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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:54:49 UTC

Update Date

2022-03-07 03:17:39 UTC

HMDB ID

HMDB0060104

Secondary Accession Numbers

HMDB60104

Metabolite Identification

Common Name

Prostaglandin C1

Description

Prostaglandin C1, also known as PGC1, belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Thus, prostaglandin C1 is considered to be an eicosanoid lipid molecule. Prostaglandin C1 is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0060104
     RDKit          3D
Prostaglandin C1
 56 56  0  0  0  0  0  0  0  0999 V2000
   -7.2867   -1.5135    1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3697   -0.3026    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0677    0.4488    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9793   -0.4686    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651    0.2769    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -0.6267   -0.2461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4556   -1.7169    0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    0.1110   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    0.9725   -1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637    1.7498   -1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    2.6265   -2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    3.2955   -2.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    2.2721   -1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248    1.9161   -2.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    1.8236   -0.7874 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9429    0.6990   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -0.5815   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234   -1.6132    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322   -1.1880    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033   -0.9600   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4149   -0.5291    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0211   -1.5015    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094   -2.6150    1.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103   -1.1994    2.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5950   -1.3177    2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0349   -2.4162    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3194   -1.7065    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6712   -0.6626   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1536    0.4011    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125    1.3095    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867    0.7238    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -1.3369    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2704   -0.8284   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343    0.6485    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    1.1851   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -0.9822   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -1.4267    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -0.0961    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    1.0979   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    2.7745   -3.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    3.5028   -3.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    4.1926   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    2.7197   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    0.5375    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    1.0907    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -0.4683   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -0.9930   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -2.5819   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -1.7764    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -0.3071    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151   -2.0204    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -0.2043   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -1.9001   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573   -0.3447   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974    0.4359    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9171   -0.6256    1.5670 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 15 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  6
  7 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 15 43  1  1
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END

  Mrv0541 05091313542D          

 24 24  0  0  0  0            999 V2000
    1.5542    1.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    1.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    2.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    6.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    5.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    2.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179    6.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    6.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879    5.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    5.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    3.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2668    4.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246    3.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4227    5.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4481    4.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260    3.2526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0980    5.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7004    6.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073    5.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    2.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5983    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    4.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    6.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  1  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 17 21  1  1  0  0  0
 22 19  2  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060104

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/b14-12+/t17-,18+/m0/s1

> <INCHI_KEY>
PUIBPGHAXSCVRF-QHFGJBOXSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.4657

> <EXACT_MASS>
336.230059512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.90962811444797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-2-en-1-yl]heptanoic acid

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.334469649333332

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.353592093776072

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.377464666680059

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5875865924292016

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
97.72999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prostaglandin C1

