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Showing metabocard for PS(MonoMe(13,5)/DiMe(11,5)) (HMDB0061616)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2014-04-11 22:13:48 UTC
Update Date2022-11-30 19:11:56 UTC
HMDB IDHMDB0061616
Secondary Accession Numbers
  • HMDB61616
Metabolite Identification
Common NamePS(MonoMe(13,5)/DiMe(11,5))
DescriptionPS(MonoMe(13,5)/DiMe(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(13,5)/DiMe(11,5)), in particular, consists of one chain of 14,17-epoxy-15,16-dimethyldocosa-14,16-dienoic at the C-1 position and one chain of 12,15-epoxy-13,14-dimethyleicosa-12,14-dienoic at the C-2 position. The 14,17-epoxy-15,16-dimethyldocosa-14,16-dienoic moiety is derived from X, while the 12,15-epoxy-13,14-dimethyleicosa-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?1563866211
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061616 (PS(MonoMe(13,5)/DiMe(11,5)))


  Mrv1652303032023572D          

 65 66  0  0  0  0            999 V2000
   -5.1448  -20.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573  -19.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3778  -19.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627  -20.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6832  -19.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1681  -20.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9886  -20.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053  -18.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0352  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 65 35  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061616 (PS(MonoMe(13,5)/DiMe(11,5)))

HMDB0061616
     RDKit          3D
PS(MonoMe(13,5)/DiMe(11,5))
153154  0  0  0  0  0  0  0  0999 V2000
  -17.1599    6.5565    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8046    6.1664   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0068    5.0486   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6893    4.6464   -1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6893    4.1341   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0513    2.8816   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0942    2.0288   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9692    0.9971    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8714   -0.1535    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8269    1.3175    1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3223    0.4543    2.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6614   -0.7353    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5205   -0.1621    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8075   -1.2645    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2228   -2.3075    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3777   -2.8841   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3023   -2.2726    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830   -1.7460   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810   -1.1401    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -2.1944    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648   -1.7289    2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -1.2192    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -0.9803    1.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   -0.9827   -0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -0.5011   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -1.3893   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2251   -0.9097   -1.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9047   -1.1171   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4070    0.9674    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6650    2.6020    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1256    2.6912    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5589    3.5063   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1186    4.9279   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6952    5.6355   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2293    7.0750   -1.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8782    3.5433    1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2142    4.8357    2.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5777    3.0251    1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3735    3.7251    1.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3040    2.4234    0.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9566    6.1627   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.3478    7.0418   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.2320    5.5421   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0061616 (PS(MonoMe(13,5)/DiMe(11,5)))


  Mrv1652303032023572D          

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 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 55 61  1  0  0  0  0
  9 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62  1  1  0  0  0  0
 61 50  1  0  0  0  0
 64 29  1  0  0  0  0
 65 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061616

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC1=CC(C)=C(CCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C51H88NO12P/c1-6-8-24-30-43-36-40(3)46(62-43)31-26-20-16-12-10-11-13-18-22-28-34-49(53)59-37-44(38-60-65(57,58)61-39-45(52)51(55)56)63-50(54)35-29-23-19-15-14-17-21-27-33-48-42(5)41(4)47(64-48)32-25-9-7-2/h36,44-45H,6-35,37-39,52H2,1-5H3,(H,55,56)(H,57,58)

> <INCHI_KEY>
VNNNUCYQSMQCPD-UHFFFAOYSA-N

> <FORMULA>
C51H88NO12P

> <MOLECULAR_WEIGHT>
938.234

> <EXACT_MASS>
937.604414276

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
112.75868889255544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[(2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy)(hydroxy)phosphoryl]oxy}propanoic acid

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
12.554203924417683

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1784097814718018

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680908877226453

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850935

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
256.5846000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy(hydroxy)phosphoryl)oxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0061616 (PS(MonoMe(13,5)/DiMe(11,5)))

