  H47 UNL     1      -4.726   0.778   4.211  1.00  0.00           H  
HETATM  108  H48 UNL     1      -4.609  -0.975   4.366  1.00  0.00           H  
HETATM  109  H49 UNL     1      -6.381  -0.300   2.760  1.00  0.00           H  
HETATM  110  H50 UNL     1      -5.093  -1.249   1.908  1.00  0.00           H  
HETATM  111  H51 UNL     1      -5.408   1.816   2.113  1.00  0.00           H  
HETATM  112  H52 UNL     1      -4.082   0.957   1.187  1.00  0.00           H  
HETATM  113  H53 UNL     1      -7.054   0.782   0.484  1.00  0.00           H  
HETATM  114  H54 UNL     1      -5.669  -0.045  -0.286  1.00  0.00           H  
HETATM  115  H55 UNL     1      -3.183   3.138  -3.550  1.00  0.00           H  
HETATM  116  H56 UNL     1      -3.734   4.801  -3.236  1.00  0.00           H  
HETATM  117  H57 UNL     1      -5.210   2.616  -4.785  1.00  0.00           H  
HETATM  118  H58 UNL     1      -5.847   4.318  -4.426  1.00  0.00           H  
HETATM  119  H59 UNL     1      -3.190   3.556  -5.777  1.00  0.00           H  
HETATM  120  H60 UNL     1      -3.762   5.193  -5.444  1.00  0.00           H  
HETATM  121  H61 UNL     1      -5.721   4.864  -6.923  1.00  0.00           H  
HETATM  122  H62 UNL     1      -5.163   3.135  -7.242  1.00  0.00           H  
HETATM  123  H63 UNL     1      -3.095   5.272  -7.653  1.00  0.00           H  
HETATM  124  H64 UNL     1      -3.492   3.856  -8.695  1.00  0.00           H  
HETATM  125  H65 UNL     1      -4.505   5.313  -8.762  1.00  0.00           H  
HETATM  126  H66 UNL     1      -5.639   5.196  -1.416  1.00  0.00           H  
HETATM  127  H67 UNL     1      -7.386   4.821   0.565  1.00  0.00           H  
HETATM  128  H68 UNL     1      -7.712   3.126   1.127  1.00  0.00           H  
HETATM  129  H69 UNL     1      -6.286   4.017   1.729  1.00  0.00           H  
HETATM  130  H70 UNL     1       5.364  -0.635   2.212  1.00  0.00           H  
HETATM  131  H71 UNL     1       4.705  -1.543   3.598  1.00  0.00           H  
HETATM  132  H72 UNL     1       1.404  -3.300   0.756  1.00  0.00           H  
HETATM  133  H73 UNL     1       4.509  -2.350  -1.198  1.00  0.00           H  
HETATM  134  H74 UNL     1       2.857  -3.187  -1.356  1.00  0.00           H  
HETATM  135  H75 UNL     1       3.639  -0.658  -2.799  1.00  0.00           H  
HETATM  136  H76 UNL     1       1.323  -2.490  -3.125  1.00  0.00           H  
HETATM  137  H77 UNL     1       1.606  -1.006  -3.891  1.00  0.00           H  
HETATM  138  H78 UNL     1       2.024  -2.835  -5.004  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    7   60
CONECT    7    8   72
CONECT    8    9   10   10
CONECT    9   73   74   75
CONECT   10   11   60
CONECT   11   12   76   77
CONECT   12   13   78   79
CONECT   13   14   80   81
CONECT   14   15   82   83
CONECT   15   16   84   85
CONECT   16   17   86   87
CONECT   17   18   88   89
CONECT   18   19   90   91
CONECT   19   20   92   93
CONECT   20   21   94   95
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   48   96
CONECT   25   26   97   98
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   99  100
CONECT   30   31  101  102
CONECT   31   32  103  104
CONECT   32   33  105  106
CONECT   33   34  107  108
CONECT   34   35  109  110
CONECT   35   36  111  112
CONECT   36   37  113  114
CONECT   37   38   46   46
CONECT   38   39
CONECT   39   40   45   45
CONECT   40   41  115  116
CONECT   41   42  117  118
CONECT   42   43  119  120
CONECT   43   44  121  122
CONECT   44  123  124  125
CONECT   45   46  126
CONECT   46   47
CONECT   47  127  128  129
CONECT   48   49  130  131
CONECT   49   50
CONECT   50   51   51   52   53
CONECT   52  132
CONECT   53   54
CONECT   54   55  133  134
CONECT   55   56   57  135
CONECT   56  136  137
CONECT   57   58   58   59
CONECT   59  138
END
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SMILES for HMDB0061630 (PS(MonoMe(9,5)/MonoMe(11,5)))

CCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C)C=C(CCCCC)O2)COP(O)(=O)OCC(N)C(O)=O)O1
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INCHI for HMDB0061630 (PS(MonoMe(9,5)/MonoMe(11,5)))

InChI=1S/C46H78NO12P/c1-5-7-19-25-38-31-36(3)42(57-38)27-21-15-11-9-10-12-18-24-30-45(49)59-40(34-55-60(52,53)56-35-41(47)46(50)51)33-54-44(48)29-23-17-14-13-16-22-28-43-37(4)32-39(58-43)26-20-8-6-2/h31-32,40-41H,5-30,33-35,47H2,1-4H3,(H,50,51)(H,52,53)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2R)-3-Carboxy-2-[(3-hydroxy-1-oxohexyl)oxy]-N,N,N-trimethyl-1-propanaminium inner saltHMDB