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060104
     RDKit          3D
Prostaglandin C1
 56 56  0  0  0  0  0  0  0  0999 V2000
   -7.2867   -1.5135    1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3697   -0.3026    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0677    0.4488    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9793   -0.4686    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651    0.2769    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -0.6267   -0.2461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4556   -1.7169    0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    0.1110   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    0.9725   -1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637    1.7498   -1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    2.6265   -2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    3.2955   -2.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    2.2721   -1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248    1.9161   -2.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    1.8236   -0.7874 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9429    0.6990   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -0.5815   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234   -1.6132    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322   -1.1880    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033   -0.9600   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4149   -0.5291    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0211   -1.5015    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094   -2.6150    1.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103   -1.1994    2.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5950   -1.3177    2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0349   -2.4162    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3194   -1.7065    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6712   -0.6626   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1536    0.4011    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125    1.3095    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867    0.7238    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -1.3369    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2704   -0.8284   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343    0.6485    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    1.1851   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -0.9822   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -1.4267    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -0.0961    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    1.0979   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    2.7745   -3.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    3.5028   -3.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    4.1926   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    2.7197   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    0.5375    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    1.0907    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -0.4683   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -0.9930   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -2.5819   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -1.7764    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -0.3071    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151   -2.0204    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -0.2043   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -1.9001   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573   -0.3447   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974    0.4359    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9171   -0.6256    1.5670 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 15 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  6
  7 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 15 43  1  1
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       2.901   3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.441   3.316   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.185   4.664   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.854  12.230   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.846  11.066   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.725   4.694   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.367  11.939   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.334  11.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.469   6.042   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.871  10.483   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.326  10.192   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.292   7.450   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.565   8.988   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.753   7.420   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.856  10.501   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.036   8.798   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.009   6.072   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.383  10.192   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.507  11.245   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.814  10.483   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.804   4.753   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.317  12.773   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.805   9.319   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.309  11.939   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    6                                                       
CONECT    4    5    7                                                       
CONECT    5    4    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   17                                                       
CONECT   10    7   18                                                       
CONECT   11    8   20                                                       
CONECT   12   14   16                                                       
CONECT   13   15   16                                                       
CONECT   14   12   17                                                       
CONECT   15   13   19                                                       
CONECT   16   12   13   18                                                  
CONECT   17    9   14   21                                                  
CONECT   18   10   16   19                                                  
CONECT   19   15   18   22                                                  
CONECT   20   11   23   24                                                  
CONECT   21   17                                                            
CONECT   22   19                                                            
CONECT   23   20                                                            
CONECT   24   20                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0060104
HETATM    1  C1  UNL     1      -7.287  -1.513   1.864  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.370  -0.303   0.958  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.068   0.449   0.893  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.979  -0.469   0.355  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.665   0.277   0.287  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.584  -0.627  -0.246  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.456  -1.717   0.603  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.277   0.111  -0.352  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.054   0.973  -1.295  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.164   1.750  -1.506  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.250   2.626  -2.553  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.564   3.296  -2.570  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.397   2.272  -1.850  1.00  0.00           C  
HETATM   14  O2  UNL     1       3.525   1.916  -2.063  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.411   1.824  -0.787  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.943   0.699  -0.008  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.185  -0.581  -0.736  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.723  -1.613   0.231  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.032  -1.188   0.872  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.103  -0.960  -0.139  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.415  -0.529   0.449  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.021  -1.502   1.371  1.00  0.00           C  
HETATM   23  O3  UNL     1       6.509  -2.615   1.610  1.00  0.00           O  
HETATM   24  O4  UNL     1       8.210  -1.199   2.016  1.00  0.00           O  
HETATM   25  H1  UNL     1      -6.595  -1.318   2.685  1.00  0.00           H  
HETATM   26  H2  UNL     1      -7.035  -2.416   1.266  1.00  0.00           H  
HETATM   27  H3  UNL     1      -8.319  -1.707   2.272  1.00  0.00           H  
HETATM   28  H4  UNL     1      -7.671  -0.663  -0.061  1.00  0.00           H  
HETATM   29  H5  UNL     1      -8.154   0.401   1.317  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.213   1.309   0.229  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.787   0.724   1.925  1.00  0.00           H  
HETATM   32  H8  UNL     1      -4.836  -1.337   1.017  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.270  -0.828  -0.665  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.434   0.649   1.302  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.795   1.185  -0.347  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.855  -0.982  -1.256  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.751  -1.427   1.503  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.530  -0.096   0.376  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.916   1.098  -1.996  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.560   2.775  -3.246  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.942   3.503  -3.569  1.00  0.00           H  
HETATM   42  H18 UNL     1       1.503   4.193  -1.907  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.400   2.720  -0.080  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.419   0.537   0.927  1.00  0.00           H  
HETATM   45  H21 UNL     1       2.975   1.091   0.378  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.871  -0.468  -1.602  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.246  -0.993  -1.145  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.906  -2.582  -0.276  1.00  0.00           H  
HETATM   49  H25 UNL     1       1.997  -1.776   1.031  1.00  0.00           H  
HETATM   50  H26 UNL     1       3.908  -0.307   1.527  1.00  0.00           H  
HETATM   51  H27 UNL     1       4.315  -2.020   1.538  1.00  0.00           H  
HETATM   52  H28 UNL     1       4.831  -0.204  -0.906  1.00  0.00           H  
HETATM   53  H29 UNL     1       5.324  -1.900  -0.721  1.00  0.00           H  
HETATM   54  H30 UNL     1       7.157  -0.345  -0.374  1.00  0.00           H  
HETATM   55  H31 UNL     1       6.297   0.436   1.025  1.00  0.00           H  
HETATM   56  H32 UNL     1       8.917  -0.626   1.567  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7    8   36
CONECT    7   37
CONECT    8    9    9   38
CONECT    9   10   39
CONECT   10   11   11   15
CONECT   11   12   40
CONECT   12   13   41   42
CONECT   13   14   14   15
CONECT   15   16   43
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   19   48   49
CONECT   19   20   50   51
CONECT   20   21   52   53
CONECT   21   22   54   55
CONECT   22   23   23   24
CONECT   24   56
END