HMDB0061616
     RDKit          3D
PS(MonoMe(13,5)/DiMe(11,5))
153154  0  0  0  0  0  0  0  0999 V2000
  -17.1599    6.5565    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8046    6.1664   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0068    5.0486   -1.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6893    4.6464   -1.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6893    4.1341   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0513    2.8816   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0942    2.0288   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9692    0.9971    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8714   -0.1535    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8269    1.3175    1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3223    0.4543    2.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6614   -0.7353    1.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5205   -0.1621    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8075   -1.2645    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2228   -2.3075    0.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5228   -3.4003    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3777   -2.8841   -0.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3023   -2.2726    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1830   -1.7460   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810   -1.1401    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902   -2.1944    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648   -1.7289    2.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -1.2192    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -0.9803    1.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   -0.9827   -0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -0.5011   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985   -1.3893   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -2.7306   -1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089   -3.4914   -1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932   -4.9892   -2.1152 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5515   -4.7922   -3.6028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -5.6546   -1.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124   -6.0075   -1.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -6.4589   -0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -7.3419   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -8.4719   -1.0332 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -7.8234    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502   -7.0358    2.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -9.1959    1.5095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -0.9097   -1.5089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -1.0235   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -1.5985    0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -0.5253   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9047   -1.1171   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445   -0.6593   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476   -1.3901   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7258   -0.9534   -1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7905   -1.7798   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7232   -1.7761    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8131   -0.5442    1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9973    0.3149    1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4070    0.9674    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6443    1.8206    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8716    1.5946    0.3974 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6650    2.6020    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1256    2.6912    0.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5589    3.5063   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1186    4.9279   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6952    5.6355   -1.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2293    7.0750   -1.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8782    3.5433    1.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2142    4.8357    2.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5777    3.0251    1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3735    3.7251    1.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3040    2.4234    0.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9566    6.1627   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2073    7.6672    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2813    6.1554    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3478    7.0418   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1786    5.7874    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5744    4.2284   -0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6197    5.4333   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8643    3.8734   -2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2320    5.5421   -2.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7419    3.9135   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4610    4.9363   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8858    2.0602   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7647   -0.8340   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6095   -0.6473    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9398    0.1387    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1827    0.1324    2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5720    1.0476    2.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3470   -1.2445    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2506   -1.3839    2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7914    0.3566    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9589    0.5259    0.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5603   -1.7408   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0524   -0.8097   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0672   -2.7873    1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5552   -1.8673    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1162   -4.1196    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2251   -3.9542   -0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9199   -3.7541   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6868   -2.1772   -1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7088   -1.4250    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0005   -3.0587    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6947   -2.5898   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5686   -1.0202   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4604   -0.2655    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676   -0.7023   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690   -2.9850    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524   -2.6865    1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327   -0.9651    2.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0683   -2.5933    2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247    0.4966   -0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -0.2636   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -1.7409    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913   -2.5359   -2.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168   -3.1182   -1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9036   -5.5857    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -7.0531   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -6.6991   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698   -9.2892   -0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -8.3010   -1.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -9.6778    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463   -0.8811   -2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075    0.5613   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427   -2.2078   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -0.7871    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2698   -0.9770   -2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3481    0.4262   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917   -2.4855   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1797   -1.2250    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147    0.1180   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8270   -2.3498    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6817    0.3398   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6089    1.7083    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5596    1.6463    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5375    3.0861    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6866    3.5281   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2352    3.0123   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4188    5.5255    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4168    5.1355   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7987    5.6437   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7041    7.6163   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1251    7.1064   -1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1130    5.7019    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1945    4.7848    2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4665    5.0135    2.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5224    4.8331    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4441    3.4428    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    3.4390    2.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
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 11 12  1  0
 12 13  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
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 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 27 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
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 55 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 10 65  1  0
 65  6  1  0
 63 53  2  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  2 69  1  0
  2 70  1  0
  3 71  1  0
  3 72  1  0
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 64153  1  0
M  END
Download

