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Showing metabocard for PS(MonoMe(13,5)/MonoMe(9,5)) (HMDB0061623)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2014-04-11 22:14:47 UTC
Update Date2022-11-30 19:11:56 UTC
HMDB IDHMDB0061623
Secondary Accession Numbers
  • HMDB61623
Metabolite Identification
Common NamePS(MonoMe(13,5)/MonoMe(9,5))
DescriptionPS(MonoMe(13,5)/MonoMe(9,5)) 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)/MonoMe(9,5)), 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 10,13-epoxy-11-methyloctadeca-10,12-dienoic at the C-2 position. The 14,17-epoxy-15,16-dimethyldocosa-14,16-dienoic moiety is derived from X, while the 10,13-epoxy-11-methyloctadeca-10,12-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 HMDB0061623 (PS(MonoMe(13,5)/MonoMe(9,5)))


  Mrv1652303032023572D          

 62 63  0  0  0  0            999 V2000
   -4.8477  -18.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602  -18.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0807  -18.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5656  -18.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3861  -18.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8710  -19.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6915  -19.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7082  -17.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9545  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5256  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4757  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7639  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4783  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3665  -19.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1915  -23.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 62 35  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061623 (PS(MonoMe(13,5)/MonoMe(9,5)))

HMDB0061623
     RDKit          3D
PS(MonoMe(13,5)/MonoMe(9,5))
144145  0  0  0  0  0  0  0  0999 V2000
  -17.2192    1.9508   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3342    3.1454   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2570    2.8728    0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3961    1.7328    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2728    1.4250    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4905    0.2898    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7150   -1.0528    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7375   -1.7093    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5371   -3.1707    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9967   -0.7555   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8532   -0.9702   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5889   -1.3488   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4520   -1.5480   -1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1557   -1.9204   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6693   -0.8796    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4766    0.4786   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035    1.4242    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810    2.8233    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798    3.0738   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623    2.6594   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638    3.3571    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    3.1054    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715    1.7387    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    1.6488    1.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253    0.5849    1.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -0.6933    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2338   -2.5668    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -3.1327    0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -4.7668    0.4941 P   0  0  0  0  0  5  0  0  0  0  0  0
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    1.9623   -5.0529    2.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7605   -6.7959   -1.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668   -5.1079    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793   -6.0758    0.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214   -3.8286    0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -0.2940    0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    0.4166   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    0.1673   -1.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    1.4045   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    1.2872    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3407    0.1417    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4338   -0.1972   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643   -0.5945   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1778   -0.8229   -2.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2260   -1.8051   -2.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7851    2.9874    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    4.3799    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9293    4.4121    2.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4643    3.5617    3.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4492    1.1323   -1.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0398   -0.1651   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6009   -1.1214   -3.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4738    0.4025    0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0661    2.3242   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7194    1.1770   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6704    1.5551    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8709    3.4261   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9894    3.9555    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6313    3.7634    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6718    2.5638    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9004    2.0341   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6992    1.1191    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5784    2.2766    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4725   -1.5133    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0311   -1.8050   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6993   -0.0622   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0061623 (PS(MonoMe(13,5)/MonoMe(9,5)))


  Mrv1652303032023572D          

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M  END
> <DATABASE_ID>
HMDB0061623

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H82NO12P/c1-5-7-21-27-40-33-38(3)44(59-40)29-23-17-13-11-9-10-12-14-19-25-31-46(50)56-35-42(36-57-62(54,55)58-37-43(49)48(52)53)61-47(51)32-26-20-16-15-18-24-30-45-39(4)34-41(60-45)28-22-8-6-2/h33-34,42-43H,5-32,35-37,49H2,1-4H3,(H,52,53)(H,54,55)

> <INCHI_KEY>
IPANUAOKKSBPGG-UHFFFAOYSA-N

> <FORMULA>
C48H82NO12P

> <MOLECULAR_WEIGHT>
896.153

> <EXACT_MASS>
895.557464082

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
106.14720673222622

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[hydroxy(2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
11.15164740114177

> <ALOGPS_LOGS>
-5.41

> <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>
242.34140000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[hydroxy(2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0061623 (PS(MonoMe(13,5)/MonoMe(9,5)))