HMDB0060104
     RDKit          3D
Prostaglandin C1
 56 56  0  0  0  0  0  0  0  0999 V2000
   -7.2867   -1.5135    1.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3697   -0.3026    0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0677    0.4488    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9793   -0.4686    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651    0.2769    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -0.6267   -0.2461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4556   -1.7169    0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773    0.1110   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539    0.9725   -1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1637    1.7498   -1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    2.6265   -2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    3.2955   -2.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    2.2721   -1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248    1.9161   -2.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    1.8236   -0.7874 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9429    0.6990   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -0.5815   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234   -1.6132    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322   -1.1880    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1033   -0.9600   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4149   -0.5291    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0211   -1.5015    1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094   -2.6150    1.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103   -1.1994    2.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5950   -1.3177    2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0349   -2.4162    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3194   -1.7065    2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6712   -0.6626   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1536    0.4011    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125    1.3095    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7867    0.7238    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -1.3369    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2704   -0.8284   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343    0.6485    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7955    1.1851   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -0.9822   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -1.4267    1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -0.0961    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162    1.0979   -1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    2.7745   -3.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    3.5028   -3.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    4.1926   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    2.7197   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    0.5375    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    1.0907    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -0.4683   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   -0.9930   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -2.5819   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -1.7764    1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9076   -0.3071    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151   -2.0204    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -0.2043   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236   -1.9001   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1573   -0.3447   -0.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974    0.4359    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9171   -0.6256    1.5670 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 15 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  6
  7 37  1  0
  8 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 15 43  1  1
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoate	ChEBI
PGC1	ChEBI
(13E)-(15S)-15-Hydroxy-9-oxoprosta-11,13-dienoic acid	Generator

Chemical Formula

C₂₀H₃₂O₄

Average Molecular Weight

336.4657

Monoisotopic Molecular Weight

336.230059512

IUPAC Name

7-[(1R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-2-en-1-yl]heptanoic acid

Traditional Name

prostaglandin C1

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC(O)=O

InChI Identifier

InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/b14-12+/t17-,18+/m0/s1

InChI Key

PUIBPGHAXSCVRF-QHFGJBOXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Long-chain fatty acid
Fatty alcohol
Hydroxy fatty acid
Ketone
Cyclic ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

prostaglandins C (CHEBI:15546 )
Prostaglandins (C04686 )
Prostaglandins (LMFA03010160 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060104)