PDB for HMDB0061616 (PS(MonoMe(13,5)/DiMe(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      -9.604 -37.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.374 -36.376   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.905 -36.216   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.810 -37.461   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.342 -37.300   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.247 -38.546   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.779 -38.385   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.343 -35.232   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.936 -35.858   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.603 -35.088   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.269 -35.858   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.935 -35.088   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.602 -35.858   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.268 -35.088   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.066 -35.858   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.399 -35.088   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.733 -35.858   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.067 -35.088   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.400 -35.858   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.734 -35.088   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.068 -35.858   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.401 -35.088   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.401 -33.548   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.735 -35.858   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.069 -35.088   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.402 -35.858   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.402 -37.398   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.736 -38.168   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      14.736 -39.708   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0      16.276 -39.708   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.736 -41.248   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.402 -42.018   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.402 -43.558   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      12.069 -44.328   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      14.736 -44.328   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.070 -43.558   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      14.736 -35.088   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.070 -35.858   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.070 -37.398   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.403 -35.088   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.737 -35.858   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.071 -35.088   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.405 -35.858   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.738 -35.088   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.072 -35.858   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.406 -35.088   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.739 -35.858   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.073 -35.088   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.407 -35.858   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      30.740 -35.088   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      30.901 -33.557   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.757 -32.526   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      32.408 -33.237   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      33.034 -31.830   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      33.178 -34.570   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      34.709 -34.731   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      35.336 -36.138   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      36.867 -36.299   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      37.493 -37.706   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      39.025 -37.867   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      32.147 -35.715   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -8.097 -37.390   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.953 -38.420   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      13.196 -39.708   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      14.736 -45.868   0.000  0.00  0.00           O+0
CONECT    1    2   62                                                       
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   62                                                  
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                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   64                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   65                                                  
CONECT   36   35                                                            
CONECT   37   26   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   61                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   61                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59                                                            
CONECT   61   55   50                                                       
CONECT   62    9   63    1                                                  
CONECT   63   62                                                            
CONECT   64   29                                                            
CONECT   65   35                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END
Download

3D PDB for HMDB0061616 (PS(MonoMe(13,5)/DiMe(11,5)))

