Hmdb loader

Showing metabocard for PC(P-16:0/P-18:1(11Z)) (HMDB0011234)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (71)transporters (1) Show 72 proteinsXML
enzymes (71)transporters (1) Show 72 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2008-12-10 02:06:03 UTC
Update Date2022-03-07 02:51:04 UTC
HMDB IDHMDB0011234
Secondary Accession Numbers
  • HMDB11234
Metabolite Identification
Common NamePC(P-16:0/P-18:1(11Z))
DescriptionPC(P-16:0/P-18:1(11Z)) 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(P-16:0/P-18:1(11Z)), in particular, consists of one chain of plasmalogen 16:0 at the C-1 position and one chain of plasmalogen 18:1n7 at the C-2 position. The plasmalogen 16:0 moiety is derived from animal fats, liver and kidney, while the plasmalogen 18:1n7 moiety is derived from animal fats, liver and kidney. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.
Structure
Data?1582752882
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011234 (PC(P-16:0/P-18:1(11Z)))

PC(P-16:0/P-18:1(11Z))
  Mrv1652304052008232D          

 51 50  0  0  1  0            999 V2000
   17.2908  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -10.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8804  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9959  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1752  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -11.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7012  -10.1901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1084  -10.8954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.2941   -9.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4063   -9.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1115  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8167   -9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5219  -10.1901    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.1147  -10.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1746   -9.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2272  -10.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3747  -11.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6357  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9215  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4932  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7791  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  1  0  0  0
  3  2  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6 34  1  0  0  0  0
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  7 10  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 25 26  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
Download

3D MOL for HMDB0011234 (PC(P-16:0/P-18:1(11Z)))

HMDB0011234
     RDKit          3D
PC(P-16:0/P-18:1(11Z))
132131  0  0  0  0  0  0  0  0999 V2000
   -2.1738   -0.7019   -4.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -1.6948   -3.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -1.2673   -2.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219   -2.3340   -1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913   -1.9586   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9543   -3.0184    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1779   -0.2322    3.0568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2927    0.4441    4.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5919    7.6613   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5883    7.5322   -4.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265   10.2520   -4.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50130  1  0
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M  CHG  2  43  -1  47   1
M  END
Download

3D SDF for HMDB0011234 (PC(P-16:0/P-18:1(11Z)))

PC(P-16:0/P-18:1(11Z))
  Mrv1652304052008232D          

 51 50  0  0  1  0            999 V2000
   17.2908  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -10.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8804  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9959  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1752  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -11.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7012  -10.1901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1084  -10.8954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.2941   -9.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4063   -9.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1115  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5219  -10.1901    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   10.7791  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3518  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
HMDB0011234

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CO\C=C/CCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H82NO6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-47-42(41-49-50(44,45)48-39-36-43(3,4)5)40-46-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,34-35,37-38,42H,6-15,17,19-33,36,39-41H2,1-5H3/b18-16-,37-34-,38-35-/t42-/m1/s1

> <INCHI_KEY>
OKKXTXQOJMLVPP-JLFFLFAUSA-N

> <FORMULA>
C42H82NO6P

> <MOLECULAR_WEIGHT>
728.093

> <EXACT_MASS>
727.587976362

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
91.03896232544818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
9.426561334528252

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550790588734474

> <JCHEM_PKA_STRONGEST_BASIC>
-4.445743432967777

> <JCHEM_POLAR_SURFACE_AREA>
77.05

> <JCHEM_REFRACTIVITY>
226.86070000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl 2-(trimethylammonio)ethyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0011234 (PC(P-16:0/P-18:1(11Z)))

HMDB0011234
     RDKit          3D
PC(P-16:0/P-18:1(11Z))
132131  0  0  0  0  0  0  0  0999 V2000
   -2.1738   -0.7019   -4.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -1.6948   -3.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -1.2673   -2.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219   -2.3340   -1.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913   -1.9586   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9543   -3.0184    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3229   -4.3304    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2476   -4.9933    1.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7523   -4.5753    2.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064   -4.4362    3.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -5.7250    4.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4985   -1.5196    3.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779   -0.2322    3.0568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2927    0.4441    4.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    1.7008    3.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9960    2.0831    2.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705    3.3523    2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5345    4.4686    3.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7011    6.4673    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    7.3952    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592    6.6502   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1772    8.1190   -2.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6071    9.4044   -5.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7411    8.7197   -6.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6595   -0.4842    1.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -1.1526    1.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -1.5537   -0.5670 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.5328   -1.2097   -1.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -0.6912   -1.2045 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.0824   -3.2283   -0.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304   -3.7087   -1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325   -5.2100   -2.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -5.5762   -2.1276 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.6475   -4.5919   -2.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0232   -6.8463   -2.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -5.8062   -0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -1.1751   -4.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224   -0.4305   -5.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    0.1935   -3.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155   -2.6969   -3.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998   -1.7221   -4.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -1.2468   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -0.2671   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3939   -2.3073   -2.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090   -3.3426   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5721   -1.0221   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1654   -1.8218    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8379   -3.0443   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2542   -2.6507    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820   -4.8081   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7466   -5.9812    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4523   -3.7436    2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4091   -5.4500    3.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2399   -4.1690    4.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010   -3.6329    3.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586   -6.1649    3.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398   -6.4643    4.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888   -6.6649    5.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5753   -5.4146    6.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008   -3.5871    5.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -4.7494    6.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -4.6044    3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796   -5.6135    4.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -2.5974    4.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -3.6598    3.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935   -4.5794    5.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -3.4297    6.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -2.4987    6.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016   -0.8148    4.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.2693    2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    0.5762    4.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -0.2480    4.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    1.3427    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    3.5861    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746    5.1179    3.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    4.1555    3.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158    4.6592    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    5.7218    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883    7.1578    3.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    6.1179    3.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    7.6476    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    8.1770    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308    5.6083    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    6.0941    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    8.3391    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    7.6613   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542    5.8438   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    6.2360    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6229    8.4157   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8674    6.9453   -2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    8.7342   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    7.3389   -3.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2191    9.9807   -3.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    9.3166   -4.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7562    8.0954   -3.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883    7.5322   -4.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265   10.2520   -4.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    9.7605   -6.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1275    9.4412   -6.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329    8.3856   -5.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7902    7.3579   -7.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2290    6.6571   -6.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    7.7087   -7.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    0.4654    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867   -1.1755    1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297   -3.5337   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -3.2092   -2.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -5.5972   -2.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269   -5.6520   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -4.2712   -3.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -3.7008   -2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.0733   -3.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -7.6684   -2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -6.7512   -3.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -7.0306   -2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -4.8272   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826   -6.4413   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -6.2903   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 20 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 16 80  1  0
 16 81  1  0
 17 82  1  0
 18 83  1  0
 20 84  1  6
 21 85  1  0
 21 86  1  0
 23 87  1  0
 24 88  1  0
 25 89  1  0
 25 90  1  0
 26 91  1  0
 26 92  1  0
 27 93  1  0
 27 94  1  0
 28 95  1  0
 28 96  1  0
 29 97  1  0
 29 98  1  0
 30 99  1  0
 30100  1  0
 31101  1  0
 31102  1  0
 32103  1  0
 32104  1  0
 33105  1  0
 33106  1  0
 34107  1  0
 34108  1  0
 35109  1  0
 35110  1  0
 36111  1  0
 36112  1  0
 37113  1  0
 37114  1  0
 38115  1  0
 38116  1  0
 38117  1  0
 39118  1  0
 39119  1  0
 45120  1  0
 45121  1  0
 46122  1  0
 46123  1  0
 48124  1  0
 48125  1  0
 48126  1  0
 49127  1  0
 49128  1  0
 49129  1  0
 50130  1  0
 50131  1  0
 50132  1  0
M  CHG  2  43  -1  47   1
M  END
Download

PDB for HMDB0011234 (PC(P-16:0/P-18:1(11Z)))