HMDB0061623
     RDKit          3D
PS(MonoMe(13,5)/MonoMe(9,5))
144145  0  0  0  0  0  0  0  0999 V2000
  -17.2192    1.9508   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3342    3.1454   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2570    2.8728    0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3961    1.7328    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2728    1.4250    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4905    0.2898    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7150   -1.0528    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7375   -1.7093    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5371   -3.1707    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9967   -0.7555   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8532   -0.9702   -1.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5889   -1.3488   -0.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4520   -1.5480   -1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1557   -1.9204   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6693   -0.8796    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4766    0.4786   -0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0035    1.4242    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810    2.8233    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798    3.0738   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623    2.6594   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638    3.3571    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    3.1054    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715    1.7387    1.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    1.6488    1.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253    0.5849    1.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -0.6933    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9003   -1.1666    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338   -2.5668    0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -3.1327    0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -4.7668    0.4941 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.4486   -5.5925   -0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623   -5.0529    2.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516   -5.3097    0.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523   -4.7134   -0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322   -5.3620   -1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605   -6.7959   -1.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668   -5.1079    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793   -6.0758    0.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214   -3.8286    0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -0.2940    0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    0.4166   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    0.1673   -1.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    1.4045   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    1.2872    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3407    0.1417    0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4338   -0.1972   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643   -0.5945   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1778   -0.8229   -2.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2260   -1.8051   -2.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2100   -1.6679   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9890   -0.3750   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8211    0.7227   -0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6582    1.6337   -0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8149    3.0377   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7851    2.9874    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    4.3799    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9293    4.4121    2.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4643    3.5617    3.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4492    1.1323   -1.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0398   -0.1651   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6009   -1.1214   -3.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4738    0.4025    0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0661    2.3242   -0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7194    1.1770   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6704    1.5551    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8709    3.4261   -0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9894    3.9555    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6313    3.7634    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6718    2.5638    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9004    2.0341   -0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0181    0.8391    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6992    1.1191    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5784    2.2766    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4725   -1.5133    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0125   -3.3694   -0.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5296   -3.7033    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9124   -3.5029    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0311   -1.8050   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6993   -0.0622   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3722   -0.4933    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8162   -2.2897    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7624   -2.4192   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3778   -0.6881   -2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1881   -2.8805   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3945   -1.9742   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3256   -0.7956    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781   -1.2056    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699    0.3029   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3656    0.7913   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1348    0.9630    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0061623 (PS(MonoMe(13,5)/MonoMe(9,5)))

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      -9.049 -35.101   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.819 -33.767   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.351 -33.607   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.256 -34.852   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.787 -34.691   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.693 -35.937   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.224 -35.776   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.789 -32.623   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.382 -33.249   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.048 -32.479   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.714 -33.249   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.381 -32.479   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.047 -33.249   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.713 -32.479   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.620 -33.249   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.954 -32.479   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.288 -33.249   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.621 -32.479   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.955 -33.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.289 -32.479   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.622 -33.249   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.956 -32.479   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.956 -30.939   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.290 -33.249   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.624 -32.479   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.957 -33.249   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.957 -34.789   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.291 -35.559   0.000  0.00  0.00           O+0
HETATM   29  P   UNK     0      15.291 -37.099   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0      16.831 -37.099   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      15.291 -38.639   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.957 -39.409   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.957 -40.949   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      12.624 -41.719   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      15.291 -41.719   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.625 -40.949   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      15.291 -32.479   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.625 -33.249   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.625 -34.789   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.958 -32.479   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.292 -33.249   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.626 -32.479   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.959 -33.249   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.293 -32.479   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.627 -33.249   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.960 -32.479   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.294 -33.249   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.628 -32.479   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.788 -30.948   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.644 -29.917   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      30.295 -30.628   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.065 -31.961   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      32.596 -32.122   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      33.223 -33.529   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      34.754 -33.690   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      35.381 -35.097   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      36.912 -35.258   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      30.034 -33.106   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -7.543 -34.781   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -6.398 -35.811   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      13.751 -37.099   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      15.291 -43.259   0.000  0.00  0.00           O+0
CONECT    1    2   59                                                       
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   59                                                  
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   61                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   62                                                  
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   58                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   58                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   52   48                                                       
CONECT   59    9   60    1                                                  
CONECT   60   59                                                            
CONECT   61   29                                                            
CONECT   62   35                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END
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3D PDB for HMDB0061623 (PS(MonoMe(13,5)/MonoMe(9,5)))

