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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2013-05-01 17:29:58 UTC

Update Date

2021-09-14 14:57:37 UTC

HMDB ID

HMDB0060046

Secondary Accession Numbers

HMDB60046

Metabolite Identification

Common Name

15d PGD2

Description

15d PGD2 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. 15d PGD2 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0060046
     RDKit          3D
15d PGD2
 54 54  0  0  0  0  0  0  0  0999 V2000
   -7.2785    2.2789    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5616    1.2644   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0993    0.1468    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3645   -0.9398   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121   -0.3846   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.1952   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -0.2164    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -1.2957   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -1.6926   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -2.7554   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -3.3474   -2.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -3.0123   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -2.2271    1.0058 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8751   -1.8277    1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -1.1060    0.6821 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4968    0.1150    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -0.1810   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429   -0.0209   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    0.5176    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852    1.8077   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9181    2.4544    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9915    1.5407    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386    0.6212    1.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2689    1.7055    0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3446    2.0112    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8532    2.2365    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1236    3.2873   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2659    0.8962   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7187    1.7693   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9927   -0.3273    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022    0.5685    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307   -1.4439   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0206   -1.6712    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395    0.3703   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -1.2092   -1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    1.0392    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    0.3165    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910   -1.8309   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.7686   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -4.1203   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -2.9199    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -2.5424    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -0.7900    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527    0.6447    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    0.8292   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -0.5848   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420   -0.2927   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525   -0.2339    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154    0.6467    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    2.4698   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788    1.4998   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    3.3958    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831    2.7613    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5464    2.3525   -0.2087 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 15  9  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  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  1
 14 42  1  0
 15 43  1  1
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END

13,14-dihydro-15-keto-PGD2
  Mrv0541 05011310292D          

 24 24  0  0  1  0            999 V2000
    2.3262   -4.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165   -3.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266   -4.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5667   -3.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769   -3.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6469   -4.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570   -4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0594   -3.9417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9573   -3.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153   -2.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7532   -1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6511   -0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8911   -0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    0.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4470    0.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7817   -4.3403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5287   -3.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6258   -5.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8071   -5.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085   -5.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060046

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C=C1\[C@H](C\C=C/CCCC(O)=O)[C@H](O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6-,10-7-,16-12+/t17-,19+/m0/s1

> <INCHI_KEY>
QUGBPWLPAUHDTI-GYLTVPKHSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.714413208039176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1S,2E,5R)-5-hydroxy-2-[(2Z)-oct-2-en-1-ylidene]-3-oxocyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.306468904666667

