Hmdb loader

Showing metabocard for PC(O-44:6) (HMDB0013450)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (77)transporters (1) Show 78 proteinsXML
enzymes (77)transporters (1) Show 78 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2010-03-18 16:07:48 UTC
Update Date2023-07-07 20:54:00 UTC
HMDB IDHMDB0013450
Secondary Accession Numbers
  • HMDB13450
Metabolite Identification
Common NamePC(O-44:6)
DescriptionPC(O-22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 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(O-22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)), in particular, consists of one chain of Behenyl alcohol at the C-1 position and one chain of docosahexaenoic acid at the C-2 position. The Behenyl alcohol moiety is derived from Rice bran, while the docosahexaenoic acid moiety is derived from fish oils. 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?1582753118
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013450 (PC(O-44:6))


  Mrv1652303252017062D          

 62 61  0  0  1  0            999 V2000
   16.9559   -3.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0994   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5439   -3.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6704   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8138   -3.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0072   -4.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5283   -3.1667    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.9409   -3.8813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.1158   -2.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2428   -2.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9572   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6718   -2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3863   -3.1667    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.9737   -3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9578   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1008   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1716   -4.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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  2  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  3 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31  1  1  0  0  0  0
 32 18  1  0  0  0  0
 33 32  1  0  0  0  0
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 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
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 39 38  1  0  0  0  0
 40 41  1  0  0  0  0
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 49 50  1  0  0  0  0
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 60 61  1  0  0  0  0
 61  6  1  0  0  0  0
 61 62  2  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
Download

3D MOL for HMDB0013450 (PC(O-44:6))

HMDB0013450
     RDKit          3D
PC(O-22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
155154  0  0  0  0  0  0  0  0999 V2000
    0.6939   -3.6022    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -3.1628    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -3.6742    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288   -2.8761    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -1.4206    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -0.9980    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -0.0985    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9864    0.6961   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214    0.6352   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751    0.4492   -2.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6449    0.2126   -3.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1388   -0.9002   -4.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694   -1.8843   -5.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098   -2.3793   -5.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946   -3.7736   -4.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288   -4.2408   -3.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -3.4894   -3.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217   -4.1179   -3.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086   -3.4528   -4.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -2.0831   -4.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0976    0.1802   -4.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    0.3436   -5.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2408    3.1149   -2.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9899    3.5472   -1.1171 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.7786    2.3521   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7978    4.3475   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347   -2.7445    0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -3.8699   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562   -4.4082    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747   -3.6892    2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -2.0878    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -4.7769    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764   -3.3299   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2103   -1.0874    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833   -1.5238    2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555    0.1046    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6147    1.1206   -4.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994   -0.0343   -3.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2937   -0.8898   -4.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872   -2.6284   -5.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365   -2.3323   -6.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326   -1.6830   -4.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8382   -4.5062   -5.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769   -5.3235   -3.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116   -2.4371   -3.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -3.7201   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813   -5.1436   -3.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -4.0019   -4.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  54  -1  58   1
M  END
Download

3D SDF for HMDB0013450 (PC(O-44:6))


  Mrv1652303252017062D          

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M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
HMDB0013450

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COCCCCCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C52H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,39,41,51H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-38,40,42-50H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,35-33-,41-39-/t51-/m1/s1

> <INCHI_KEY>
YLLDQHGIGWZVQP-ITBHSSNISA-N

> <FORMULA>
C52H94NO7P

> <MOLECULAR_WEIGHT>
876.279

> <EXACT_MASS>
875.676790879

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
108.55629062589566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(docosyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
7.25

> <JCHEM_LOGP>
11.657886015194917

> <ALOGPS_LOGS>
-7.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607478746306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141005511601818

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
278.02209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(docosyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0013450 (PC(O-44:6))