Source

Exogenous

Exogenous (HMDB: HMDB0060104)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	4.36	ALOGPS
logP	4.33	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.38	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	97.73 m³·mol⁻¹	ChemAxon
Polarizability	40.91 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	184.955	31661259
DarkChem	[M-H]-	180.754	31661259
DeepCCS	[M+H]+	192.794	30932474
DeepCCS	[M-H]-	190.436	30932474
DeepCCS	[M-2H]-	223.519	30932474
DeepCCS	[M+Na]+	198.887	30932474
AllCCS	[M+H]+	189.3	32859911
AllCCS	[M+H-H2O]+	186.6	32859911
AllCCS	[M+NH4]+	191.9	32859911
AllCCS	[M+Na]+	192.6	32859911
AllCCS	[M-H]-	189.2	32859911
AllCCS	[M+Na-2H]-	190.5	32859911
AllCCS	[M+HCOO]-	192.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prostaglandin C1	CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC(O)=O	4305.7	Standard polar	33892256
Prostaglandin C1	CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC(O)=O	2676.9	Standard non polar	33892256
Prostaglandin C1	CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC(O)=O	2774.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prostaglandin C1,1TMS,isomer #1	CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C	2832.7	Semi standard non polar	33892256
Prostaglandin C1,1TMS,isomer #2	CCCCC[C@H](O)/C=C/C1=CCC(=O)[C@@H]1CCCCCCC(=O)O[Si](C)(C)C	2795.3	Semi standard non polar	33892256
Prostaglandin C1,1TMS,isomer #3	CCCCC[C@H](O)/C=C/C1=CCC(O[Si](C)(C)C)=C1CCCCCCC(=O)O	2856.5	Semi standard non polar	33892256
Prostaglandin C1,1TMS,isomer #4	CCCCC[C@H](O)/C=C/C1=CC=C(O[Si](C)(C)C)[C@@H]1CCCCCCC(=O)O	2827.3	Semi standard non polar	33892256
Prostaglandin C1,2TMS,isomer #1	CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2830.3	Semi standard non polar	33892256
Prostaglandin C1,2TMS,isomer #2	CCCCC[C@@H](/C=C/C1=CCC(O[Si](C)(C)C)=C1CCCCCCC(=O)O)O[Si](C)(C)C	2876.7	Semi standard non polar	33892256
Prostaglandin C1,2TMS,isomer #3	CCCCC[C@@H](/C=C/C1=CC=C(O[Si](C)(C)C)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C	2872.2	Semi standard non polar	33892256
Prostaglandin C1,2TMS,isomer #4	CCCCC[C@H](O)/C=C/C1=CCC(O[Si](C)(C)C)=C1CCCCCCC(=O)O[Si](C)(C)C	2842.9	Semi standard non polar	33892256
Prostaglandin C1,2TMS,isomer #5	CCCCC[C@H](O)/C=C/C1=CC=C(O[Si](C)(C)C)[C@@H]1CCCCCCC(=O)O[Si](C)(C)C	2836.3	Semi standard non polar	33892256
Prostaglandin C1,3TMS,isomer #1	CCCCC[C@@H](/C=C/C1=CCC(O[Si](C)(C)C)=C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2901.8	Semi standard non polar	33892256
Prostaglandin C1,3TMS,isomer #1	CCCCC[C@@H](/C=C/C1=CCC(O[Si](C)(C)C)=C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2768.0	Standard non polar	33892256
Prostaglandin C1,3TMS,isomer #1	CCCCC[C@@H](/C=C/C1=CCC(O[Si](C)(C)C)=C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3159.6	Standard polar	33892256
Prostaglandin C1,3TMS,isomer #2	CCCCC[C@@H](/C=C/C1=CC=C(O[Si](C)(C)C)[C@@H]1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2905.7	Semi standard non polar	33892256
Prostaglandin C1,3TMS,isomer #2	CCCCC[C@@H](/C=C/C1=CC=C(O[Si](C)(C)C)[C@@H]1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2733.4	Standard non polar	33892256
Prostaglandin C1,3TMS,isomer #2	CCCCC[C@@H](/C=C/C1=CC=C(O[Si](C)(C)C)[C@@H]1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3263.2	Standard polar	33892256
Prostaglandin C1,1TBDMS,isomer #1	CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3088.6	Semi standard non polar	33892256
Prostaglandin C1,1TBDMS,isomer #2	CCCCC[C@H](O)/C=C/C1=CCC(=O)[C@@H]1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3054.2	Semi standard non polar	33892256
Prostaglandin C1,1TBDMS,isomer #3	CCCCC[C@H](O)/C=C/C1=CCC(O[Si](C)(C)C(C)(C)C)=C1CCCCCCC(=O)O	3105.3	Semi standard non polar	33892256
Prostaglandin C1,1TBDMS,isomer #4	CCCCC[C@H](O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCCCC(=O)O	3068.8	Semi standard non polar	33892256
Prostaglandin C1,2TBDMS,isomer #1	CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3347.5	Semi standard non polar	33892256
Prostaglandin C1,2TBDMS,isomer #2	CCCCC[C@@H](/C=C/C1=CCC(O[Si](C)(C)C(C)(C)C)=C1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3358.8	Semi standard non polar	33892256