3-Hydroxyhexanoyl-L-carnitineHMDB
3-HydroxyhexanoylcarnitineHMDB
Phosphatidylserine(9m5/11m5)HMDB
Phosphatidylserine(monome(9,5)/monome(11,5))HMDB
PS(9M5/11M5)HMDB
Chemical FormulaC46H78NO12P
Average Molecular Weight868.099
Monoisotopic Molecular Weight867.526163954
IUPAC Name2-amino-3-{[hydroxy(3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid
Traditional Name2-amino-3-{[hydroxy(3-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C)C=C(CCCCC)O2)COP(O)(=O)OCC(N)C(O)=O)O1
InChI Identifier
InChI=1S/C46H78NO12P/c1-5-7-19-25-38-31-36(3)42(57-38)27-21-15-11-9-10-12-18-24-30-45(49)59-40(34-55-60(52,53)56-35-41(47)46(50)51)33-54-44(48)29-23-17-14-13-16-22-28-43-37(4)32-39(58-43)26-20-8-6-2/h31-32,40-41H,5-30,33-35,47H2,1-4H3,(H,50,51)(H,52,53)
InChI KeyLOQBLYDGCBIZDR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentAcyl carnitines
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0047 g/LALOGPS
logP3.99ALOGPS
logP10.26ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)1.47ChemAxon
pKa (Strongest Basic)9.38ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area197.96 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity233.14 m³·mol⁻¹ChemAxon
Polarizability102.99 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+300.84730932474
DeepCCS[M-H]-298.52230932474
DeepCCS[M-2H]-331.40730932474
DeepCCS[M+Na]+306.58730932474
AllCCS[M+H]+281.032859911
AllCCS[M+H-H2O]+281.032859911
AllCCS[M+NH4]+280.932859911
AllCCS[M+Na]+280.932859911
AllCCS[M-H]-277.532859911
AllCCS[M+Na-2H]-284.632859911
AllCCS[M+HCOO]-292.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PS(MonoMe(9,5)/MonoMe(11,5))CCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C)C=C(CCCCC)O2)COP(O)(=O)OCC(N)C(O)=O)O15736.7Standard polar33892256
PS(MonoMe(9,5)/MonoMe(11,5))CCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C)C=C(CCCCC)O2)COP(O)(=O)OCC(N)C(O)=O)O15297.5Standard non polar33892256
PS(MonoMe(9,5)/MonoMe(11,5))CCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C)C=C(CCCCC)O2)COP(O)(=O)OCC(N)C(O)=O)O15873.7Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(9,5)/MonoMe(11,5)) 10V, Positive-QTOFsplash10-014i-0000001090-f766a7d693137083155e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(9,5)/MonoMe(11,5)) 20V, Positive-QTOFsplash10-00lr-0003069160-e57d9fdf8007d6340ee32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(9,5)/MonoMe(11,5)) 40V, Positive-QTOFsplash10-001i-0003069110-9e598b18ab80b010781f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(9,5)/MonoMe(11,5)) 10V, Positive-QTOFsplash10-0f6x-0000000090-1ac149ea4c04567fc78b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(9,5)/MonoMe(11,5)) 20V, Positive-QTOFsplash10-0006-0000000090-11786e044d162d7da3f42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(9,5)/MonoMe(11,5)) 40V, Positive-QTOFsplash10-0a4i-0090001330-89f00e6417697080bc3e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(9,5)/MonoMe(11,5)) 10V, Negative-QTOFsplash10-014i-0000000090-4a1bfc871b00864e31c42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(9,5)/MonoMe(11,5)) 20V, Negative-QTOFsplash10-014i-0000000190-95a2c0e814081a0186fc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(9,5)/MonoMe(11,5)) 40V, Negative-QTOFsplash10-05y3-0007900530-9d69b942f6e3d9c706bb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(9,5)/MonoMe(11,5)) 10V, Positive-QTOFsplash10-00fi-0000009990-d9d11f923a565c0c6d0a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(9,5)/MonoMe(11,5)) 20V, Positive-QTOFsplash10-00fo-0900009990-1f91253fa7738ee2821a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(9,5)/MonoMe(11,5)) 40V, Positive-QTOFsplash10-00fo-0900009990-1f91253fa7738ee2821a2021-09-24Wishart 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 ID68906023
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131801513
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. Spiteller G: Furan fatty acids: occurrence, synthesis, and reactions. Are furan fatty acids responsible for the cardioprotective effects of a fish diet? Lipids. 2005 Aug;40(8):755-71. [PubMed:16296395 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  7. 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 ]
  8. 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 ]
  9. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  10. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
  11. 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..
  12. The AOCS Lipid Library [Link]