HMDB0013450
     RDKit          3D
PC(O-22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
155154  0  0  0  0  0  0  0  0999 V2000
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    3.0909   -3.6742    0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288   -2.8761    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -1.4206    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -0.9980    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -0.0985    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 91  1  0
 21 92  1  0
 25 93  1  6
 26 94  1  0
 26 95  1  0
 28 96  1  0
 28 97  1  0
 29 98  1  0
 29 99  1  0
 30100  1  0
 30101  1  0
 31102  1  0
 31103  1  0
 32104  1  0
 32105  1  0
 33106  1  0
 33107  1  0
 34108  1  0
 34109  1  0
 35110  1  0
 35111  1  0
 36112  1  0
 36113  1  0
 37114  1  0
 37115  1  0
 38116  1  0
 38117  1  0
 39118  1  0
 39119  1  0
 40120  1  0
 40121  1  0
 41122  1  0
 41123  1  0
 42124  1  0
 42125  1  0
 43126  1  0
 43127  1  0
 44128  1  0
 44129  1  0
 45130  1  0
 45131  1  0
 46132  1  0
 46133  1  0
 47134  1  0
 47135  1  0
 48136  1  0
 48137  1  0
 49138  1  0
 49139  1  0
 49140  1  0
 50141  1  0
 50142  1  0
 56143  1  0
 56144  1  0
 57145  1  0
 57146  1  0
 59147  1  0
 59148  1  0
 59149  1  0
 60150  1  0
 60151  1  0
 60152  1  0
 61153  1  0
 61154  1  0
 61155  1  0
M  CHG  2  54  -1  58   1
M  END
Download

PDB for HMDB0013450 (PC(O-44:6))

HEADER    PROTEIN                                 25-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAR-20         0                                  
HETATM    1  O   UNK     0      31.651  -6.682   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      35.652  -5.911   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.615  -6.682   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.985  -5.911   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      36.986  -6.682   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      33.613  -8.054   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      38.319  -5.911   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      39.090  -7.245   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      37.549  -4.577   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      39.653  -5.141   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      40.987  -5.911   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      42.321  -5.141   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      43.654  -5.911   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      42.884  -7.245   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      44.721  -3.965   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.988  -6.682   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      35.787  -8.082   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      12.980  -6.682   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.314  -5.911   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.647  -6.682   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.981  -5.911   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.315  -6.682   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.648  -5.911   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.982  -6.682   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.316  -5.911   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.649  -6.682   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.983  -5.911   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.316  -6.682   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.650  -5.911   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.984  -6.682   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.317  -5.911   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.646  -5.912   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.313  -6.682   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.979  -5.912   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.645  -6.682   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.312  -5.911   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.978  -6.681   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.644  -5.911   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.311  -6.681   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.272  -8.054   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.606  -8.824   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.940  -8.054   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.273  -8.054   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.607  -8.824   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.941  -8.054   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.274  -8.054   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.608  -8.824   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.942  -8.054   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.275  -8.054   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.609  -8.824   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.943  -8.054   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.276  -8.054   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.610  -8.824   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      22.944  -8.054   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.277  -8.054   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.611  -8.824   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.945  -8.054   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      28.279  -8.054   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.612  -8.824   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      30.946  -8.054   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      32.280  -8.824   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      32.280 -10.364   0.000  0.00  0.00           O+0
CONECT    1    4   31                                                       
CONECT    2    3    5                                                       
CONECT    3    2    4    6   17                                             
CONECT    4    3    1                                                       
CONECT    5    2    7                                                       
CONECT    6    3   61                                                       
CONECT    7    5    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    3                                                            
CONECT   18   19   32                                                       
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    1                                                       
CONECT   32   18   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   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   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60    6   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  122    0
END
Download

3D PDB for HMDB0013450 (PC(O-44:6))