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.659609171074866

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3798476521691985

> <JCHEM_PKA_STRONGEST_BASIC>
-2.945009605094473

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
98.79549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-7-[(1S,2E,5R)-5-hydroxy-2-[(2Z)-oct-2-en-1-ylidene]-3-oxocyclopentyl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060046
     RDKit          3D
15d PGD2
 54 54  0  0  0  0  0  0  0  0999 V2000
   -7.2785    2.2789    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5616    1.2644   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0993    0.1468    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3645   -0.9398   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121   -0.3846   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.1952   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -0.2164    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -1.2957   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -1.6926   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -2.7554   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -3.3474   -2.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -3.0123   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -2.2271    1.0058 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8751   -1.8277    1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -1.1060    0.6821 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4968    0.1150    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -0.1810   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429   -0.0209   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    0.5176    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852    1.8077   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9181    2.4544    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9915    1.5407    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386    0.6212    1.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2689    1.7055    0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3446    2.0112    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8532    2.2365    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1236    3.2873   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2659    0.8962   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7187    1.7693   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9927   -0.3273    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022    0.5685    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307   -1.4439   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0206   -1.6712    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395    0.3703   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -1.2092   -1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    1.0392    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    0.3165    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910   -1.8309   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.7686   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -4.1203   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -2.9199    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -2.5424    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -0.7900    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527    0.6447    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    0.8292   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -0.5848   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420   -0.2927   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525   -0.2339    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154    0.6467    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    2.4698   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788    1.4998   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    3.3958    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831    2.7613    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5464    2.3525   -0.2087 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 15  9  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  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  1
 14 42  1  0
 15 43  1  1
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 01-MAY-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 13,14-dihydro-15-keto-PGD2                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-13         0                                  
HETATM    1  C   UNK     0       4.342  -9.283   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.350  -8.119   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.863  -8.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.871  -7.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.383  -7.537   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.391  -6.373   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.904  -6.664   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.408  -8.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.920  -8.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.044  -7.358   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.854  -5.830   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.082  -4.901   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.891  -3.373   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.473  -2.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.282  -1.245   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.863  -0.646   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.673   0.882   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.254   1.481   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      13.901   1.811   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.393  -8.102   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.787  -7.449   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.101  -9.614   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.573  -9.805   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.829 -11.153   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   10   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22    9   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0060046
HETATM    1  C1  UNL     1      -7.278   2.279   0.364  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.562   1.264  -0.503  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.099   0.147   0.397  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.364  -0.940  -0.334  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.112  -0.385  -1.029  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.223   0.195  -0.030  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.996  -0.216   0.180  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.393  -1.296  -0.563  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.136  -1.693  -0.323  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.607  -2.755  -0.981  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.170  -3.347  -2.020  1.00  0.00           O  
HETATM   12  C11 UNL     1       1.886  -3.012  -0.272  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.702  -2.227   1.006  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.875  -1.828   1.597  1.00  0.00           O  
HETATM   15  C13 UNL     1       0.747  -1.106   0.682  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.497   0.115   0.145  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.345  -0.181  -1.011  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.643  -0.021  -1.118  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.438   0.518   0.012  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.085   1.808  -0.511  1.00  0.00           C  
HETATM   21  C19 UNL     1       5.918   2.454   0.550  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.991   1.541   0.982  1.00  0.00           C  
HETATM   23  O3  UNL     1       6.739   0.621   1.785  1.00  0.00           O  
HETATM   24  O4  UNL     1       8.269   1.705   0.496  1.00  0.00           O  
HETATM   25  H1  UNL     1      -8.345   2.011   0.443  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.853   2.237   1.398  1.00  0.00           H  
HETATM   27  H3  UNL     1      -7.124   3.287  -0.096  1.00  0.00           H  
HETATM   28  H4  UNL     1      -7.266   0.896  -1.269  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.719   1.769  -0.997  1.00  0.00           H  
HETATM   30  H6  UNL     1      -6.993  -0.327   0.880  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.502   0.569   1.229  1.00  0.00           H  
HETATM   32  H8  UNL     1      -6.031  -1.444  -1.041  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.021  -1.671   0.427  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.439   0.370  -1.803  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.683  -1.209  -1.583  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.635   1.039   0.578  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.447   0.317   0.967  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.891  -1.831  -1.326  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.780  -2.769  -0.838  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.892  -4.120  -0.049  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.124  -2.920   1.689  1.00  0.00           H  
HETATM   42  H18 UNL     1       3.254  -2.542   2.160  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.228  -0.790   1.609  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.953   0.645   0.975  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.699   0.829  -0.242  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.841  -0.585  -1.897  1.00  0.00           H  
HETATM   47  H23 UNL     1       4.142  -0.293  -2.063  1.00  0.00           H  
HETATM   48  H24 UNL     1       5.252  -0.234   0.207  1.00  0.00           H  
HETATM   49  H25 UNL     1       3.915   0.647   0.947  1.00  0.00           H  
HETATM   50  H26 UNL     1       4.287   2.470  -0.896  1.00  0.00           H  
HETATM   51  H27 UNL     1       5.679   1.500  -1.394  1.00  0.00           H  
HETATM   52  H28 UNL     1       6.324   3.396   0.123  1.00  0.00           H  
HETATM   53  H29 UNL     1       5.283   2.761   1.406  1.00  0.00           H  
HETATM   54  H30 UNL     1       8.546   2.353  -0.209  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    7   36
CONECT    7    8   37
CONECT    8    9    9   38
CONECT    9   10   15
CONECT   10   11   11   12
CONECT   12   13   39   40
CONECT   13   14   15   41
CONECT   14   42
CONECT   15   16   43
CONECT   16   17   44   45
CONECT   17   18   18   46
CONECT   18   19   47
CONECT   19   20   48   49
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   23   23   24
CONECT   24   54
END