COMPND    HMDB0061623
HETATM    1  C1  UNL     1     -17.219   1.951  -0.269  1.00  0.00           C  
HETATM    2  C2  UNL     1     -16.334   3.145  -0.031  1.00  0.00           C  
HETATM    3  C3  UNL     1     -15.257   2.873   0.975  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.396   1.733   0.475  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.273   1.425   1.466  1.00  0.00           C  
HETATM    6  C6  UNL     1     -12.491   0.290   0.878  1.00  0.00           C  
HETATM    7  C7  UNL     1     -12.715  -1.053   1.097  1.00  0.00           C  
HETATM    8  C8  UNL     1     -11.738  -1.709   0.339  1.00  0.00           C  
HETATM    9  C9  UNL     1     -11.537  -3.171   0.224  1.00  0.00           C  
HETATM   10  C10 UNL     1     -10.997  -0.755  -0.281  1.00  0.00           C  
HETATM   11  C11 UNL     1      -9.853  -0.970  -1.187  1.00  0.00           C  
HETATM   12  C12 UNL     1      -8.589  -1.349  -0.429  1.00  0.00           C  
HETATM   13  C13 UNL     1      -7.452  -1.548  -1.410  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.156  -1.920  -0.779  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.669  -0.880   0.201  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.477   0.479  -0.484  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.004   1.424   0.570  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.781   2.823   0.139  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.780   3.074  -0.918  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.362   2.659  -0.588  1.00  0.00           C  
HETATM   21  C21 UNL     1      -1.864   3.357   0.629  1.00  0.00           C  
HETATM   22  C22 UNL     1      -0.483   3.105   1.055  1.00  0.00           C  
HETATM   23  C23 UNL     1      -0.071   1.739   1.360  1.00  0.00           C  
HETATM   24  O1  UNL     1       1.068   1.649   1.956  1.00  0.00           O  
HETATM   25  O2  UNL     1      -0.725   0.585   1.095  1.00  0.00           O  
HETATM   26  C24 UNL     1      -0.288  -0.693   1.375  1.00  0.00           C  
HETATM   27  C25 UNL     1       0.900  -1.167   0.501  1.00  0.00           C  
HETATM   28  C26 UNL     1       1.234  -2.567   0.860  1.00  0.00           C  
HETATM   29  O3  UNL     1       2.185  -3.133   0.058  1.00  0.00           O  
HETATM   30  P1  UNL     1       2.412  -4.767   0.494  1.00  0.00           P  
HETATM   31  O4  UNL     1       1.449  -5.593  -0.372  1.00  0.00           O  
HETATM   32  O5  UNL     1       1.962  -5.053   2.089  1.00  0.00           O  
HETATM   33  O6  UNL     1       3.952  -5.310   0.151  1.00  0.00           O  
HETATM   34  C27 UNL     1       4.552  -4.713  -0.934  1.00  0.00           C  
HETATM   35  C28 UNL     1       5.932  -5.362  -1.072  1.00  0.00           C  
HETATM   36  N1  UNL     1       5.760  -6.796  -1.295  1.00  0.00           N  
HETATM   37  C29 UNL     1       6.667  -5.108   0.183  1.00  0.00           C  
HETATM   38  O7  UNL     1       7.079  -6.076   0.866  1.00  0.00           O  
HETATM   39  O8  UNL     1       6.921  -3.829   0.642  1.00  0.00           O  
HETATM   40  O9  UNL     1       1.977  -0.294   0.597  1.00  0.00           O  
HETATM   41  C30 UNL     1       2.445   0.417  -0.542  1.00  0.00           C  