COMPND    HMDB0061616
HETATM    1  C1  UNL     1     -17.160   6.556   0.223  1.00  0.00           C  
HETATM    2  C2  UNL     1     -15.805   6.166  -0.336  1.00  0.00           C  
HETATM    3  C3  UNL     1     -16.007   5.049  -1.353  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.689   4.646  -1.919  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.689   4.134  -0.951  1.00  0.00           C  
HETATM    6  C6  UNL     1     -14.051   2.882  -0.254  1.00  0.00           C  
HETATM    7  C7  UNL     1     -15.094   2.029  -0.443  1.00  0.00           C  
HETATM    8  C8  UNL     1     -14.969   0.997   0.491  1.00  0.00           C  
HETATM    9  C9  UNL     1     -15.871  -0.153   0.662  1.00  0.00           C  
HETATM   10  C10 UNL     1     -13.827   1.318   1.189  1.00  0.00           C  
HETATM   11  C11 UNL     1     -13.322   0.454   2.302  1.00  0.00           C  
HETATM   12  C12 UNL     1     -12.661  -0.735   1.626  1.00  0.00           C  
HETATM   13  C13 UNL     1     -11.521  -0.162   0.790  1.00  0.00           C  
HETATM   14  C14 UNL     1     -10.807  -1.265   0.062  1.00  0.00           C  
HETATM   15  C15 UNL     1     -10.223  -2.308   0.994  1.00  0.00           C  
HETATM   16  C16 UNL     1      -9.523  -3.400   0.209  1.00  0.00           C  
HETATM   17  C17 UNL     1      -8.378  -2.884  -0.608  1.00  0.00           C  
HETATM   18  C18 UNL     1      -7.302  -2.273   0.285  1.00  0.00           C  
HETATM   19  C19 UNL     1      -6.183  -1.746  -0.571  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.081  -1.140   0.261  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.490  -2.194   1.145  1.00  0.00           C  
HETATM   22  C22 UNL     1      -3.365  -1.729   2.009  1.00  0.00           C  
HETATM   23  C23 UNL     1      -2.213  -1.219   1.257  1.00  0.00           C  
HETATM   24  O1  UNL     1      -1.165  -0.980   1.924  1.00  0.00           O  
HETATM   25  O2  UNL     1      -2.175  -0.983  -0.081  1.00  0.00           O  
HETATM   26  C24 UNL     1      -1.088  -0.501  -0.810  1.00  0.00           C  
HETATM   27  C25 UNL     1       0.098  -1.389  -0.800  1.00  0.00           C  
HETATM   28  C26 UNL     1      -0.240  -2.731  -1.537  1.00  0.00           C  
HETATM   29  O3  UNL     1       0.909  -3.491  -1.377  1.00  0.00           O  
HETATM   30  P1  UNL     1       0.693  -4.989  -2.115  1.00  0.00           P  
HETATM   31  O4  UNL     1       0.551  -4.792  -3.603  1.00  0.00           O  
HETATM   32  O5  UNL     1      -0.760  -5.655  -1.545  1.00  0.00           O  
HETATM   33  O6  UNL     1       2.012  -6.008  -1.780  1.00  0.00           O  
HETATM   34  C27 UNL     1       1.889  -6.459  -0.463  1.00  0.00           C  
HETATM   35  C28 UNL     1       3.065  -7.342  -0.135  1.00  0.00           C  
HETATM   36  N1  UNL     1       3.114  -8.472  -1.033  1.00  0.00           N  
HETATM   37  C29 UNL     1       2.936  -7.823   1.263  1.00  0.00           C  
HETATM   38  O7  UNL     1       2.850  -7.036   2.215  1.00  0.00           O  
HETATM   39  O8  UNL     1       2.913  -9.196   1.510  1.00  0.00           O  
HETATM   40  O9  UNL     1       1.225  -0.910  -1.509  1.00  0.00           O  
HETATM   41  C30 UNL     1       2.503  -1.023  -0.995  1.00  0.00           C  
HETATM   42  O10 UNL     1       2.582  -1.598   0.139  1.00  0.00           O  
HETATM   43  C31 UNL     1       3.728  -0.525  -1.682  1.00  0.00           C  