HEADER    PROTEIN                                 05-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(P-16:0/P-18:1(11Z))                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-APR-20         0                                  
HETATM    1  C   UNK     0      32.276 -19.022   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.960 -19.782   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.643 -19.022   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      33.592 -19.782   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      28.327 -19.782   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.960 -21.302   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      34.909 -19.022   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      35.669 -20.338   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      34.149 -17.705   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      36.225 -18.261   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      37.541 -19.022   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.858 -18.261   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      40.174 -19.022   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      39.414 -20.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.393 -17.430   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.491 -19.782   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      32.433 -20.809   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      26.993 -19.012   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.453 -19.012   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.120 -19.783   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.787 -19.012   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.454 -19.783   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.121 -19.012   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.788 -19.783   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.455 -19.012   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.122 -19.783   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.789 -19.012   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.456 -19.783   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.123 -19.012   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.790 -19.783   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.457 -19.012   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.123 -19.783   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.790 -19.012   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.626 -22.071   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.086 -22.071   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.753 -21.300   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.420 -22.071   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.087 -21.300   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.754 -22.071   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.421 -21.300   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.088 -22.071   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.755 -21.300   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.422 -22.071   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.088 -21.300   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.548 -21.300   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.215 -22.071   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.882 -21.300   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.549 -22.071   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.216 -21.300   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.883 -22.071   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.550 -21.300   0.000  0.00  0.00           C+0
CONECT    1    4    2                                                       
CONECT    2    1    6   17    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   18                                                       
CONECT    6    2   34                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    2                                                            
CONECT   18    5   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                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34    6   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END
Download

3D PDB for HMDB0011234 (PC(P-16:0/P-18:1(11Z)))

COMPND    HMDB0011234
HETATM    1  C1  UNL     1      -2.174  -0.702  -4.164  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.138  -1.695  -3.568  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.571  -1.267  -2.165  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.522  -2.334  -1.680  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.991  -1.959  -0.292  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.954  -3.018   0.244  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.323  -4.330   0.345  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.248  -4.993   1.484  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.752  -4.575   2.783  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.706  -4.436   3.875  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.953  -5.725   4.132  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.977  -5.620   5.233  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.896  -4.639   5.173  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.905  -4.687   4.093  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.119  -3.537   4.212  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.875  -3.557   5.480  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.881  -2.511   5.692  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.144  -1.586   4.809  1.00  0.00           C  
HETATM   19  O1  UNL     1       1.499  -1.520   3.610  1.00  0.00           O  
HETATM   20  C19 UNL     1       1.178  -0.232   3.057  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.293   0.444   4.023  1.00  0.00           C  
HETATM   22  O2  UNL     1      -0.195   1.701   3.707  1.00  0.00           O  
HETATM   23  C21 UNL     1      -0.996   2.083   2.678  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.171   3.352   2.380  1.00  0.00           C  
HETATM   25  C23 UNL     1      -0.534   4.469   3.107  1.00  0.00           C  
HETATM   26  C24 UNL     1       0.246   5.304   2.108  1.00  0.00           C  
HETATM   27  C25 UNL     1       0.926   6.468   2.750  1.00  0.00           C  
HETATM   28  C26 UNL     1       1.653   7.277   1.734  1.00  0.00           C  
HETATM   29  C27 UNL     1       2.701   6.467   1.044  1.00  0.00           C  
HETATM   30  C28 UNL     1       3.375   7.395   0.033  1.00  0.00           C  
HETATM   31  C29 UNL     1       4.459   6.650  -0.703  1.00  0.00           C  
HETATM   32  C30 UNL     1       5.117   7.578  -1.679  1.00  0.00           C  
HETATM   33  C31 UNL     1       4.177   8.119  -2.704  1.00  0.00           C  
HETATM   34  C32 UNL     1       4.867   9.054  -3.680  1.00  0.00           C  
HETATM   35  C33 UNL     1       5.989   8.384  -4.430  1.00  0.00           C  
HETATM   36  C34 UNL     1       6.607   9.404  -5.390  1.00  0.00           C  
HETATM   37  C35 UNL     1       7.741   8.720  -6.130  1.00  0.00           C  
HETATM   38  C36 UNL     1       7.180   7.550  -6.875  1.00  0.00           C  
HETATM   39  C37 UNL     1       0.659  -0.484   1.688  1.00  0.00           C  
HETATM   40  O3  UNL     1       1.705  -1.153   1.002  1.00  0.00           O  
HETATM   41  P1  UNL     1       1.310  -1.554  -0.567  1.00  0.00           P  
HETATM   42  O4  UNL     1       2.533  -1.210  -1.425  1.00  0.00           O  
HETATM   43  O5  UNL     1       0.027  -0.691  -1.205  1.00  0.00           O1-
HETATM   44  O6  UNL     1       1.082  -3.228  -0.747  1.00  0.00           O  
HETATM   45  C38 UNL     1       1.730  -3.709  -1.883  1.00  0.00           C  
HETATM   46  C39 UNL     1       1.533  -5.210  -2.019  1.00  0.00           C  
HETATM   47  N1  UNL     1       0.155  -5.576  -2.128  1.00  0.00           N1+
HETATM   48  C40 UNL     1      -0.647  -4.592  -2.801  1.00  0.00           C  
HETATM   49  C41 UNL     1      -0.023  -6.846  -2.832  1.00  0.00           C  
HETATM   50  C42 UNL     1      -0.372  -5.806  -0.781  1.00  0.00           C  
HETATM   51  H1  UNL     1      -1.153  -1.175  -4.186  1.00  0.00           H  
HETATM   52  H2  UNL     1      -2.522  -0.430  -5.181  1.00  0.00           H  
HETATM   53  H3  UNL     1      -2.133   0.193  -3.508  1.00  0.00           H  
HETATM   54  H4  UNL     1      -2.716  -2.697  -3.481  1.00  0.00           H  
HETATM   55  H5  UNL     1      -4.100  -1.722  -4.151  1.00  0.00           H  
HETATM   56  H6  UNL     1      -2.630  -1.247  -1.566  1.00  0.00           H  
HETATM   57  H7  UNL     1      -3.999  -0.267  -2.144  1.00  0.00           H  
HETATM   58  H8  UNL     1      -5.394  -2.307  -2.400  1.00  0.00           H  
HETATM   59  H9  UNL     1      -4.109  -3.343  -1.750  1.00  0.00           H  
HETATM   60  H10 UNL     1      -5.572  -1.022  -0.377  1.00  0.00           H  
HETATM   61  H11 UNL     1      -4.165  -1.822   0.408  1.00  0.00           H  
HETATM   62  H12 UNL     1      -6.838  -3.044  -0.449  1.00  0.00           H  
HETATM   63  H13 UNL     1      -6.254  -2.651   1.231  1.00  0.00           H  
HETATM   64  H14 UNL     1      -4.882  -4.808  -0.563  1.00  0.00           H  
HETATM   65  H15 UNL     1      -4.747  -5.981   1.454  1.00  0.00           H  
HETATM   66  H16 UNL     1      -6.452  -3.744   2.770  1.00  0.00           H  
HETATM   67  H17 UNL     1      -6.409  -5.450   3.161  1.00  0.00           H  
HETATM   68  H18 UNL     1      -5.240  -4.169   4.796  1.00  0.00           H  
HETATM   69  H19 UNL     1      -4.001  -3.633   3.544  1.00  0.00           H  
HETATM   70  H20 UNL     1      -3.559  -6.165   3.189  1.00  0.00           H  
HETATM   71  H21 UNL     1      -4.740  -6.464   4.472  1.00  0.00           H  
HETATM   72  H22 UNL     1      -2.589  -6.665   5.424  1.00  0.00           H  
HETATM   73  H23 UNL     1      -3.575  -5.415   6.173  1.00  0.00           H  
HETATM   74  H24 UNL     1      -2.301  -3.587   5.251  1.00  0.00           H  
HETATM   75  H25 UNL     1      -1.323  -4.749   6.150  1.00  0.00           H  
HETATM   76  H26 UNL     1      -1.294  -4.604   3.069  1.00  0.00           H  
HETATM   77  H27 UNL     1      -0.280  -5.613   4.105  1.00  0.00           H  
HETATM   78  H28 UNL     1      -0.449  -2.597   4.063  1.00  0.00           H  
HETATM   79  H29 UNL     1       0.780  -3.660   3.317  1.00  0.00           H  
HETATM   80  H30 UNL     1       1.294  -4.579   5.676  1.00  0.00           H  
HETATM   81  H31 UNL     1       0.101  -3.430   6.311  1.00  0.00           H  
HETATM   82  H32 UNL     1       2.453  -2.499   6.651  1.00  0.00           H  
HETATM   83  H33 UNL     1       2.902  -0.815   4.993  1.00  0.00           H  
HETATM   84  H34 UNL     1       2.168   0.269   2.955  1.00  0.00           H  
HETATM   85  H35 UNL     1       0.901   0.576   4.972  1.00  0.00           H  
HETATM   86  H36 UNL     1      -0.519  -0.248   4.346  1.00  0.00           H  
HETATM   87  H37 UNL     1      -1.506   1.343   2.084  1.00  0.00           H  
HETATM   88  H38 UNL     1      -1.834   3.586   1.535  1.00  0.00           H  
HETATM   89  H39 UNL     1      -1.375   5.118   3.483  1.00  0.00           H  
HETATM   90  H40 UNL     1       0.043   4.155   3.975  1.00  0.00           H  
HETATM   91  H41 UNL     1       0.916   4.659   1.537  1.00  0.00           H  
HETATM   92  H42 UNL     1      -0.514   5.722   1.389  1.00  0.00           H  
HETATM   93  H43 UNL     1       0.188   7.158   3.247  1.00  0.00           H  
HETATM   94  H44 UNL     1       1.581   6.118   3.581  1.00  0.00           H  
HETATM   95  H45 UNL     1       0.885   7.648   1.001  1.00  0.00           H  
HETATM   96  H46 UNL     1       2.151   8.177   2.164  1.00  0.00           H  
HETATM   97  H47 UNL     1       2.331   5.608   0.468  1.00  0.00           H  
HETATM   98  H48 UNL     1       3.487   6.094   1.723  1.00  0.00           H  
HETATM   99  H49 UNL     1       3.711   8.339   0.487  1.00  0.00           H  
HETATM  100  H50 UNL     1       2.592   7.661  -0.723  1.00  0.00           H  
HETATM  101  H51 UNL     1       3.954   5.844  -1.281  1.00  0.00           H  
HETATM  102  H52 UNL     1       5.202   6.236   0.007  1.00  0.00           H  
HETATM  103  H53 UNL     1       5.623   8.416  -1.161  1.00  0.00           H  
HETATM  104  H54 UNL     1       5.867   6.945  -2.239  1.00  0.00           H  
HETATM  105  H55 UNL     1       3.385   8.734  -2.221  1.00  0.00           H  
HETATM  106  H56 UNL     1       3.672   7.339  -3.307  1.00  0.00           H  
HETATM  107  H57 UNL     1       5.219   9.981  -3.230  1.00  0.00           H  
HETATM  108  H58 UNL     1       4.089   9.317  -4.445  1.00  0.00           H  
HETATM  109  H59 UNL     1       6.756   8.095  -3.665  1.00  0.00           H  
HETATM  110  H60 UNL     1       5.588   7.532  -4.989  1.00  0.00           H  
HETATM  111  H61 UNL     1       7.027  10.252  -4.833  1.00  0.00           H  
HETATM  112  H62 UNL     1       5.851   9.761  -6.102  1.00  0.00           H  
HETATM  113  H63 UNL     1       8.128   9.441  -6.907  1.00  0.00           H  
HETATM  114  H64 UNL     1       8.533   8.386  -5.455  1.00  0.00           H  
HETATM  115  H65 UNL     1       7.790   7.358  -7.798  1.00  0.00           H  
HETATM  116  H66 UNL     1       7.229   6.657  -6.193  1.00  0.00           H  
HETATM  117  H67 UNL     1       6.120   7.709  -7.109  1.00  0.00           H  
HETATM  118  H68 UNL     1       0.446   0.465   1.118  1.00  0.00           H  
HETATM  119  H69 UNL     1      -0.187  -1.176   1.715  1.00  0.00           H  
HETATM  120  H70 UNL     1       2.830  -3.534  -1.867  1.00  0.00           H  
HETATM  121  H71 UNL     1       1.364  -3.209  -2.813  1.00  0.00           H  
HETATM  122  H72 UNL     1       2.124  -5.597  -2.872  1.00  0.00           H  
HETATM  123  H73 UNL     1       2.027  -5.652  -1.107  1.00  0.00           H  
HETATM  124  H74 UNL     1      -0.195  -4.271  -3.746  1.00  0.00           H  
HETATM  125  H75 UNL     1      -0.862  -3.701  -2.177  1.00  0.00           H  
HETATM  126  H76 UNL     1      -1.638  -5.073  -3.004  1.00  0.00           H  
HETATM  127  H77 UNL     1       0.493  -7.668  -2.315  1.00  0.00           H  
HETATM  128  H78 UNL     1       0.254  -6.751  -3.897  1.00  0.00           H  
HETATM  129  H79 UNL     1      -1.130  -7.031  -2.818  1.00  0.00           H  
HETATM  130  H80 UNL     1      -0.560  -4.827  -0.307  1.00  0.00           H  
HETATM  131  H81 UNL     1      -1.283  -6.441  -0.801  1.00  0.00           H  
HETATM  132  H82 UNL     1       0.453  -6.290  -0.217  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4   56   57
CONECT    4    5   58   59
CONECT    5    6   60   61
CONECT    6    7   62   63
CONECT    7    8    8   64
CONECT    8    9   65
CONECT    9   10   66   67
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   80   81
CONECT   17   18   18   82
CONECT   18   19   83
CONECT   19   20
CONECT   20   21   39   84
CONECT   21   22   85   86
CONECT   22   23
CONECT   23   24   24   87
CONECT   24   25   88
CONECT   25   26   89   90
CONECT   26   27   91   92
CONECT   27   28   93   94
CONECT   28   29   95   96
CONECT   29   30   97   98
CONECT   30   31   99  100
CONECT   31   32  101  102
CONECT   32   33  103  104
CONECT   33   34  105  106
CONECT   34   35  107  108
CONECT   35   36  109  110
CONECT   36   37  111  112
CONECT   37   38  113  114
CONECT   38  115  116  117
CONECT   39   40  118  119
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   44   45
CONECT   45   46  120  121
CONECT   46   47  122  123
CONECT   47   48   49   50
CONECT   48  124  125  126
CONECT   49  127  128  129
CONECT   50  130  131  132
END
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SMILES for HMDB0011234 (PC(P-16:0/P-18:1(11Z)))

[H][C@@](CO\C=C/CCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCCCC\C=C/CCCCCC
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INCHI for HMDB0011234 (PC(P-16:0/P-18:1(11Z)))

InChI=1S/C42H82NO6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-47-42(41-49-50(44,45)48-39-36-43(3,4)5)40-46-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,34-35,37-38,42H,6-15,17,19-33,36,39-41H2,1-5H3/b18-16-,37-34-,38-35-/t42-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(2R)-3-[(1Z)-Hexadec-1-en-1-yloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl 2-(trimethylazaniumyl)ethyl phosphoric acidGenerator
Chemical FormulaC42H82NO6P
Average Molecular Weight728.093
Monoisotopic Molecular Weight727.587976362
IUPAC Name(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
Traditional Name(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl 2-(trimethylammonio)ethyl phosphate
CAS Registry NumberNot Available
SMILES
[H][C@@](CO\C=C/CCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C42H82NO6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-38-47-42(41-49-50(44,45)48-39-36-43(3,4)5)40-46-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h16,18,34-35,37-38,42H,6-15,17,19-33,36,39-41H2,1-5H3/b18-16-,37-34-,38-35-/t42-/m1/s1
InChI KeyOKKXTXQOJMLVPP-JLFFLFAUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycerophosphocholines. These are lipids containing a glycerol moiety carrying a phosphocholine at the 3-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphocholines
Direct ParentGlycerophosphocholines
Alternative Parents
Substituents
  • Glycero-3-phosphocholine
  • Phosphocholine
  • Glycerol vinyl ether
  • Dialkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Amine
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
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
logP6.33ALOGPS
logP9.43ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area77.05 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity226.86 m³·mol⁻¹ChemAxon
Polarizability91.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+285.28830932474
DeepCCS[M-H]-283.12130932474
DeepCCS[M-2H]-316.73930932474
DeepCCS[M+Na]+292.51830932474
AllCCS[M+H]+287.032859911
AllCCS[M+H-H2O]+286.832859911
AllCCS[M+NH4]+287.232859911
AllCCS[M+Na]+287.232859911
AllCCS[M-H]-277.532859911
AllCCS[M+Na-2H]-281.932859911
AllCCS[M+HCOO]-286.832859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-16:0/P-18:1(11Z)) 10V, Positive-QTOFsplash10-002s-9140231300-80020b891900cb3323562019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-16:0/P-18:1(11Z)) 20V, Positive-QTOFsplash10-0072-5290122000-cc6d3f7126690f0b6d922019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-16:0/P-18:1(11Z)) 40V, Positive-QTOFsplash10-0072-5090032000-d6390cb7faf52f2f0e172019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-16:0/P-18:1(11Z)) 10V, Negative-QTOFsplash10-004r-0090002800-3a0eae0c6f94af846c972019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-16:0/P-18:1(11Z)) 20V, Negative-QTOFsplash10-009i-1091004100-5cab95af7c58a1b1ef562019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-16:0/P-18:1(11Z)) 40V, Negative-QTOFsplash10-004r-3092000000-4d5a867eec9d773f34732019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-16:0/P-18:1(11Z)) 10V, Negative-QTOFsplash10-004i-0000000900-108cb09bf84194a629e82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-16:0/P-18:1(11Z)) 20V, Negative-QTOFsplash10-004i-0030023900-7d62bad19513d6eb7db52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-16:0/P-18:1(11Z)) 40V, Negative-QTOFsplash10-004i-9152010000-16963e40decf6c0290eb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-16:0/P-18:1(11Z)) 10V, Positive-QTOFsplash10-004i-3100103900-823063c20c17c9b2e6a82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-16:0/P-18:1(11Z)) 20V, Positive-QTOFsplash10-001i-9800008100-3b8322e5c4c3fef564732021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-16:0/P-18:1(11Z)) 40V, Positive-QTOFsplash10-001i-2900000000-9b5b79a026a5c15149382021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified105 (91.8-119) uMNewborn (0-30 days old)Not Available
Normal		 details
BloodDetected and Quantified242.2 +/- 51.3 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified173 (145-199) uMInfant (0-1 year old)Not Available
Normal		 details
FecesDetected and Quantified2.21 +/- 1.94 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified0.65 +/- 0.67 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
SalivaDetected and Quantified0.214 +/- 0.082 uMAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
UrineDetected and Quantified4.00 +/- 0.35 umol/mmol creatinineAdolescent (13-18 years old)Both
Normal		 details
UrineDetected and Quantified0.0077 (0.0023-0.05) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified170.6 +/- 49.9 uMChildren (1-13 years old)Both
Obesity
    • Metabolomics reve...
 details
BloodDetected and Quantified208.6 +/- 57.9 uMChildren (1-13 years old)Both
Obesity
    • Metabolomics reve...
 details
BloodDetected and Quantified168.65 (151.577) uMAdult (>18 years old)FemalePregnancy with fetus having congenital heart defect details
BloodDetected and Quantified316.441 (96.259) uMAdult (>18 years old)FemalePregnancy details
UrineDetected and Quantified2.86 +/- 0.18 umol/mmol creatinineAdolescent (13-18 years old)Both
Obese		 details
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.004 +/- 0.001 uMAdult (>18 years old)BothNormal (Most Probable)Calculated using MetaboAnalyst
Blood0.833 +/- 0.321 uMAdult (>18 years old)BothNormal (Upper Limit)Calculated using MetaboAnalyst
Associated Disorders and Diseases
Disease References
Pregnancy
  1. Bahado-Singh RO, Ertl R, Mandal R, Bjorndahl TC, Syngelaki A, Han B, Dong E, Liu PB, Alpay-Savasan Z, Wishart DS, Nicolaides KH: Metabolomic prediction of fetal congenital heart defect in the first trimester. Am J Obstet Gynecol. 2014 Sep;211(3):240.e1-240.e14. doi: 10.1016/j.ajog.2014.03.056. Epub 2014 Apr 1. [PubMed:24704061 ]
Obesity
  1. Cho K, Moon JS, Kang JH, Jang HB, Lee HJ, Park SI, Yu KS, Cho JY: Combined untargeted and targeted metabolomic profiling reveals urinary biomarkers for discriminating obese from normal-weight adolescents. Pediatr Obes. 2017 Apr;12(2):93-101. doi: 10.1111/ijpo.12114. Epub 2016 Feb 22. [PubMed:26910390 ]
  2. Simone Wahl, Christina Holzapfel, Zhonghao Yu, Michaela Breier, Ivan Kondofersky, Christiane Fuchs, Paula Singmann, Cornelia Prehn, Jerzy Adamski, Harald Grallert, Thomas Illig, Rui Wang-Sattler, Thomas Reinehr (2013). Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children. Metabolomics.
Associated OMIM IDs
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 Compound131801661
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029951
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Only showing the first 10 proteins. There are 72 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. 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
2. 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
3. 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
4. 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
5. 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
6. 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
7. Group XIIA 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. Does not exhibit detectable activity toward sn-2-arachidonoyl- or linoleoyl-phosphatidylcholine or -phosphatidylethanolamine.
Gene Name:
PLA2G12A
Uniprot ID:
Q9BZM1
Molecular weight:
21066.99
Enzyme Details
8. 85/88 kDa calcium-independent phospholipase A2
General function:
Involved in metabolic process
Specific function:
Catalyzes the release of fatty acids from phospholipids. It has been implicated in normal phospholipid remodeling, nitric oxide-induced or vasopressin-induced arachidonic acid release and in leukotriene and prostaglandin production. May participate in fas mediated apoptosis and in regulating transmembrane ion flux in glucose-stimulated B-cells. Has a role in cardiolipin (CL) deacylation. Required for both speed and directionality of monocyte MCP1/CCL2-induced chemotaxis through regulation of F-actin polymerization at the pseudopods. Isoform ankyrin-iPLA2-1 and isoform ankyrin-iPLA2-2, which lack the catalytic domain, are probably involved in the negative regulation of iPLA2 activity.
Gene Name:
PLA2G6
Uniprot ID:
O60733
Molecular weight:
84092.635
Enzyme Details
9. Phosphatidylcholine-sterol acyltransferase
General function:
Involved in phosphatidylcholine-sterol O-acyltransferase activity
Specific function:
Central enzyme in the extracellular metabolism of plasma lipoproteins. Synthesized mainly in the liver and secreted into plasma where it converts cholesterol and phosphatidylcholines (lecithins) to cholesteryl esters and lysophosphatidylcholines on the surface of high and low density lipoproteins (HDLs and LDLs). The cholesterol ester is then transported back to the liver. Has a preference for plasma 16:0-18:2 or 18:O-18:2 phosphatidylcholines. Also produced in the brain by primary astrocytes, and esterifies free cholesterol on nascent APOE-containing lipoproteins secreted from glia and influences cerebral spinal fluid (CSF) APOE- and APOA1 levels. Together with APOE and the cholesterol transporter ABCA1, plays a key role in the maturation of glial-derived, nascent lipoproteins. Required for remodeling high-density lipoprotein particles into their spherical forms.
Gene Name:
LCAT
Uniprot ID:
P04180
Molecular weight:
49577.545
Enzyme Details
10. Phospholipase A2, membrane associated
General function:
Involved in phospholipase A2 activity
Specific function:
Thought to participate in the regulation of the phospholipid metabolism in biomembranes including eicosanoid biosynthesis. Catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G2A
Uniprot ID:
P14555
Molecular weight:
16082.525

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 72 proteins in total.

Show all enzymes and transporters