COMPND    HMDB0013450
HETATM    1  C1  UNL     1       0.694  -3.602   0.632  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.948  -3.163   1.419  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.091  -3.674   0.669  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.029  -2.876   0.193  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.023  -1.421   0.364  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.277  -0.998   1.094  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.049  -0.099   0.623  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.986   0.696  -0.587  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.221   0.635  -1.353  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.475   0.449  -2.571  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.645   0.213  -3.759  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.139  -0.900  -4.556  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.569  -1.884  -5.100  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.210  -2.379  -5.210  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.095  -3.774  -4.733  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.229  -4.241  -3.906  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.143  -3.489  -3.254  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.822  -4.118  -3.593  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.909  -3.453  -4.241  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.972  -2.083  -4.733  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.095  -1.161  -4.153  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.098   0.180  -4.761  1.00  0.00           C  
HETATM   23  O1  UNL     1       1.011   0.344  -5.591  1.00  0.00           O  
HETATM   24  O2  UNL     1      -0.690   1.302  -4.464  1.00  0.00           O  
HETATM   25  C23 UNL     1      -0.381   2.531  -5.135  1.00  0.00           C  
HETATM   26  C24 UNL     1      -0.163   3.666  -4.194  1.00  0.00           C  
HETATM   27  O3  UNL     1       0.719   3.422  -3.159  1.00  0.00           O  
HETATM   28  C25 UNL     1       0.852   4.622  -2.475  1.00  0.00           C  
HETATM   29  C26 UNL     1       1.552   4.456  -1.124  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.679   3.567  -0.257  1.00  0.00           C  
HETATM   31  C28 UNL     1       1.245   3.424   1.115  1.00  0.00           C  
HETATM   32  C29 UNL     1       0.257   2.573   1.905  1.00  0.00           C  
HETATM   33  C30 UNL     1       0.630   2.398   3.337  1.00  0.00           C  
HETATM   34  C31 UNL     1       1.924   1.699   3.594  1.00  0.00           C  
HETATM   35  C32 UNL     1       2.249   1.619   5.071  1.00  0.00           C  
HETATM   36  C33 UNL     1       1.155   0.880   5.847  1.00  0.00           C  
HETATM   37  C34 UNL     1       1.480   0.787   7.282  1.00  0.00           C  
HETATM   38  C35 UNL     1       0.576   0.146   8.229  1.00  0.00           C  
HETATM   39  C36 UNL     1      -0.771   0.636   8.507  1.00  0.00           C  
HETATM   40  C37 UNL     1      -1.803   0.729   7.461  1.00  0.00           C  
HETATM   41  C38 UNL     1      -2.166  -0.557   6.774  1.00  0.00           C  
HETATM   42  C39 UNL     1      -3.219  -0.254   5.738  1.00  0.00           C  
HETATM   43  C40 UNL     1      -3.692  -1.512   5.010  1.00  0.00           C  
HETATM   44  C41 UNL     1      -2.604  -2.231   4.295  1.00  0.00           C  
HETATM   45  C42 UNL     1      -2.953  -3.456   3.542  1.00  0.00           C  