HETATM   44  C32 UNL     1       4.905  -1.117  -0.975  1.00  0.00           C  
HETATM   45  C33 UNL     1       6.244  -0.659  -1.521  1.00  0.00           C  
HETATM   46  C34 UNL     1       7.348  -1.390  -0.793  1.00  0.00           C  
HETATM   47  C35 UNL     1       8.726  -0.953  -1.205  1.00  0.00           C  
HETATM   48  C36 UNL     1       9.790  -1.780  -0.504  1.00  0.00           C  
HETATM   49  C37 UNL     1       9.723  -1.776   0.966  1.00  0.00           C  
HETATM   50  C38 UNL     1       9.813  -0.544   1.744  1.00  0.00           C  
HETATM   51  C39 UNL     1      10.997   0.315   1.730  1.00  0.00           C  
HETATM   52  C40 UNL     1      11.407   0.967   0.464  1.00  0.00           C  
HETATM   53  C41 UNL     1      12.644   1.821   0.709  1.00  0.00           C  
HETATM   54  O11 UNL     1      13.872   1.595   0.397  1.00  0.00           O  
HETATM   55  C42 UNL     1      14.665   2.602   0.797  1.00  0.00           C  
HETATM   56  C43 UNL     1      16.126   2.691   0.612  1.00  0.00           C  
HETATM   57  C44 UNL     1      16.559   3.506  -0.551  1.00  0.00           C  
HETATM   58  C45 UNL     1      16.119   4.928  -0.584  1.00  0.00           C  
HETATM   59  C46 UNL     1      16.695   5.636  -1.823  1.00  0.00           C  
HETATM   60  C47 UNL     1      16.229   7.075  -1.816  1.00  0.00           C  
HETATM   61  C48 UNL     1      13.878   3.543   1.412  1.00  0.00           C  
HETATM   62  C49 UNL     1      14.214   4.836   2.070  1.00  0.00           C  
HETATM   63  C50 UNL     1      12.578   3.025   1.346  1.00  0.00           C  
HETATM   64  C51 UNL     1      11.374   3.725   1.892  1.00  0.00           C  
HETATM   65  O12 UNL     1     -13.304   2.423   0.740  1.00  0.00           O  
HETATM   66  H1  UNL     1     -17.957   6.163  -0.456  1.00  0.00           H  
HETATM   67  H2  UNL     1     -17.207   7.667   0.258  1.00  0.00           H  
HETATM   68  H3  UNL     1     -17.281   6.155   1.230  1.00  0.00           H  
HETATM   69  H4  UNL     1     -15.348   7.042  -0.857  1.00  0.00           H  
HETATM   70  H5  UNL     1     -15.179   5.787   0.485  1.00  0.00           H  
HETATM   71  H6  UNL     1     -16.574   4.228  -0.929  1.00  0.00           H  
HETATM   72  H7  UNL     1     -16.620   5.433  -2.216  1.00  0.00           H  
HETATM   73  H8  UNL     1     -14.864   3.873  -2.709  1.00  0.00           H  
HETATM   74  H9  UNL     1     -14.232   5.542  -2.419  1.00  0.00           H  
HETATM   75  H10 UNL     1     -12.742   3.914  -1.513  1.00  0.00           H  
HETATM   76  H11 UNL     1     -13.461   4.936  -0.199  1.00  0.00           H  
HETATM   77  H12 UNL     1     -15.886   2.060  -1.148  1.00  0.00           H  
HETATM   78  H13 UNL     1     -15.765  -0.834  -0.189  1.00  0.00           H  
HETATM   79  H14 UNL     1     -15.610  -0.647   1.637  1.00  0.00           H  
HETATM   80  H15 UNL     1     -16.940   0.139   0.755  1.00  0.00           H  
HETATM   81  H16 UNL     1     -14.183   0.132   2.918  1.00  0.00           H  
HETATM   82  H17 UNL     1     -12.572   1.048   2.862  1.00  0.00           H  
HETATM   83  H18 UNL     1     -13.347  -1.244   0.931  1.00  0.00           H  
HETATM   84  H19 UNL     1     -12.251  -1.384   2.404  1.00  0.00           H  
HETATM   85  H20 UNL     1     -10.791   0.357   1.426  1.00  0.00           H  
HETATM   86  H21 UNL     1     -11.959   0.526   0.039  1.00  0.00           H  
HETATM   87  H22 UNL     1     -11.560  -1.741  -0.609  1.00  0.00           H  