HETATM   42  O10 UNL     1       1.855   0.167  -1.611  1.00  0.00           O  
HETATM   43  C31 UNL     1       3.550   1.404  -0.472  1.00  0.00           C  
HETATM   44  C32 UNL     1       4.475   1.287   0.658  1.00  0.00           C  
HETATM   45  C33 UNL     1       5.341   0.142   0.888  1.00  0.00           C  
HETATM   46  C34 UNL     1       6.434  -0.197  -0.065  1.00  0.00           C  
HETATM   47  C35 UNL     1       6.064  -0.594  -1.432  1.00  0.00           C  
HETATM   48  C36 UNL     1       7.178  -0.823  -2.392  1.00  0.00           C  
HETATM   49  C37 UNL     1       8.226  -1.805  -2.168  1.00  0.00           C  
HETATM   50  C38 UNL     1       9.210  -1.668  -1.078  1.00  0.00           C  
HETATM   51  C39 UNL     1       9.989  -0.375  -1.198  1.00  0.00           C  
HETATM   52  O11 UNL     1       9.821   0.723  -0.515  1.00  0.00           O  
HETATM   53  C40 UNL     1      10.658   1.634  -0.876  1.00  0.00           C  
HETATM   54  C41 UNL     1      10.815   3.038  -0.361  1.00  0.00           C  
HETATM   55  C42 UNL     1      11.785   2.987   0.794  1.00  0.00           C  
HETATM   56  C43 UNL     1      11.985   4.380   1.358  1.00  0.00           C  
HETATM   57  C44 UNL     1      12.929   4.412   2.514  1.00  0.00           C  
HETATM   58  C45 UNL     1      12.464   3.562   3.672  1.00  0.00           C  
HETATM   59  C46 UNL     1      11.449   1.132  -1.864  1.00  0.00           C  
HETATM   60  C47 UNL     1      11.040  -0.165  -2.093  1.00  0.00           C  
HETATM   61  C48 UNL     1      11.601  -1.121  -3.078  1.00  0.00           C  
HETATM   62  O12 UNL     1     -11.474   0.402   0.064  1.00  0.00           O  
HETATM   63  H1  UNL     1     -18.066   2.324  -0.913  1.00  0.00           H  
HETATM   64  H2  UNL     1     -16.719   1.177  -0.891  1.00  0.00           H  
HETATM   65  H3  UNL     1     -17.670   1.555   0.653  1.00  0.00           H  
HETATM   66  H4  UNL     1     -15.871   3.426  -0.995  1.00  0.00           H  
HETATM   67  H5  UNL     1     -16.989   3.956   0.360  1.00  0.00           H  
HETATM   68  H6  UNL     1     -14.631   3.763   1.176  1.00  0.00           H  
HETATM   69  H7  UNL     1     -15.672   2.564   1.958  1.00  0.00           H  
HETATM   70  H8  UNL     1     -13.900   2.034  -0.467  1.00  0.00           H  
HETATM   71  H9  UNL     1     -15.018   0.839   0.401  1.00  0.00           H  
HETATM   72  H10 UNL     1     -13.699   1.119   2.447  1.00  0.00           H  
HETATM   73  H11 UNL     1     -12.578   2.277   1.572  1.00  0.00           H  
HETATM   74  H12 UNL     1     -13.473  -1.513   1.715  1.00  0.00           H  
HETATM   75  H13 UNL     1     -11.013  -3.369  -0.731  1.00  0.00           H  
HETATM   76  H14 UNL     1     -12.530  -3.703   0.237  1.00  0.00           H  
HETATM   77  H15 UNL     1     -10.912  -3.503   1.095  1.00  0.00           H  
HETATM   78  H16 UNL     1     -10.031  -1.805  -1.902  1.00  0.00           H  
HETATM   79  H17 UNL     1      -9.699  -0.062  -1.796  1.00  0.00           H  
HETATM   80  H18 UNL     1      -8.372  -0.493   0.268  1.00  0.00           H  
HETATM   81  H19 UNL     1      -8.816  -2.290   0.108  1.00  0.00           H  
HETATM   82  H20 UNL     1      -7.762  -2.419  -2.057  1.00  0.00           H  