HETATM   46  C43 UNL     1      -3.783  -3.424   2.337  1.00  0.00           C  
HETATM   47  C44 UNL     1      -5.150  -2.873   2.345  1.00  0.00           C  
HETATM   48  C45 UNL     1      -5.832  -3.030   0.979  1.00  0.00           C  
HETATM   49  C46 UNL     1      -5.965  -4.456   0.551  1.00  0.00           C  
HETATM   50  C47 UNL     1      -1.689   2.829  -5.916  1.00  0.00           C  
HETATM   51  O4  UNL     1      -2.718   2.955  -4.936  1.00  0.00           O  
HETATM   52  P1  UNL     1      -4.183   3.277  -5.764  1.00  0.00           P  
HETATM   53  O5  UNL     1      -4.228   4.668  -6.275  1.00  0.00           O  
HETATM   54  O6  UNL     1      -4.282   2.186  -7.037  1.00  0.00           O1-
HETATM   55  O7  UNL     1      -5.468   2.957  -4.689  1.00  0.00           O  
HETATM   56  C48 UNL     1      -5.137   3.427  -3.410  1.00  0.00           C  
HETATM   57  C49 UNL     1      -6.241   3.115  -2.464  1.00  0.00           C  
HETATM   58  N1  UNL     1      -5.990   3.547  -1.117  1.00  0.00           N1+
HETATM   59  C50 UNL     1      -5.779   2.352  -0.282  1.00  0.00           C  
HETATM   60  C51 UNL     1      -7.092   4.300  -0.545  1.00  0.00           C  
HETATM   61  C52 UNL     1      -4.798   4.347  -0.957  1.00  0.00           C  
HETATM   62  H1  UNL     1      -0.035  -2.745   0.570  1.00  0.00           H  
HETATM   63  H2  UNL     1       0.938  -3.870  -0.403  1.00  0.00           H  
HETATM   64  H3  UNL     1       0.156  -4.408   1.157  1.00  0.00           H  
HETATM   65  H4  UNL     1       1.875  -3.689   2.401  1.00  0.00           H  
HETATM   66  H5  UNL     1       1.854  -2.088   1.556  1.00  0.00           H  
HETATM   67  H6  UNL     1       3.201  -4.777   0.474  1.00  0.00           H  
HETATM   68  H7  UNL     1       4.876  -3.330  -0.367  1.00  0.00           H  
HETATM   69  H8  UNL     1       3.889  -0.872  -0.587  1.00  0.00           H  
HETATM   70  H9  UNL     1       3.210  -1.087   1.014  1.00  0.00           H  
HETATM   71  H10 UNL     1       5.483  -1.524   2.065  1.00  0.00           H  
HETATM   72  H11 UNL     1       6.955   0.105   1.297  1.00  0.00           H  
HETATM   73  H12 UNL     1       5.161   0.417  -1.285  1.00  0.00           H  
HETATM   74  H13 UNL     1       5.771   1.789  -0.368  1.00  0.00           H  
HETATM   75  H14 UNL     1       8.153   0.782  -0.690  1.00  0.00           H  
HETATM   76  H15 UNL     1       8.614   0.456  -2.851  1.00  0.00           H  
HETATM   77  H16 UNL     1       6.615   1.121  -4.422  1.00  0.00           H  
HETATM   78  H17 UNL     1       5.599  -0.034  -3.430  1.00  0.00           H  
HETATM   79  H18 UNL     1       8.294  -0.890  -4.746  1.00  0.00           H  
HETATM   80  H19 UNL     1       7.287  -2.628  -5.689  1.00  0.00           H  
HETATM   81  H20 UNL     1       4.836  -2.332  -6.273  1.00  0.00           H  
HETATM   82  H21 UNL     1       4.533  -1.683  -4.658  1.00  0.00           H  
HETATM   83  H22 UNL     1       5.838  -4.506  -5.137  1.00  0.00           H  
HETATM   84  H23 UNL     1       4.277  -5.323  -3.637  1.00  0.00           H  
HETATM   85  H24 UNL     1       3.212  -2.437  -3.445  1.00  0.00           H  
HETATM   86  H25 UNL     1       3.261  -3.720  -2.157  1.00  0.00           H  
HETATM   87  H26 UNL     1       1.681  -5.144  -3.273  1.00  0.00           H  
HETATM   88  H27 UNL     1      -0.040  -4.002  -4.447  1.00  0.00           H  