HETATM   88  H23 UNL     1     -10.052  -0.810  -0.592  1.00  0.00           H  
HETATM   89  H24 UNL     1     -11.067  -2.787   1.526  1.00  0.00           H  
HETATM   90  H25 UNL     1      -9.555  -1.867   1.742  1.00  0.00           H  
HETATM   91  H26 UNL     1      -9.116  -4.120   0.957  1.00  0.00           H  
HETATM   92  H27 UNL     1     -10.225  -3.954  -0.416  1.00  0.00           H  
HETATM   93  H28 UNL     1      -7.920  -3.754  -1.122  1.00  0.00           H  
HETATM   94  H29 UNL     1      -8.687  -2.177  -1.402  1.00  0.00           H  
HETATM   95  H30 UNL     1      -7.709  -1.425   0.873  1.00  0.00           H  
HETATM   96  H31 UNL     1      -7.001  -3.059   0.997  1.00  0.00           H  
HETATM   97  H32 UNL     1      -5.695  -2.590  -1.147  1.00  0.00           H  
HETATM   98  H33 UNL     1      -6.569  -1.020  -1.319  1.00  0.00           H  
HETATM   99  H34 UNL     1      -5.460  -0.266   0.852  1.00  0.00           H  
HETATM  100  H35 UNL     1      -4.368  -0.702  -0.472  1.00  0.00           H  
HETATM  101  H36 UNL     1      -4.069  -2.985   0.469  1.00  0.00           H  
HETATM  102  H37 UNL     1      -5.252  -2.687   1.790  1.00  0.00           H  
HETATM  103  H38 UNL     1      -3.733  -0.965   2.764  1.00  0.00           H  
HETATM  104  H39 UNL     1      -3.068  -2.593   2.661  1.00  0.00           H  
HETATM  105  H40 UNL     1      -0.825   0.497  -0.353  1.00  0.00           H  
HETATM  106  H41 UNL     1      -1.462  -0.264  -1.834  1.00  0.00           H  
HETATM  107  H42 UNL     1       0.321  -1.741   0.223  1.00  0.00           H  
HETATM  108  H43 UNL     1      -0.491  -2.536  -2.580  1.00  0.00           H  
HETATM  109  H44 UNL     1      -1.117  -3.118  -1.017  1.00  0.00           H  
HETATM  110  H45 UNL     1      -0.722  -5.632  -0.564  1.00  0.00           H  
HETATM  111  H46 UNL     1       1.904  -5.586   0.201  1.00  0.00           H  
HETATM  112  H47 UNL     1       0.966  -7.053  -0.301  1.00  0.00           H  
HETATM  113  H48 UNL     1       3.973  -6.699  -0.243  1.00  0.00           H  
HETATM  114  H49 UNL     1       2.670  -9.289  -0.561  1.00  0.00           H  
HETATM  115  H50 UNL     1       2.585  -8.301  -1.932  1.00  0.00           H  
HETATM  116  H51 UNL     1       2.091  -9.678   1.854  1.00  0.00           H  
HETATM  117  H52 UNL     1       3.646  -0.881  -2.732  1.00  0.00           H  
HETATM  118  H53 UNL     1       3.707   0.561  -1.687  1.00  0.00           H  
HETATM  119  H54 UNL     1       4.843  -2.208  -0.961  1.00  0.00           H  
HETATM  120  H55 UNL     1       4.833  -0.787   0.096  1.00  0.00           H  
HETATM  121  H56 UNL     1       6.270  -0.977  -2.608  1.00  0.00           H  
HETATM  122  H57 UNL     1       6.348   0.426  -1.484  1.00  0.00           H  
HETATM  123  H58 UNL     1       7.192  -2.485  -0.946  1.00  0.00           H  
HETATM  124  H59 UNL     1       7.180  -1.225   0.300  1.00  0.00           H  
HETATM  125  H60 UNL     1       8.815   0.118  -1.004  1.00  0.00           H  
HETATM  126  H61 UNL     1       8.856  -1.115  -2.293  1.00  0.00           H  
HETATM  127  H62 UNL     1       9.501  -2.858  -0.812  1.00  0.00           H  
HETATM  128  H63 UNL     1      10.791  -1.680  -0.906  1.00  0.00           H  
HETATM  129  H64 UNL     1       8.827  -2.350   1.357  1.00  0.00           H  
HETATM  130  H65 UNL     1      10.585  -2.444   1.313  1.00  0.00           H  