HETATM   83  H21 UNL     1      -7.378  -0.688  -2.081  1.00  0.00           H  
HETATM   84  H22 UNL     1      -6.188  -2.880  -0.267  1.00  0.00           H  
HETATM   85  H23 UNL     1      -5.395  -1.974  -1.586  1.00  0.00           H  
HETATM   86  H24 UNL     1      -6.326  -0.796   1.084  1.00  0.00           H  
HETATM   87  H25 UNL     1      -4.678  -1.206   0.557  1.00  0.00           H  
HETATM   88  H26 UNL     1      -4.670   0.303  -1.241  1.00  0.00           H  
HETATM   89  H27 UNL     1      -6.366   0.791  -1.028  1.00  0.00           H  
HETATM   90  H28 UNL     1      -5.808   1.453   1.362  1.00  0.00           H  
HETATM   91  H29 UNL     1      -4.135   0.963   1.083  1.00  0.00           H  
HETATM   92  H30 UNL     1      -5.761   3.225  -0.245  1.00  0.00           H  
HETATM   93  H31 UNL     1      -4.605   3.427   1.067  1.00  0.00           H  
HETATM   94  H32 UNL     1      -4.092   2.535  -1.837  1.00  0.00           H  
HETATM   95  H33 UNL     1      -3.805   4.166  -1.168  1.00  0.00           H  
HETATM   96  H34 UNL     1      -1.733   2.970  -1.454  1.00  0.00           H  
HETATM   97  H35 UNL     1      -2.382   1.548  -0.476  1.00  0.00           H  
HETATM   98  H36 UNL     1      -1.938   4.466   0.400  1.00  0.00           H  
HETATM   99  H37 UNL     1      -2.591   3.244   1.489  1.00  0.00           H  
HETATM  100  H38 UNL     1      -0.321   3.700   2.008  1.00  0.00           H  
HETATM  101  H39 UNL     1       0.285   3.566   0.361  1.00  0.00           H  
HETATM  102  H40 UNL     1       0.119  -0.714   2.410  1.00  0.00           H  
HETATM  103  H41 UNL     1      -1.106  -1.436   1.251  1.00  0.00           H  
HETATM  104  H42 UNL     1       0.510  -1.210  -0.574  1.00  0.00           H  
HETATM  105  H43 UNL     1       0.312  -3.204   0.854  1.00  0.00           H  
HETATM  106  H44 UNL     1       1.567  -2.562   1.930  1.00  0.00           H  
HETATM  107  H45 UNL     1       1.290  -5.769   2.187  1.00  0.00           H  
HETATM  108  H46 UNL     1       4.701  -3.640  -0.713  1.00  0.00           H  
HETATM  109  H47 UNL     1       4.012  -4.903  -1.887  1.00  0.00           H  
HETATM  110  H48 UNL     1       6.451  -4.893  -1.907  1.00  0.00           H  
HETATM  111  H49 UNL     1       5.940  -7.063  -2.281  1.00  0.00           H  
HETATM  112  H50 UNL     1       6.263  -7.344  -0.586  1.00  0.00           H  
HETATM  113  H51 UNL     1       6.948  -3.675   1.650  1.00  0.00           H  
HETATM  114  H52 UNL     1       2.938   2.392  -0.199  1.00  0.00           H  
HETATM  115  H53 UNL     1       3.948   1.699  -1.446  1.00  0.00           H  
HETATM  116  H54 UNL     1       5.115   2.233   0.685  1.00  0.00           H  
HETATM  117  H55 UNL     1       3.832   1.392   1.616  1.00  0.00           H  
HETATM  118  H56 UNL     1       4.753  -0.805   1.080  1.00  0.00           H  
HETATM  119  H57 UNL     1       5.849   0.304   1.901  1.00  0.00           H  
HETATM  120  H58 UNL     1       7.146   0.667  -0.084  1.00  0.00           H  
HETATM  121  H59 UNL     1       6.978  -1.108   0.380  1.00  0.00           H  
HETATM  122  H60 UNL     1       5.467  -1.559  -1.344  1.00  0.00           H  
HETATM  123  H61 UNL     1       5.299   0.093  -1.887  1.00  0.00           H  
HETATM  124  H62 UNL     1       7.603   0.190  -2.725  1.00  0.00           H  
HETATM  125  H63 UNL     1       6.651  -1.138  -3.373  1.00  0.00           H  
HETATM  126  H64 UNL     1       7.700  -2.814  -1.968  1.00  0.00           H  
HETATM  127  H65 UNL     1       8.776  -2.072  -3.136  1.00  0.00           H  
HETATM  128  H66 UNL     1      10.002  -2.480  -1.288  1.00  0.00           H  
HETATM  129  H67 UNL     1       8.871  -1.813  -0.089  1.00  0.00           H  
HETATM  130  H68 UNL     1      11.173   3.715  -1.169  1.00  0.00           H  
HETATM  131  H69 UNL     1       9.830   3.455  -0.028  1.00  0.00           H  
HETATM  132  H70 UNL     1      12.725   2.532   0.458  1.00  0.00           H  
HETATM  133  H71 UNL     1      11.315   2.369   1.582  1.00  0.00           H  
HETATM  134  H72 UNL     1      11.002   4.764   1.697  1.00  0.00           H  
HETATM  135  H73 UNL     1      12.366   5.082   0.584  1.00  0.00           H  
HETATM  136  H74 UNL     1      12.920   5.477   2.894  1.00  0.00           H  
HETATM  137  H75 UNL     1      13.970   4.195   2.273  1.00  0.00           H  
HETATM  138  H76 UNL     1      12.718   3.998   4.663  1.00  0.00           H  
HETATM  139  H77 UNL     1      12.937   2.562   3.631  1.00  0.00           H  
HETATM  140  H78 UNL     1      11.362   3.386   3.592  1.00  0.00           H  
HETATM  141  H79 UNL     1      12.251   1.638  -2.383  1.00  0.00           H  
HETATM  142  H80 UNL     1      12.709  -0.935  -3.152  1.00  0.00           H  
HETATM  143  H81 UNL     1      11.221  -0.954  -4.108  1.00  0.00           H  
HETATM  144  H82 UNL     1      11.494  -2.175  -2.753  1.00  0.00           H  
CONECT    1    2   63   64   65
CONECT    2    3   66   67
CONECT    3    4   68   69
CONECT    4    5   70   71
CONECT    5    6   72   73
CONECT    6    7    7   62
CONECT    7    8   74
CONECT    8    9   10   10
CONECT    9   75   76   77
CONECT   10   11   62
CONECT   11   12   78   79
CONECT   12   13   80   81
CONECT   13   14   82   83
CONECT   14   15   84   85
CONECT   15   16   86   87
CONECT   16   17   88   89
CONECT   17   18   90   91
CONECT   18   19   92   93
CONECT   19   20   94   95
CONECT   20   21   96   97
CONECT   21   22   98   99
CONECT   22   23  100  101
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27  102  103
CONECT   27   28   40  104
CONECT   28   29  105  106
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32  107
CONECT   33   34
CONECT   34   35  108  109
CONECT   35   36   37  110
CONECT   36  111  112
CONECT   37   38   38   39
CONECT   39  113
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44  114  115
CONECT   44   45  116  117
CONECT   45   46  118  119
CONECT   46   47  120  121
CONECT   47   48  122  123
CONECT   48   49  124  125
CONECT   49   50  126  127
CONECT   50   51  128  129
CONECT   51   52   60   60
CONECT   52   53
CONECT   53   54   59   59
CONECT   54   55  130  131
CONECT   55   56  132  133
CONECT   56   57  134  135
CONECT   57   58  136  137
CONECT   58  138  139  140
CONECT   59   60  141
CONECT   60   61
CONECT   61  142  143  144
END
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SMILES for HMDB0061623 (PS(MonoMe(13,5)/MonoMe(9,5)))

CCCCCC1=CC(C)=C(CCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCC2=C(C)C=C(CCCCC)O2)O1
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INCHI for HMDB0061623 (PS(MonoMe(13,5)/MonoMe(9,5)))

InChI=1S/C48H82NO12P/c1-5-7-21-27-40-33-38(3)44(59-40)29-23-17-13-11-9-10-12-14-19-25-31-46(50)56-35-42(36-57-62(54,55)58-37-43(49)48(52)53)61-47(51)32-26-20-16-15-18-24-30-45-39(4)34-41(60-45)28-22-8-6-2/h33-34,42-43H,5-32,35-37,49H2,1-4H3,(H,52,53)(H,54,55)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Phosphatidylserine(13m5/9m5)HMDB
Phosphatidylserine(monome(13,5)/monome(9,5))HMDB
PS(13M5/9M5)HMDB
Chemical FormulaC48H82NO12P
Average Molecular Weight896.153
Monoisotopic Molecular Weight895.557464082
IUPAC Name2-amino-3-{[hydroxy(2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid
Traditional Name2-amino-3-{[hydroxy(2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}-3-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}propoxy)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)CCCCCCCCC2=C(C)C=C(CCCCC)O2)O1
InChI Identifier
InChI=1S/C48H82NO12P/c1-5-7-21-27-40-33-38(3)44(59-40)29-23-17-13-11-9-10-12-14-19-25-31-46(50)56-35-42(36-57-62(54,55)58-37-43(49)48(52)53)61-47(51)32-26-20-16-15-18-24-30-45-39(4)34-41(60-45)28-22-8-6-2/h33-34,42-43H,5-32,35-37,49H2,1-4H3,(H,52,53)(H,54,55)
InChI KeyIPANUAOKKSBPGG-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
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 Solubility0.0041 g/LALOGPS
logP4.26ALOGPS
logP11.15ChemAxon
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 Count42ChemAxon
Refractivity242.34 m³·mol⁻¹ChemAxon
Polarizability106.15 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]+288.59130932474
DeepCCS[M-H]-286.07830932474
DeepCCS[M-2H]-320.12530932474
DeepCCS[M+Na]+295.73630932474
AllCCS[M+H]+285.732859911
AllCCS[M+H-H2O]+285.832859911
AllCCS[M+NH4]+285.632859911
AllCCS[M+Na]+285.632859911
AllCCS[M-H]-285.032859911
AllCCS[M+Na-2H]-292.132859911
AllCCS[M+HCOO]-300.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PS(MonoMe(13,5)/MonoMe(9,5))CCCCCC1=CC(C)=C(CCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCC2=C(C)C=C(CCCCC)O2)O15869.7Standard polar33892256
PS(MonoMe(13,5)/MonoMe(9,5))CCCCCC1=CC(C)=C(CCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCC2=C(C)C=C(CCCCC)O2)O15450.4Standard non polar33892256
PS(MonoMe(13,5)/MonoMe(9,5))CCCCCC1=CC(C)=C(CCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(=O)CCCCCCCCC2=C(C)C=C(CCCCC)O2)O16065.5Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/MonoMe(9,5)) 10V, Negative-QTOFsplash10-0006-0000000090-5b7a4b9c2feaa14ebbe42021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/MonoMe(9,5)) 20V, Negative-QTOFsplash10-0006-0000000090-4c95d7d1b63042d1a3442021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/MonoMe(9,5)) 40V, Negative-QTOFsplash10-0btc-0007800090-8a7afe248341646b27d42021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/MonoMe(9,5)) 10V, Positive-QTOFsplash10-0159-0000000169-a44e965488b7355a2b612021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/MonoMe(9,5)) 20V, Positive-QTOFsplash10-014i-0000000029-16c55761d4f5556c25b42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/MonoMe(9,5)) 40V, Positive-QTOFsplash10-0a4i-0090000331-dde7b5c0f757b81f8e622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/MonoMe(9,5)) 10V, Positive-QTOFsplash10-0yvi-0000000999-12545b999d3b91de44482021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/MonoMe(9,5)) 20V, Positive-QTOFsplash10-0yvo-0900000999-9291dbd1bccfd869bef62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/MonoMe(9,5)) 40V, Positive-QTOFsplash10-0yvo-0900000999-9291dbd1bccfd869bef62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/MonoMe(9,5)) 10V, Positive-QTOFsplash10-0002-0000000190-01b8f51e2608f58500022021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/MonoMe(9,5)) 20V, Positive-QTOFsplash10-03dj-0001141970-10ae409f290690e7c1e52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PS(MonoMe(13,5)/MonoMe(9,5)) 40V, Positive-QTOFsplash10-03di-0001141930-4eaab3cead1ddd28fa892021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem 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]