Prostaglandin C1,2TBDMS,isomer #3	CCCCC[C@@H](/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3351.7	Semi standard non polar	33892256
Prostaglandin C1,2TBDMS,isomer #4	CCCCC[C@H](O)/C=C/C1=CCC(O[Si](C)(C)C(C)(C)C)=C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3337.5	Semi standard non polar	33892256
Prostaglandin C1,2TBDMS,isomer #5	CCCCC[C@H](O)/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3326.3	Semi standard non polar	33892256
Prostaglandin C1,3TBDMS,isomer #1	CCCCC[C@@H](/C=C/C1=CCC(O[Si](C)(C)C(C)(C)C)=C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3618.4	Semi standard non polar	33892256
Prostaglandin C1,3TBDMS,isomer #1	CCCCC[C@@H](/C=C/C1=CCC(O[Si](C)(C)C(C)(C)C)=C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3265.7	Standard non polar	33892256
Prostaglandin C1,3TBDMS,isomer #1	CCCCC[C@@H](/C=C/C1=CCC(O[Si](C)(C)C(C)(C)C)=C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3368.0	Standard polar	33892256
Prostaglandin C1,3TBDMS,isomer #2	CCCCC[C@@H](/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3651.6	Semi standard non polar	33892256
Prostaglandin C1,3TBDMS,isomer #2	CCCCC[C@@H](/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3129.5	Standard non polar	33892256
Prostaglandin C1,3TBDMS,isomer #2	CCCCC[C@@H](/C=C/C1=CC=C(O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3454.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin C1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-05n3-5092000000-026f708442b8d14b45ad	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin C1 GC-MS (2 TMS) - 70eV, Positive	splash10-00vl-9322300000-56f9f4e5c16ffbbce4fa	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin C1 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin C1 GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1 10V, Positive-QTOF	splash10-0gb9-0029000000-e0e4c25c3ce0936fbd31	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1 20V, Positive-QTOF	splash10-0g4l-5595000000-1b5b2b70064b297989ac	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1 40V, Positive-QTOF	splash10-052v-9310000000-2b83aaa76816956f699a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1 10V, Negative-QTOF	splash10-000i-0019000000-af954838d61275b1a6b2	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1 20V, Negative-QTOF	splash10-014r-2159000000-bd864d17e4a344799bd1	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1 40V, Negative-QTOF	splash10-0a4i-9240000000-4a8a3ad09545293bcd82	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1 10V, Positive-QTOF	splash10-0udi-0009000000-7fae8eb3689543a00271	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1 20V, Positive-QTOF	splash10-0udi-5459000000-491d95fdc53bf392890e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1 40V, Positive-QTOF	splash10-05o3-9310000000-ef533ac0ba96a8383107	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1 10V, Negative-QTOF	splash10-014i-0039000000-26e3a004454f20ccef4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1 20V, Negative-QTOF	splash10-00kr-1495000000-cd1d17941d3b3c6ac9d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin C1 40V, Negative-QTOF	splash10-05nk-6940000000-98b30704e3c332e53995	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C04686

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

PPARGC1A

METLIN ID

Not Available

PubChem Compound

5280715

PDB ID

Not Available

ChEBI ID

15546

Food Biomarker Ontology

Not Available

VMH ID

HC02206

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Prostaglandin C1 (HMDB0060104)

MOL for HMDB0060104 (Prostaglandin C1)

3D MOL for HMDB0060104 (Prostaglandin C1)

3D SDF for HMDB0060104 (Prostaglandin C1)

3D-SDF for HMDB0060104 (Prostaglandin C1)

PDB for HMDB0060104 (Prostaglandin C1)

3D PDB for HMDB0060104 (Prostaglandin C1)

SMILES for HMDB0060104 (Prostaglandin C1)

INCHI for HMDB0060104 (Prostaglandin C1)

Structure for HMDB0060104 (Prostaglandin C1)

3D Structure for HMDB0060104 (Prostaglandin C1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra