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Showing metabocard for PC(DiMe(13,5)/MonoMe(9,5)) (HMDB0061416)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (77)transporters (1) Show 78 proteinsXML
enzymes (77)transporters (1) Show 78 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2014-04-11 21:54:48 UTC
Update Date2022-11-30 19:11:51 UTC
HMDB IDHMDB0061416
Secondary Accession Numbers
  • HMDB61416
Metabolite Identification
Common NamePC(DiMe(13,5)/MonoMe(9,5))
DescriptionPC(DiMe(13,5)/MonoMe(9,5)) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines 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. PC(DiMe(13,5)/MonoMe(9,5)), in particular, consists of one chain of 14,17-epoxy-15-methyldocosa-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-methyldocosa-14,16-dienoic moiety is derived from fish oil, while the 10,13-epoxy-11-methyloctadeca-10,12-dienoic moiety is derived from fish oil. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. 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. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC.
Structure
Data?1563866183
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061416 (PC(DiMe(13,5)/MonoMe(9,5)))

1-14,17-epoxy-15-methyldocosa-14,16-dienoyl-2-10,13-epoxy-11-methyloctadeca-10,12-dienoyl-sn-glycero-3-phosphocholine
  Mrv1652303032023442D          

 64 65  0  0  0  0            999 V2000
    8.9060  -22.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1915  -22.3497    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7790  -23.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6040  -21.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770  -21.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770  -21.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626  -20.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626  -19.8747    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9376  -19.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5876  -19.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626  -19.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770  -18.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481  -17.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336  -16.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9047  -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
    2.4757  -17.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613  -17.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  CHG  1   2   1
M  END
Download

3D MOL for HMDB0061416 (PC(DiMe(13,5)/MonoMe(9,5)))

HMDB0061416
     RDKit          3D
PC(DiMe(13,5)/MonoMe(9,5))
154155  0  0  0  0  0  0  0  0999 V2000
   -8.8362   -2.7345    6.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5934   -1.3052    5.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1126   -1.0966    5.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630   -2.0068    4.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0744   -1.7790    4.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408   -2.6800    3.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607   -2.3146    2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070   -3.3474    1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -3.3774   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591   -4.3171    2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9904   -2.9261   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2553    7.3892   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389    5.2750    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -3.8515    3.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8824   -3.2326    6.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3083   -3.2757    5.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4995   -2.7631    7.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0921   -1.7308    3.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7414   -3.0613    4.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6128   -2.0398    5.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8755   -0.7134    4.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510   -1.3669    1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090   -2.8608   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034   -2.8818   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813   -4.4591   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819   -6.3154    2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202   -6.0489    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484   -5.4777    2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
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 62153  1  0
 62154  1  0
M  CHG  1  59   1
M  END
Download

3D SDF for HMDB0061416 (PC(DiMe(13,5)/MonoMe(9,5)))

1-14,17-epoxy-15-methyldocosa-14,16-dienoyl-2-10,13-epoxy-11-methyloctadeca-10,12-dienoyl-sn-glycero-3-phosphocholine
  Mrv1652303032023442D          

 64 65  0  0  0  0            999 V2000
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 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
HMDB0061416

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1=C(CCCCC)OC(CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)COP(O)(=O)OCC[N+](C)(C)C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C51H90NO10P/c1-9-11-25-31-45-39-42(3)47(60-45)32-27-21-19-20-24-30-36-51(54)61-46(41-59-63(55,56)58-38-37-52(6,7)8)40-57-50(53)35-29-23-18-16-14-13-15-17-22-28-34-49-44(5)43(4)48(62-49)33-26-12-10-2/h39,46H,9-38,40-41H2,1-8H3/p+1

> <INCHI_KEY>
CCKYYJHFYJCWOD-UHFFFAOYSA-O

> <FORMULA>
C51H91NO10P

> <MOLECULAR_WEIGHT>
909.2427

> <EXACT_MASS>
908.638059649

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
112.46476138768863

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
10.285376966528254

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550861887704242

> <JCHEM_PKA_STRONGEST_BASIC>
-2.32058485608069

> <JCHEM_POLAR_SURFACE_AREA>
134.64

> <JCHEM_REFRACTIVITY>
267.53560000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy(2-(trimethylammonio)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0061416 (PC(DiMe(13,5)/MonoMe(9,5)))

HMDB0061416
     RDKit          3D
PC(DiMe(13,5)/MonoMe(9,5))
154155  0  0  0  0  0  0  0  0999 V2000
   -8.8362   -2.7345    6.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5934   -1.3052    5.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1126   -1.0966    5.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5630   -2.0068    4.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0744   -1.7790    4.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5408   -2.6800    3.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607   -2.3146    2.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070   -3.3474    1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -3.3774   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591   -4.3171    2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -5.6193    1.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -5.6268    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -4.7056    0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023   -4.8056    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -3.8373   -0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862   -3.9169   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904   -2.9261   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957   -3.1035   -1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -2.2509   -2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3732   -2.7165   -2.8895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   -1.0412   -3.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612   -0.4051   -3.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880   -0.0709   -5.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    0.8959   -5.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4042   -6.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    0.9128   -7.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2888    2.4538   -5.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    2.4083   -4.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    1.2409   -4.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -0.1022   -4.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519   -1.2528   -4.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -1.2980   -5.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489   -2.3779   -4.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -2.5597   -3.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -1.5866   -3.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -0.2365   -2.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    0.0737   -1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -0.3182   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -0.0074    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -0.7955    1.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -0.1369    2.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -0.6941    3.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6064   -1.1399    4.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -0.2895    4.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498    0.2175    2.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -0.9185    1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    1.1947    2.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    2.3772    2.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    1.2598    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328    2.5366   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.8686   -3.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    1.7070   -2.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6934    3.0991   -2.2176 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.8414    2.9046   -1.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305    4.2088   -3.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069    3.8520   -1.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511    4.8706   -2.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6881    5.5283   -1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913    6.1291   -0.2410 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.3736    6.4020   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    7.3892   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389    5.2750    0.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -3.8515    3.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8824   -3.2326    6.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3083   -3.2757    5.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4995   -2.7631    7.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0726   -1.0950    4.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9850   -0.6258    6.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8977   -0.0400    5.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382   -1.3470    6.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0921   -1.7308    3.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7414   -3.0613    4.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6128   -2.0398    5.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8755   -0.7134    4.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510   -1.3669    1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090   -2.8608   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034   -2.8818   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3819   -6.3154    2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202   -6.0489    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484   -5.4777    2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   -6.6704    1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706   -4.9602   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140   -3.6461    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -5.8381    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9289   -4.5194    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952   -2.8057   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -4.1253   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188   -4.9356   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6202   -1.0529   -4.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8504    3.4340   -5.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783    3.3275   -4.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 41 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 22 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 53 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  1  0
 59 62  1  0
 10 63  1  0
 63  6  1  0
 49 39  2  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  2 68  1  0
  3 69  1  0
  3 70  1  0
  4 71  1  0
  4 72  1  0
  5 73  1  0
  5 74  1  0
  7 75  1  0
  9 76  1  0
  9 77  1  0
  9 78  1  0
 11 79  1  0
 11 80  1  0
 12 81  1  0
 12 82  1  0
 13 83  1  0
 13 84  1  0
 14 85  1  0
 14 86  1  0
 15 87  1  0
 15 88  1  0
 16 89  1  0
 16 90  1  0
 17 91  1  0
 17 92  1  0
 18 93  1  0
 18 94  1  0
 22 95  1  0
 23 96  1  0
 23 97  1  0
 27 98  1  0
 27 99  1  0
 28100  1  0
 28101  1  0
 29102  1  0
 29103  1  0
 30104  1  0
 30105  1  0
 31106  1  0
 31107  1  0
 32108  1  0
 32109  1  0
 33110  1  0
 33111  1  0
 34112  1  0
 34113  1  0
 35114  1  0
 35115  1  0
 36116  1  0
 36117  1  0
 37118  1  0
 37119  1  0
 38120  1  0
 38121  1  0
 42122  1  0
 42123  1  0
 43124  1  0
 43125  1  0
 44126  1  0
 44127  1  0
 45128  1  0
 45129  1  0
 46130  1  0
 46131  1  0
 46132  1  0
 48133  1  0
 48134  1  0
 48135  1  0
 50136  1  0
 50137  1  0
 50138  1  0
 51139  1  0
 51140  1  0
 55141  1  0
 57142  1  0
 57143  1  0
 58144  1  0
 58145  1  0
 60146  1  0
 60147  1  0
 60148  1  0
 61149  1  0
 61150  1  0
 61151  1  0
 62152  1  0
 62153  1  0
 62154  1  0
M  CHG  1  59   1
M  END
Download

PDB for HMDB0061416 (PC(DiMe(13,5)/MonoMe(9,5)))

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1-14,17-epoxy-15-methyldocosa-14,16-dienoyl-2-10,1
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-20         0                                  
HETATM    1  C   UNK     0      16.625 -42.489   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      15.291 -41.719   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0      14.521 -43.053   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.061 -40.386   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.957 -40.949   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.957 -39.409   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.624 -38.639   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0      12.624 -37.099   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      11.084 -37.099   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      14.164 -37.099   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      12.624 -35.559   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.957 -34.789   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.957 -33.249   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.624 -32.479   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.290 -33.249   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.956 -32.479   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.956 -30.939   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.622 -33.249   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.289 -32.479   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.955 -33.249   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.621 -32.479   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.288 -33.249   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.954 -32.479   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.620 -33.249   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.713 -32.479   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.047 -33.249   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.381 -32.479   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.714 -33.249   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.048 -32.479   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.382 -33.249   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.543 -34.781   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.398 -35.811   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.049 -35.101   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.675 -36.508   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.819 -33.767   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.789 -32.623   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -11.351 -33.607   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.256 -34.852   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.787 -34.691   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.693 -35.937   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -16.224 -35.776   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.291 -32.479   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.625 -33.249   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      16.625 -34.789   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      17.958 -32.479   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.292 -33.249   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.626 -32.479   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.959 -33.249   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      23.293 -32.479   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.627 -33.249   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.960 -32.479   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      27.294 -33.249   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.628 -32.479   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      28.788 -30.948   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.644 -29.917   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      30.295 -30.628   0.000  0.00  0.00           C+0
HETATM   57  H   UNK     0      30.921 -29.221   0.000  0.00  0.00           H+0
HETATM   58  C   UNK     0      31.065 -31.961   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      30.034 -33.106   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      32.596 -32.122   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      33.223 -33.529   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      34.754 -33.690   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      35.381 -35.097   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      36.912 -35.258   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   42                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35   30                                                       
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   13   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   59                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58   53                                                       
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  130    0
END
Download

3D PDB for HMDB0061416 (PC(DiMe(13,5)/MonoMe(9,5)))

COMPND    HMDB0061416
HETATM    1  C1  UNL     1      -8.836  -2.735   6.288  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.593  -1.305   5.889  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.113  -1.097   5.691  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.563  -2.007   4.613  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.074  -1.779   4.416  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.541  -2.680   3.354  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.561  -2.315   2.025  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.007  -3.347   1.320  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.880  -3.377  -0.157  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.659  -4.317   2.228  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.019  -5.619   1.942  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.549  -5.627   1.829  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.027  -4.706   0.776  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.502  -4.806   0.705  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.004  -3.837  -0.350  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.486  -3.917  -0.478  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.990  -2.926  -1.526  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.496  -3.104  -1.608  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.212  -2.251  -2.539  1.00  0.00           C  
HETATM   20  O1  UNL     1       6.373  -2.717  -2.890  1.00  0.00           O  
HETATM   21  O2  UNL     1       4.845  -1.041  -3.088  1.00  0.00           O  
HETATM   22  C20 UNL     1       5.761  -0.405  -3.982  1.00  0.00           C  
HETATM   23  C21 UNL     1       5.088  -0.071  -5.255  1.00  0.00           C  
HETATM   24  O3  UNL     1       4.094   0.896  -5.151  1.00  0.00           O  
HETATM   25  C22 UNL     1       3.300   1.404  -6.154  1.00  0.00           C  
HETATM   26  O4  UNL     1       3.492   0.913  -7.318  1.00  0.00           O  
HETATM   27  C23 UNL     1       2.289   2.454  -5.931  1.00  0.00           C  
HETATM   28  C24 UNL     1       1.568   2.408  -4.641  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.694   1.241  -4.374  1.00  0.00           C  
HETATM   30  C26 UNL     1       1.298  -0.102  -4.396  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.352  -1.253  -4.098  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.790  -1.298  -5.044  1.00  0.00           C  
HETATM   33  C29 UNL     1      -1.749  -2.378  -4.889  1.00  0.00           C  
HETATM   34  C30 UNL     1      -2.639  -2.560  -3.719  1.00  0.00           C  
HETATM   35  C31 UNL     1      -3.660  -1.587  -3.396  1.00  0.00           C  
HETATM   36  C32 UNL     1      -3.565  -0.237  -2.901  1.00  0.00           C  
HETATM   37  C33 UNL     1      -3.122   0.074  -1.520  1.00  0.00           C  
HETATM   38  C34 UNL     1      -1.760  -0.318  -1.179  1.00  0.00           C  
HETATM   39  C35 UNL     1      -1.399  -0.007   0.260  1.00  0.00           C  
HETATM   40  O5  UNL     1      -1.285  -0.795   1.268  1.00  0.00           O  
HETATM   41  C36 UNL     1      -0.946  -0.137   2.378  1.00  0.00           C  
HETATM   42  C37 UNL     1      -0.720  -0.694   3.714  1.00  0.00           C  
HETATM   43  C38 UNL     1       0.606  -1.140   4.134  1.00  0.00           C  
HETATM   44  C39 UNL     1       1.794  -0.289   4.150  1.00  0.00           C  
HETATM   45  C40 UNL     1       2.350   0.217   2.878  1.00  0.00           C  
HETATM   46  C41 UNL     1       2.738  -0.919   1.934  1.00  0.00           C  
HETATM   47  C42 UNL     1      -0.840   1.195   2.033  1.00  0.00           C  
HETATM   48  C43 UNL     1      -0.513   2.377   2.879  1.00  0.00           C  
HETATM   49  C44 UNL     1      -1.130   1.260   0.683  1.00  0.00           C  
HETATM   50  C45 UNL     1      -1.133   2.537  -0.117  1.00  0.00           C  
HETATM   51  C46 UNL     1       6.259   0.869  -3.273  1.00  0.00           C  
HETATM   52  O6  UNL     1       5.217   1.707  -2.991  1.00  0.00           O  
HETATM   53  P1  UNL     1       5.693   3.099  -2.218  1.00  0.00           P  
HETATM   54  O7  UNL     1       6.841   2.905  -1.258  1.00  0.00           O  
HETATM   55  O8  UNL     1       6.230   4.209  -3.406  1.00  0.00           O  
HETATM   56  O9  UNL     1       4.407   3.852  -1.411  1.00  0.00           O  
HETATM   57  C47 UNL     1       3.851   4.871  -2.184  1.00  0.00           C  
HETATM   58  C48 UNL     1       2.688   5.528  -1.490  1.00  0.00           C  
HETATM   59  N1  UNL     1       2.991   6.129  -0.241  1.00  0.00           N1+
HETATM   60  C49 UNL     1       4.374   6.402  -0.007  1.00  0.00           C  
HETATM   61  C50 UNL     1       2.255   7.389  -0.056  1.00  0.00           C  
HETATM   62  C51 UNL     1       2.539   5.275   0.872  1.00  0.00           C  
HETATM   63  O10 UNL     1      -4.006  -3.852   3.403  1.00  0.00           O  
HETATM   64  H1  UNL     1      -7.882  -3.233   6.516  1.00  0.00           H  
HETATM   65  H2  UNL     1      -9.308  -3.276   5.427  1.00  0.00           H  
HETATM   66  H3  UNL     1      -9.500  -2.763   7.187  1.00  0.00           H  
HETATM   67  H4  UNL     1      -9.073  -1.095   4.908  1.00  0.00           H  
HETATM   68  H5  UNL     1      -8.985  -0.626   6.654  1.00  0.00           H  
HETATM   69  H6  UNL     1      -6.898  -0.040   5.477  1.00  0.00           H  
HETATM   70  H7  UNL     1      -6.538  -1.347   6.631  1.00  0.00           H  
HETATM   71  H8  UNL     1      -7.092  -1.731   3.675  1.00  0.00           H  
HETATM   72  H9  UNL     1      -6.741  -3.061   4.817  1.00  0.00           H  
HETATM   73  H10 UNL     1      -4.613  -2.040   5.399  1.00  0.00           H  
HETATM   74  H11 UNL     1      -4.876  -0.713   4.238  1.00  0.00           H  
HETATM   75  H12 UNL     1      -4.951  -1.367   1.613  1.00  0.00           H  
HETATM   76  H13 UNL     1      -3.009  -2.861  -0.556  1.00  0.00           H  
HETATM   77  H14 UNL     1      -4.803  -2.882  -0.551  1.00  0.00           H  
HETATM   78  H15 UNL     1      -3.881  -4.459  -0.446  1.00  0.00           H  
HETATM   79  H16 UNL     1      -3.382  -6.315   2.762  1.00  0.00           H  
HETATM   80  H17 UNL     1      -3.520  -6.049   1.024  1.00  0.00           H  
HETATM   81  H18 UNL     1      -1.048  -5.478   2.816  1.00  0.00           H  
HETATM   82  H19 UNL     1      -1.256  -6.670   1.488  1.00  0.00           H  
HETATM   83  H20 UNL     1      -1.471  -4.960  -0.196  1.00  0.00           H  
HETATM   84  H21 UNL     1      -1.314  -3.646   1.022  1.00  0.00           H  
HETATM   85  H22 UNL     1       0.764  -5.838   0.392  1.00  0.00           H  
HETATM   86  H23 UNL     1       0.929  -4.519   1.682  1.00  0.00           H  
HETATM   87  H24 UNL     1       0.695  -2.806  -0.086  1.00  0.00           H  
HETATM   88  H25 UNL     1       0.538  -4.125  -1.312  1.00  0.00           H  
HETATM   89  H26 UNL     1       2.719  -4.936  -0.910  1.00  0.00           H  
HETATM   90  H27 UNL     1       3.029  -3.813   0.469  1.00  0.00           H  
HETATM   91  H28 UNL     1       2.532  -3.128  -2.504  1.00  0.00           H  
HETATM   92  H29 UNL     1       2.765  -1.882  -1.242  1.00  0.00           H  
HETATM   93  H30 UNL     1       4.618  -4.208  -1.868  1.00  0.00           H  
HETATM   94  H31 UNL     1       4.934  -3.040  -0.575  1.00  0.00           H  
HETATM   95  H32 UNL     1       6.620  -1.053  -4.129  1.00  0.00           H  
HETATM   96  H33 UNL     1       4.592  -0.975  -5.719  1.00  0.00           H  
HETATM   97  H34 UNL     1       5.802   0.273  -6.043  1.00  0.00           H  
HETATM   98  H35 UNL     1       1.607   2.514  -6.818  1.00  0.00           H  
HETATM   99  H36 UNL     1       2.850   3.434  -5.971  1.00  0.00           H  
HETATM  100  H37 UNL     1       0.978   3.328  -4.430  1.00  0.00           H  
HETATM  101  H38 UNL     1       2.360   2.403  -3.829  1.00  0.00           H  
HETATM  102  H39 UNL     1      -0.194   1.349  -5.040  1.00  0.00           H  
HETATM  103  H40 UNL     1       0.266   1.404  -3.339  1.00  0.00           H  
HETATM  104  H41 UNL     1       2.161  -0.224  -3.700  1.00  0.00           H  
HETATM  105  H42 UNL     1       1.705  -0.298  -5.427  1.00  0.00           H  
HETATM  106  H43 UNL     1       0.968  -2.216  -4.284  1.00  0.00           H  
HETATM  107  H44 UNL     1       0.074  -1.241  -3.065  1.00  0.00           H  
HETATM  108  H45 UNL     1      -0.329  -1.396  -6.089  1.00  0.00           H  
HETATM  109  H46 UNL     1      -1.268  -0.284  -5.072  1.00  0.00           H  
HETATM  110  H47 UNL     1      -1.127  -3.358  -4.921  1.00  0.00           H  
HETATM  111  H48 UNL     1      -2.343  -2.492  -5.864  1.00  0.00           H  
HETATM  112  H49 UNL     1      -1.981  -2.885  -2.874  1.00  0.00           H  
HETATM  113  H50 UNL     1      -3.176  -3.576  -3.943  1.00  0.00           H  
HETATM  114  H51 UNL     1      -4.291  -1.493  -4.394  1.00  0.00           H  
HETATM  115  H52 UNL     1      -4.467  -2.185  -2.793  1.00  0.00           H  
HETATM  116  H53 UNL     1      -3.012   0.439  -3.656  1.00  0.00           H  
HETATM  117  H54 UNL     1      -4.625   0.229  -3.011  1.00  0.00           H  
HETATM  118  H55 UNL     1      -3.904  -0.376  -0.837  1.00  0.00           H  
HETATM  119  H56 UNL     1      -3.289   1.194  -1.321  1.00  0.00           H  
HETATM  120  H57 UNL     1      -1.437  -1.338  -1.313  1.00  0.00           H  
HETATM  121  H58 UNL     1      -1.005   0.312  -1.752  1.00  0.00           H  
HETATM  122  H59 UNL     1      -1.409  -1.590   3.820  1.00  0.00           H  
HETATM  123  H60 UNL     1      -1.191   0.008   4.507  1.00  0.00           H  
HETATM  124  H61 UNL     1       0.469  -1.542   5.214  1.00  0.00           H  
HETATM  125  H62 UNL     1       0.806  -2.130   3.590  1.00  0.00           H  
HETATM  126  H63 UNL     1       2.642  -0.864   4.657  1.00  0.00           H  
HETATM  127  H64 UNL     1       1.658   0.580   4.857  1.00  0.00           H  
HETATM  128  H65 UNL     1       3.368   0.688   3.148  1.00  0.00           H  
HETATM  129  H66 UNL     1       1.856   0.974   2.317  1.00  0.00           H  
HETATM  130  H67 UNL     1       1.857  -1.146   1.316  1.00  0.00           H  
HETATM  131  H68 UNL     1       3.122  -1.780   2.505  1.00  0.00           H  
HETATM  132  H69 UNL     1       3.558  -0.568   1.284  1.00  0.00           H  
HETATM  133  H70 UNL     1       0.384   2.862   2.483  1.00  0.00           H  
HETATM  134  H71 UNL     1      -0.305   2.079   3.927  1.00  0.00           H  
HETATM  135  H72 UNL     1      -1.335   3.130   2.822  1.00  0.00           H  
HETATM  136  H73 UNL     1      -1.114   2.295  -1.199  1.00  0.00           H  
HETATM  137  H74 UNL     1      -0.227   3.126   0.096  1.00  0.00           H  
HETATM  138  H75 UNL     1      -2.078   3.089   0.069  1.00  0.00           H  
HETATM  139  H76 UNL     1       6.844   0.519  -2.402  1.00  0.00           H  
HETATM  140  H77 UNL     1       6.961   1.382  -3.957  1.00  0.00           H  
HETATM  141  H78 UNL     1       6.666   4.987  -2.952  1.00  0.00           H  
HETATM  142  H79 UNL     1       3.504   4.409  -3.131  1.00  0.00           H  
HETATM  143  H80 UNL     1       4.656   5.571  -2.433  1.00  0.00           H  
HETATM  144  H81 UNL     1       1.834   4.837  -1.358  1.00  0.00           H  
HETATM  145  H82 UNL     1       2.306   6.329  -2.188  1.00  0.00           H  
HETATM  146  H83 UNL     1       4.827   7.063  -0.787  1.00  0.00           H  
HETATM  147  H84 UNL     1       4.983   5.481   0.168  1.00  0.00           H  
HETATM  148  H85 UNL     1       4.453   6.981   0.941  1.00  0.00           H  
HETATM  149  H86 UNL     1       2.735   8.211  -0.597  1.00  0.00           H  
HETATM  150  H87 UNL     1       2.122   7.585   1.012  1.00  0.00           H  
HETATM  151  H88 UNL     1       1.220   7.214  -0.475  1.00  0.00           H  
HETATM  152  H89 UNL     1       3.168   4.370   0.915  1.00  0.00           H  
HETATM  153  H90 UNL     1       2.576   5.832   1.833  1.00  0.00           H  
HETATM  154  H91 UNL     1       1.468   4.998   0.734  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6   73   74
CONECT    6    7    7   63
CONECT    7    8   75
CONECT    8    9   10   10
CONECT    9   76   77   78
CONECT   10   11   63
CONECT   11   12   79   80
CONECT   12   13   81   82
CONECT   13   14   83   84
CONECT   14   15   85   86
CONECT   15   16   87   88
CONECT   16   17   89   90
CONECT   17   18   91   92
CONECT   18   19   93   94
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   51   95
CONECT   23   24   96   97
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   98   99
CONECT   28   29  100  101
CONECT   29   30  102  103
CONECT   30   31  104  105
CONECT   31   32  106  107
CONECT   32   33  108  109
CONECT   33   34  110  111
CONECT   34   35  112  113
CONECT   35   36  114  115
CONECT   36   37  116  117
CONECT   37   38  118  119
CONECT   38   39  120  121
CONECT   39   40   49   49
CONECT   40   41
CONECT   41   42   47   47
CONECT   42   43  122  123
CONECT   43   44  124  125
CONECT   44   45  126  127
CONECT   45   46  128  129
CONECT   46  130  131  132
CONECT   47   48   49
CONECT   48  133  134  135
CONECT   49   50
CONECT   50  136  137  138
CONECT   51   52  139  140
CONECT   52   53
CONECT   53   54   54   55   56
CONECT   55  141
CONECT   56   57
CONECT   57   58  142  143
CONECT   58   59  144  145
CONECT   59   60   61   62
CONECT   60  146  147  148
CONECT   61  149  150  151
CONECT   62  152  153  154
END
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SMILES for HMDB0061416 (PC(DiMe(13,5)/MonoMe(9,5)))

[H]C1=C(CCCCC)OC(CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)COP(O)(=O)OCC[N+](C)(C)C)=C1C
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INCHI for HMDB0061416 (PC(DiMe(13,5)/MonoMe(9,5)))

InChI=1S/C51H90NO10P/c1-9-11-25-31-45-39-42(3)47(60-45)32-27-21-19-20-24-30-36-51(54)61-46(41-59-63(55,56)58-38-37-52(6,7)8)40-57-50(53)35-29-23-18-16-14-13-15-17-22-28-34-49-44(5)43(4)48(62-49)33-26-12-10-2/h39,46H,9-38,40-41H2,1-8H3/p+1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PC(DiMe(13,5)/MonoMe(9,5))SMPDB
Phosphatidylcholine(13D5/9M5)SMPDB
Phosphatidylcholine(DiMe(13,5)/MonoMe(9,5))SMPDB
PC(13D5/9M5)SMPDB
Chemical FormulaC51H91NO10P
Average Molecular Weight909.2427
Monoisotopic Molecular Weight908.638059649
IUPAC Name(3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy)[2-(trimethylazaniumyl)ethoxy]phosphinic acid
Traditional Name3-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propoxy(2-(trimethylammonio)ethoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H]C1=C(CCCCC)OC(CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)COP(O)(=O)OCC[N+](C)(C)C)=C1C
InChI Identifier
InChI=1S/C51H90NO10P/c1-9-11-25-31-45-39-42(3)47(60-45)32-27-21-19-20-24-30-36-51(54)61-46(41-59-63(55,56)58-38-37-52(6,7)8)40-57-50(53)35-29-23-18-16-14-13-15-17-22-28-34-49-44(5)43(4)48(62-49)33-26-12-10-2/h39,46H,9-38,40-41H2,1-8H3/p+1
InChI KeyCCKYYJHFYJCWOD-UHFFFAOYSA-O
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphocholines
Direct ParentPhosphatidylcholines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphocholine
  • Furanoid fatty acid
  • Phosphocholine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Furan
  • Tetraalkylammonium salt
  • Heteroaromatic compound
  • Quaternary ammonium salt
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic salt
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0016 g/LALOGPS
logP5.48ALOGPS
logP10.29ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area134.64 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity267.54 m³·mol⁻¹ChemAxon
Polarizability112.46 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
DarkChem[M+H]+307.07231661259
DarkChem[M-H]-294.5331661259
DeepCCS[M+H]+304.53330932474
DeepCCS[M-H]-302.20830932474
DeepCCS[M-2H]-335.09230932474
DeepCCS[M+Na]+310.27330932474
AllCCS[M+H]+309.432859911
AllCCS[M+H-H2O]+309.732859911
AllCCS[M+NH4]+309.132859911
AllCCS[M+Na]+309.032859911
AllCCS[M-H]-279.132859911
AllCCS[M+Na-2H]-284.432859911
AllCCS[M+HCOO]-290.232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(13,5)/MonoMe(9,5)) 10V, Positive-QTOFsplash10-0a4i-0000000009-01bf78e3a3099afc805b2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(13,5)/MonoMe(9,5)) 20V, Positive-QTOFsplash10-0a59-0600000009-c41aab49fddb30132e502017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(13,5)/MonoMe(9,5)) 40V, Positive-QTOFsplash10-001i-1900022121-c174b5bd006f02641c472017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(13,5)/MonoMe(9,5)) 10V, Positive-QTOFsplash10-001i-0000000009-47c1f4cbe222ff81fc6a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(13,5)/MonoMe(9,5)) 20V, Positive-QTOFsplash10-001i-0000000019-d0ce31e2dfa7fdd105002021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(13,5)/MonoMe(9,5)) 40V, Positive-QTOFsplash10-0002-0900143911-e97da168599d006a8c5b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(13,5)/MonoMe(9,5)) 10V, Negative-QTOFsplash10-0006-0000000009-11d2ed5aeba4f188b0ac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(13,5)/MonoMe(9,5)) 20V, Negative-QTOFsplash10-0006-0003000009-10671599ec1c0a1dd4fb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(13,5)/MonoMe(9,5)) 40V, Negative-QTOFsplash10-0a96-0009000004-67410b5e74756868eb392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(13,5)/MonoMe(9,5)) 10V, Positive-QTOFsplash10-03di-0000000009-f34f2fbe250f8c56e2692021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(13,5)/MonoMe(9,5)) 20V, Positive-QTOFsplash10-03di-0000000019-c7b72d5a8f19656e86a32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(13,5)/MonoMe(9,5)) 40V, Positive-QTOFsplash10-001i-0200264922-ce997ced51a33d7a870d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(13,5)/MonoMe(9,5)) 10V, Positive-QTOFsplash10-0a4i-0000000009-058d403460fca190a0222021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(13,5)/MonoMe(9,5)) 20V, Positive-QTOFsplash10-0a59-0600000009-a119e2956003257e9bcc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(DiMe(13,5)/MonoMe(9,5)) 40V, Positive-QTOFsplash10-001i-1900022121-4743afda59c3fd1dd1f92021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider 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. Wang Z, Klipfell E, Bennett BJ, Koeth R, Levison BS, Dugar B, Feldstein AE, Britt EB, Fu X, Chung YM, Wu Y, Schauer P, Smith JD, Allayee H, Tang WH, DiDonato JA, Lusis AJ, Hazen SL: Gut flora metabolism of phosphatidylcholine promotes cardiovascular disease. Nature. 2011 Apr 7;472(7341):57-63. doi: 10.1038/nature09922. [PubMed:21475195 ]
  2. 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 ]
  3. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  4. 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 ]
  5. 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 ]
  6. 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 ]
  7. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  8. Furse S, de Kroon AI: Phosphatidylcholine's functions beyond that of a membrane brick. Mol Membr Biol. 2015;32(4):117-9. doi: 10.3109/09687688.2015.1066894. Epub 2015 Aug 25. [PubMed:26306852 ]
  9. Exton JH: Signaling through phosphatidylcholine breakdown. J Biol Chem. 1990 Jan 5;265(1):1-4. [PubMed:2104616 ]
  10. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  11. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
  12. Li, Zhaoyu, and Dennis E. Vance (2008). Thematic Review Series: Glycerolipids. Phosphatidylcholine and choline homeostasis. Journal of Lipid Research.
  13. The AOCS Lipid Library [Link]

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Acyl-protein thioesterase 1
General function:
Involved in hydrolase activity
Specific function:
Hydrolyzes fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has depalmitoylating activity and also low lysophospholipase activity.
Gene Name:
LYPLA1
Uniprot ID:
O75608
Molecular weight:
24669.355
Enzyme Details
2. Group XV phospholipase A2
General function:
Involved in phosphatidylcholine-sterol O-acyltransferase activity
Specific function:
Has transacylase and calcium-independent phospholipase A2 activity. Catalyzes the formation of 1-O-acyl-N-acetylsphingosine and the concomitant release of a lyso-phospholipid (By similarity). May have weak lysophospholipase activity.
Gene Name:
PLA2G15
Uniprot ID:
Q8NCC3
Molecular weight:
Not Available
Enzyme Details
3. Calcium-dependent phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:
PLA2G5
Uniprot ID:
P39877
Molecular weight:
15674.065
Enzyme Details
4. Group IIF secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:
PLA2G2F
Uniprot ID:
Q9BZM2
Molecular weight:
23256.29
Enzyme Details
5. Cytosolic phospholipase A2
General function:
Involved in metabolic process
Specific function:
Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:
PLA2G4A
Uniprot ID:
P47712
Molecular weight:
85210.19
Enzyme Details
6. Phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G1B
Uniprot ID:
P04054
Molecular weight:
16359.535
Enzyme Details
7. Group XIIB secretory phospholipase A2-like protein
General function:
Involved in phospholipase A2 activity
Specific function:
Not known; does not seem to have catalytic activity.
Gene Name:
PLA2G12B
Uniprot ID:
Q9BX93
Molecular weight:
Not Available
Enzyme Details
8. Group 10 secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:
PLA2G10
Uniprot ID:
O15496
Molecular weight:
18153.04
Enzyme Details
9. Group IIE secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:
PLA2G2E
Uniprot ID:
Q9NZK7
Molecular weight:
15988.525
Enzyme Details
10. Acyl-protein thioesterase 2
General function:
Involved in hydrolase activity
Specific function:
May hydrolyze fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has lysophospholipase activity (By similarity). Deacylates GAP43.
Gene Name:
LYPLA2
Uniprot ID:
O95372
Molecular weight:
24736.71

Transporters

Enzyme Details
1. Multidrug resistance protein 3
General function:
Involved in ATP binding
Specific function:
Mediates ATP-dependent export of organic anions and drugs from the cytoplasm. Hydrolyzes ATP with low efficiency. Human MDR3 is not capable of conferring drug resistance. Mediates the translocation of phosphatidylcholine across the canalicular membrane of the hepatocyte
Gene Name:
ABCB4
Uniprot ID:
P21439
Molecular weight:
141521.8

Only showing the first 10 proteins. There are 78 proteins in total.

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