HETATM  131  H66 UNL     1       8.903   0.130   1.605  1.00  0.00           H  
HETATM  132  H67 UNL     1       9.648  -0.865   2.841  1.00  0.00           H  
HETATM  133  H68 UNL     1      11.897  -0.183   2.244  1.00  0.00           H  
HETATM  134  H69 UNL     1      10.800   1.170   2.464  1.00  0.00           H  
HETATM  135  H70 UNL     1      11.682   0.340  -0.374  1.00  0.00           H  
HETATM  136  H71 UNL     1      10.609   1.708   0.187  1.00  0.00           H  
HETATM  137  H72 UNL     1      16.560   1.646   0.556  1.00  0.00           H  
HETATM  138  H73 UNL     1      16.537   3.086   1.590  1.00  0.00           H  
HETATM  139  H74 UNL     1      17.687   3.528  -0.649  1.00  0.00           H  
HETATM  140  H75 UNL     1      16.235   3.012  -1.517  1.00  0.00           H  
HETATM  141  H76 UNL     1      16.419   5.525   0.285  1.00  0.00           H  
HETATM  142  H77 UNL     1      14.986   5.004  -0.646  1.00  0.00           H  
HETATM  143  H78 UNL     1      16.417   5.135  -2.756  1.00  0.00           H  
HETATM  144  H79 UNL     1      17.799   5.644  -1.720  1.00  0.00           H  
HETATM  145  H80 UNL     1      16.704   7.616  -0.988  1.00  0.00           H  
HETATM  146  H81 UNL     1      16.543   7.505  -2.794  1.00  0.00           H  
HETATM  147  H82 UNL     1      15.125   7.106  -1.790  1.00  0.00           H  
HETATM  148  H83 UNL     1      14.113   5.702   1.416  1.00  0.00           H  
HETATM  149  H84 UNL     1      15.194   4.785   2.615  1.00  0.00           H  
HETATM  150  H85 UNL     1      13.467   5.013   2.907  1.00  0.00           H  
HETATM  151  H86 UNL     1      11.522   4.833   1.794  1.00  0.00           H  
HETATM  152  H87 UNL     1      10.444   3.443   1.369  1.00  0.00           H  
HETATM  153  H88 UNL     1      11.287   3.439   2.964  1.00  0.00           H  
CONECT    1    2   66   67   68
CONECT    2    3   69   70
CONECT    3    4   71   72
CONECT    4    5   73   74
CONECT    5    6   75   76
CONECT    6    7    7   65
CONECT    7    8   77
CONECT    8    9   10   10
CONECT    9   78   79   80
CONECT   10   11   65
CONECT   11   12   81   82
CONECT   12   13   83   84
CONECT   13   14   85   86
CONECT   14   15   87   88
CONECT   15   16   89   90
CONECT   16   17   91   92
CONECT   17   18   93   94
CONECT   18   19   95   96
CONECT   19   20   97   98
CONECT   20   21   99  100
CONECT   21   22  101  102
CONECT   22   23  103  104
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27  105  106
CONECT   27   28   40  107
CONECT   28   29  108  109
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32  110
CONECT   33   34
CONECT   34   35  111  112
CONECT   35   36   37  113
CONECT   36  114  115
CONECT   37   38   38   39
CONECT   39  116
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44  117  118
CONECT   44   45  119  120
CONECT   45   46  121  122
CONECT   46   47  123  124
CONECT   47   48  125  126
CONECT   48   49  127  128
CONECT   49   50  129  130
CONECT   50   51  131  132
CONECT   51   52  133  134
CONECT   52   53  135  136
CONECT   53   54   63   63
CONECT   54   55
CONECT   55   56   61   61
CONECT   56   57  137  138
CONECT   57   58  139  140
CONECT   58   59  141  142
CONECT   59   60  143  144
CONECT   60  145  146  147
CONECT   61   62   63
CONECT   62  148  149  150
CONECT   63   64
CONECT   64  151  152  153
END
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SMILES for HMDB0061616 (PS(MonoMe(13,5)/DiMe(11,5)))