HETATM   89  H28 UNL     1       0.726  -2.124  -5.845  1.00  0.00           H  
HETATM   90  H29 UNL     1       1.938  -1.581  -4.685  1.00  0.00           H  
HETATM   91  H30 UNL     1      -1.116  -1.487  -4.387  1.00  0.00           H  
HETATM   92  H31 UNL     1       0.028  -1.151  -3.061  1.00  0.00           H  
HETATM   93  H32 UNL     1       0.427   2.383  -5.810  1.00  0.00           H  
HETATM   94  H33 UNL     1      -1.139   4.040  -3.833  1.00  0.00           H  
HETATM   95  H34 UNL     1       0.290   4.499  -4.792  1.00  0.00           H  
HETATM   96  H35 UNL     1       1.536   5.259  -3.105  1.00  0.00           H  
HETATM   97  H36 UNL     1      -0.124   5.125  -2.391  1.00  0.00           H  
HETATM   98  H37 UNL     1       1.656   5.431  -0.617  1.00  0.00           H  
HETATM   99  H38 UNL     1       2.499   3.945  -1.306  1.00  0.00           H  
HETATM  100  H39 UNL     1       0.531   2.584  -0.763  1.00  0.00           H  
HETATM  101  H40 UNL     1      -0.347   4.001  -0.164  1.00  0.00           H  
HETATM  102  H41 UNL     1       1.275   4.419   1.593  1.00  0.00           H  
HETATM  103  H42 UNL     1       2.253   2.969   1.126  1.00  0.00           H  
HETATM  104  H43 UNL     1      -0.717   3.065   1.823  1.00  0.00           H  
HETATM  105  H44 UNL     1       0.246   1.584   1.381  1.00  0.00           H  
HETATM  106  H45 UNL     1       0.598   3.372   3.868  1.00  0.00           H  
HETATM  107  H46 UNL     1      -0.187   1.794   3.830  1.00  0.00           H  
HETATM  108  H47 UNL     1       2.771   2.225   3.096  1.00  0.00           H  
HETATM  109  H48 UNL     1       1.914   0.661   3.143  1.00  0.00           H  
HETATM  110  H49 UNL     1       3.242   1.171   5.235  1.00  0.00           H  
HETATM  111  H50 UNL     1       2.281   2.658   5.471  1.00  0.00           H  
HETATM  112  H51 UNL     1       1.120  -0.148   5.378  1.00  0.00           H  
HETATM  113  H52 UNL     1       0.238   1.378   5.590  1.00  0.00           H  
HETATM  114  H53 UNL     1       1.759   1.843   7.610  1.00  0.00           H  
HETATM  115  H54 UNL     1       2.479   0.266   7.369  1.00  0.00           H  
HETATM  116  H55 UNL     1       0.494  -0.983   8.068  1.00  0.00           H  
HETATM  117  H56 UNL     1       1.130   0.145   9.234  1.00  0.00           H  
HETATM  118  H57 UNL     1      -0.739   1.586   9.151  1.00  0.00           H  
HETATM  119  H58 UNL     1      -1.211  -0.082   9.286  1.00  0.00           H  
HETATM  120  H59 UNL     1      -2.819   1.049   7.925  1.00  0.00           H  
HETATM  121  H60 UNL     1      -1.655   1.530   6.729  1.00  0.00           H  
HETATM  122  H61 UNL     1      -2.576  -1.317   7.464  1.00  0.00           H  
HETATM  123  H62 UNL     1      -1.313  -1.013   6.240  1.00  0.00           H  
HETATM  124  H63 UNL     1      -2.744   0.382   4.932  1.00  0.00           H  
HETATM  125  H64 UNL     1      -4.061   0.340   6.109  1.00  0.00           H  
HETATM  126  H65 UNL     1      -4.607  -1.315   4.473  1.00  0.00           H  
HETATM  127  H66 UNL     1      -4.029  -2.211   5.870  1.00  0.00           H  
HETATM  128  H67 UNL     1      -1.837  -2.525   5.086  1.00  0.00           H  
HETATM  129  H68 UNL     1      -1.989  -1.509   3.661  1.00  0.00           H  
HETATM  130  H69 UNL     1      -1.984  -3.986   3.250  1.00  0.00           H  
HETATM  131  H70 UNL     1      -3.366  -4.191   4.315  1.00  0.00           H  
HETATM  132  H71 UNL     1      -3.799  -4.511   1.936  1.00  0.00           H  
HETATM  133  H72 UNL     1      -3.169  -2.916   1.523  1.00  0.00           H  
HETATM  134  H73 UNL     1      -5.828  -3.189   3.125  1.00  0.00           H  
HETATM  135  H74 UNL     1      -5.063  -1.737   2.408  1.00  0.00           H  
HETATM  136  H75 UNL     1      -5.247  -2.468   0.202  1.00  0.00           H  
HETATM  137  H76 UNL     1      -6.824  -2.567   1.042  1.00  0.00           H  
HETATM  138  H77 UNL     1      -5.016  -4.959   0.370  1.00  0.00           H  
HETATM  139  H78 UNL     1      -6.613  -5.000   1.294  1.00  0.00           H  
HETATM  140  H79 UNL     1      -6.512  -4.443  -0.433  1.00  0.00           H  
HETATM  141  H80 UNL     1      -1.931   1.985  -6.546  1.00  0.00           H  
HETATM  142  H81 UNL     1      -1.560   3.801  -6.402  1.00  0.00           H  
HETATM  143  H82 UNL     1      -5.123   4.555  -3.551  1.00  0.00           H  
HETATM  144  H83 UNL     1      -4.139   3.153  -3.072  1.00  0.00           H  
HETATM  145  H84 UNL     1      -7.197   3.629  -2.779  1.00  0.00           H  
HETATM  146  H85 UNL     1      -6.510   2.030  -2.444  1.00  0.00           H  
HETATM  147  H86 UNL     1      -6.744   1.938   0.081  1.00  0.00           H  
HETATM  148  H87 UNL     1      -5.148   2.632   0.573  1.00  0.00           H  
HETATM  149  H88 UNL     1      -5.220   1.610  -0.878  1.00  0.00           H  
HETATM  150  H89 UNL     1      -7.135   4.085   0.552  1.00  0.00           H  
HETATM  151  H90 UNL     1      -8.048   4.114  -1.068  1.00  0.00           H  
HETATM  152  H91 UNL     1      -6.893   5.403  -0.666  1.00  0.00           H  
HETATM  153  H92 UNL     1      -3.938   3.679  -0.968  1.00  0.00           H  
HETATM  154  H93 UNL     1      -4.663   5.127  -1.707  1.00  0.00           H  
HETATM  155  H94 UNL     1      -4.807   4.848   0.056  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4    4   67
CONECT    4    5   68
CONECT    5    6   69   70
CONECT    6    7    7   71
CONECT    7    8   72
CONECT    8    9   73   74
CONECT    9   10   10   75
CONECT   10   11   76
CONECT   11   12   77   78
CONECT   12   13   13   79
CONECT   13   14   80
CONECT   14   15   81   82
CONECT   15   16   16   83
CONECT   16   17   84
CONECT   17   18   85   86
CONECT   18   19   19   87
CONECT   19   20   88
CONECT   20   21   89   90
CONECT   21   22   91   92
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   50   93
CONECT   26   27   94   95
CONECT   27   28
CONECT   28   29   96   97
CONECT   29   30   98   99
CONECT   30   31  100  101
CONECT   31   32  102  103
CONECT   32   33  104  105
CONECT   33   34  106  107
CONECT   34   35  108  109
CONECT   35   36  110  111
CONECT   36   37  112  113
CONECT   37   38  114  115
CONECT   38   39  116  117
CONECT   39   40  118  119
CONECT   40   41  120  121
CONECT   41   42  122  123
CONECT   42   43  124  125
CONECT   43   44  126  127
CONECT   44   45  128  129
CONECT   45   46  130  131
CONECT   46   47  132  133
CONECT   47   48  134  135
CONECT   48   49  136  137
CONECT   49  138  139  140
CONECT   50   51  141  142
CONECT   51   52
CONECT   52   53   53   54   55
CONECT   55   56
CONECT   56   57  143  144
CONECT   57   58  145  146
CONECT   58   59   60   61
CONECT   59  147  148  149
CONECT   60  150  151  152
CONECT   61  153  154  155
END
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SMILES for HMDB0013450 (PC(O-44:6))

[H][C@@](COCCCCCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
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INCHI for HMDB0013450 (PC(O-44:6))

InChI=1S/C52H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,39,41,51H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-38,40,42-50H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,35-33-,41-39-/t51-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Behenyl-2-docosahexaenoyl-sn-glycero-3-phosphocholineHMDB
Gpcho(22:0/22:6)HMDB
Gpcho(22:0/22:6n3)HMDB
Gpcho(22:0/22:6W3)HMDB
Gpcho(44:6)HMDB
LecithinHMDB
PC Ae C44:6HMDB
PC(22:0/22:6)HMDB
PC(22:0/22:6n3)HMDB
PC(22:0/22:6W3)HMDB
PC(44:6)HMDB
PC(O-44:6)HMDB
Phosphatidylcholine(22:0/22:6)HMDB
Phosphatidylcholine(22:0/22:6n3)HMDB
Phosphatidylcholine(22:0/22:6W3)HMDB
Phosphatidylcholine(44:6)HMDB
1-Docosanyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholineHMDB
PC(o-22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))Lipid Annotator
Chemical FormulaC52H94NO7P
Average Molecular Weight876.279
Monoisotopic Molecular Weight875.676790879
IUPAC Name(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(docosyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(docosyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
InChI Identifier
InChI=1S/C52H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,39,41,51H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-38,40,42-50H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,35-33-,41-39-/t51-/m1/s1
InChI KeyYLLDQHGIGWZVQP-ITBHSSNISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-alkyl,2-acylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphocholines
Direct Parent1-alkyl,2-acylglycero-3-phosphocholines
Alternative Parents
Substituents
  • 1-alkyl,2-acylglycero-3-phosphocholine
  • Phosphocholine
  • Fatty acid ester
  • Dialkyl phosphate
  • Glycerol ether
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility3.2e-05 g/LALOGPS
logP7.25ALOGPS
logP11.66ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area94.12 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity278.02 m³·mol⁻¹ChemAxon
Polarizability108.56 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]+280.21530932474
DeepCCS[M-H]-278.3930932474
DeepCCS[M-2H]-312.39330932474
DeepCCS[M+Na]+286.16930932474
AllCCS[M+H]+308.532859911
AllCCS[M+H-H2O]+308.432859911
AllCCS[M+NH4]+308.632859911
AllCCS[M+Na]+308.632859911
AllCCS[M-H]-298.432859911
AllCCS[M+Na-2H]-303.632859911
AllCCS[M+HCOO]-309.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PC(O-22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))CCCCCCCCCCCCCCCCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC5975.9Standard polar33892256
PC(O-22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))CCCCCCCCCCCCCCCCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC5324.6Standard non polar33892256
PC(O-22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))CCCCCCCCCCCCCCCCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC5804.3Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(O-44:6) 10V, Negative-QTOFsplash10-00di-0000000090-fc4735405cd93c679c1d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(O-44:6) 20V, Negative-QTOFsplash10-00di-0002001090-5088a5470071649ecb472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(O-44:6) 40V, Negative-QTOFsplash10-004i-3149100000-14b4df953a6179589ccb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(O-44:6) 10V, Positive-QTOFsplash10-004i-0000000090-4b1e145e6e463310728e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(O-44:6) 20V, Positive-QTOFsplash10-004i-0000000090-4b1e145e6e463310728e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(O-44:6) 40V, Positive-QTOFsplash10-00o0-1900061070-b91860e75843f98f26752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(O-44:6) 10V, Negative-QTOFsplash10-03di-0000000009-de0dfde9a9e331d38f6e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(O-44:6) 20V, Negative-QTOFsplash10-03di-0000000009-de0dfde9a9e331d38f6e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(O-44:6) 40V, Negative-QTOFsplash10-01tb-0007120191-71bc67dda950efdb78472021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.94 (0.73-1.16) uMInfant (0-1 year old)Not Available
Normal		 details
BloodDetected and Quantified0.50-3.20 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified1.32 +/- 0.32 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.6 (0.5-0.74) uMNewborn (0-30 days old)Not Available
Normal		 details
FecesDetected and Quantified0.1 +/- 0.06 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified0.09 +/- 0.05 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.0029 +/- 0.0029 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified1.3903 (1.2122) uMAdult (>18 years old)FemalePregnancy with fetus having congenital heart defect details
BloodDetected and Quantified2.5122 (0.742) uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified1.05 +/- 0.37 uMChildren (1-13 years old)Both
Obesity
    • Metabolomics reve...
 details
BloodDetected and Quantified1.13 +/- 0.32 uMChildren (1-13 years old)Both
Obesity
    • Metabolomics reve...
 details
UrineDetected and Quantified0.0014 +/- 0.0009 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
UrineDetected and Quantified0.0025 +/- 0.0033 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Gastroesophageal reflux disease
    • Analysis of 30 no...
 details
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. 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.
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029450
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481755
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029946
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

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.

Show all enzymes and transporters