CCCCCC1=CC(C)=C(CCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)O1
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INCHI for HMDB0061616 (PS(MonoMe(13,5)/DiMe(11,5)))

InChI=1S/C51H88NO12P/c1-6-8-24-30-43-36-40(3)46(62-43)31-26-20-16-12-10-11-13-18-22-28-34-49(53)59-37-44(38-60-65(57,58)61-39-45(52)51(55)56)63-50(54)35-29-23-19-15-14-17-21-27-33-48-42(5)41(4)47(64-48)32-25-9-7-2/h36,44-45H,6-35,37-39,52H2,1-5H3,(H,55,56)(H,57,58)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Phosphatidylserine(13m5/11d5)HMDB
Phosphatidylserine(monome(13,5)/dime(11,5))HMDB
PS(13M5/11D5)HMDB
Chemical FormulaC51H88NO12P
Average Molecular Weight938.234
Monoisotopic Molecular Weight937.604414276
IUPAC Name2-amino-3-{[(2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy)(hydroxy)phosphoryl]oxy}propanoic acid
Traditional Name2-amino-3-[(2-{[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy(hydroxy)phosphoryl)oxy]propanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC1=CC(C)=C(CCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)O1
InChI Identifier
InChI=1S/C51H88NO12P/c1-6-8-24-30-43-36-40(3)46(62-43)31-26-20-16-12-10-11-13-18-22-28-34-49(53)59-37-44(38-60-65(57,58)61-39-45(52)51(55)56)63-50(54)35-29-23-19-15-14-17-21-27-33-48-42(5)41(4)47(64-48)32-25-9-7-2/h36,44-45H,6-35,37-39,52H2,1-5H3,(H,55,56)(H,57,58)
InChI KeyVNNNUCYQSMQCPD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylserines. These are glycerophosphoserines in which two fatty acids are bonded to the glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylserines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoserines
Direct ParentPhosphatidylserines
Alternative Parents
Substituents
  • Diacyl-glycerol-3-phosphoserine
  • Furanoid fatty acid
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Tricarboxylic acid or derivatives
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Heteroaromatic compound
  • Furan
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid ester
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Carboxylic acid
  • Primary amine
  • Primary aliphatic amine
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
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 Solubility0.0034 g/LALOGPS
logP4.5ALOGPS
logP12.55ChemAxon
logS-5.5ALOGPS
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 Count44ChemAxon
Refractivity256.58 m³·mol⁻¹ChemAxon
Polarizability112.76 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]+298.49230932474
DeepCCS[M-H]-296.43330932474
DeepCCS[M-2H]-329.67230932474
DeepCCS[M+Na]+304.23330932474
AllCCS[M+H]+292.332859911
AllCCS[M+H-H2O]+292.432859911
AllCCS[M+NH4]+292.232859911
AllCCS[M+Na]+292.232859911
AllCCS[M-H]-288.632859911
AllCCS[M+Na-2H]-295.732859911
AllCCS[M+HCOO]-303.532859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/DiMe(11,5)) 10V, Positive-QTOFsplash10-000i-0000000109-bedd2102c45a74bb671a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/DiMe(11,5)) 20V, Positive-QTOFsplash10-0udr-0000341916-9ec7d25bc7fae7b84a3f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/DiMe(11,5)) 40V, Positive-QTOFsplash10-0udi-0000341911-0057ef3bf1bbb263cad92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/DiMe(11,5)) 10V, Negative-QTOFsplash10-000i-0000000009-2b6c1e3b25cc775a197b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/DiMe(11,5)) 20V, Negative-QTOFsplash10-000i-0000000019-ee47b122bbc1bbd0a1402021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/DiMe(11,5)) 40V, Negative-QTOFsplash10-000b-0109920064-7436e2d6eace5c68ea3e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/DiMe(11,5)) 10V, Positive-QTOFsplash10-14i6-0000000999-3c04ed33da85584de4712021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/DiMe(11,5)) 20V, Positive-QTOFsplash10-0k96-0900000999-8436a3225e58664db9602021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/DiMe(11,5)) 40V, Positive-QTOFsplash10-0k96-0900000999-8436a3225e58664db9602021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/DiMe(11,5)) 10V, Positive-QTOFsplash10-03k9-0000000169-b70f9bf8695aaa2973462021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/DiMe(11,5)) 20V, Positive-QTOFsplash10-03di-0000000029-ecd6027ff855128114f62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/DiMe(11,5)) 40V, Positive-QTOFsplash10-0a4i-0090000331-215e9c1ba9bb1b688ba22021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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]