HMDB0060046
     RDKit          3D
15d PGD2
 54 54  0  0  0  0  0  0  0  0999 V2000
   -7.2785    2.2789    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5616    1.2644   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0993    0.1468    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3645   -0.9398   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121   -0.3846   -1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.1952   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962   -0.2164    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -1.2957   -0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -1.6926   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -2.7554   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1701   -3.3474   -2.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -3.0123   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023   -2.2271    1.0058 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8751   -1.8277    1.5973 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -1.1060    0.6821 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4968    0.1150    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -0.1810   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429   -0.0209   -1.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    0.5176    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852    1.8077   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9181    2.4544    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9915    1.5407    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386    0.6212    1.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2689    1.7055    0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3446    2.0112    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8532    2.2365    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1236    3.2873   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2659    0.8962   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7187    1.7693   -0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9927   -0.3273    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022    0.5685    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0307   -1.4439   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0206   -1.6712    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395    0.3703   -1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -1.2092   -1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6354    1.0392    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470    0.3165    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910   -1.8309   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.7686   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -4.1203   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -2.9199    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -2.5424    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -0.7900    1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527    0.6447    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    0.8292   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -0.5848   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420   -0.2927   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525   -0.2339    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154    0.6467    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    2.4698   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788    1.4998   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    3.3958    0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831    2.7613    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5464    2.3525   -0.2087 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 15  9  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  0
  7 37  1  0
  8 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  1
 14 42  1  0
 15 43  1  1
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5Z)-7-[(1S,2E,5R)-5-Hydroxy-2-[(2Z)-oct-2-en-1-ylidene]-3-oxocyclopentyl]hept-5-enoate	Generator

Chemical Formula

C₂₀H₃₀O₄

Average Molecular Weight

334.4498

Monoisotopic Molecular Weight

334.214409448

IUPAC Name

(5Z)-7-[(1S,2E,5R)-5-hydroxy-2-[(2Z)-oct-2-en-1-ylidene]-3-oxocyclopentyl]hept-5-enoic acid

Traditional Name

(5Z)-7-[(1S,2E,5R)-5-hydroxy-2-[(2Z)-oct-2-en-1-ylidene]-3-oxocyclopentyl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C=C1\[C@H](C\C=C/CCCC(O)=O)[C@H](O)CC1=O

InChI Identifier

InChI=1S/C20H30O4/c1-2-3-4-5-6-9-12-16-17(19(22)15-18(16)21)13-10-7-8-11-14-20(23)24/h6-7,9-10,12,17,19,22H,2-5,8,11,13-15H2,1H3,(H,23,24)/b9-6-,10-7-,16-12+/t17-,19+/m0/s1

InChI Key

QUGBPWLPAUHDTI-GYLTVPKHSA-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
Hydroxy fatty acid
Cyclopentanol
Fatty acid
Unsaturated fatty acid
Cyclic alcohol
Ketone
Cyclic ketone
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 20671299)

Cellular substructure

Membrane (HMDB: HMDB0060046)

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	0.026 g/L	ALOGPS
logP	4.34	ALOGPS
logP	4.31	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.38	ChemAxon
pKa (Strongest Basic)	-2.9	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	11	ChemAxon
Refractivity	98.8 m³·mol⁻¹	ChemAxon
Polarizability	38.71 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
DeepCCS	[M+H]+	202.557	30932474
DeepCCS	[M-H]-	198.896	30932474
DeepCCS	[M-2H]-	235.055	30932474
DeepCCS	[M+Na]+	211.345	30932474
AllCCS	[M+H]+	188.2	32859911
AllCCS	[M+H-H2O]+	185.4	32859911
AllCCS	[M+NH4]+	190.8	32859911
AllCCS	[M+Na]+	191.6	32859911
AllCCS	[M-H]-	188.1	32859911
AllCCS	[M+Na-2H]-	189.4	32859911
AllCCS	[M+HCOO]-	191.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
15d PGD2	CCCCC\C=C/C=C1\[C@H](C\C=C/CCCC(O)=O)[C@H](O)CC1=O	4343.4	Standard polar	33892256
15d PGD2	CCCCC\C=C/C=C1\[C@H](C\C=C/CCCC(O)=O)[C@H](O)CC1=O	2666.4	Standard non polar	33892256
15d PGD2	CCCCC\C=C/C=C1\[C@H](C\C=C/CCCC(O)=O)[C@H](O)CC1=O	2881.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
15d PGD2,1TMS,isomer #1	CCCCC/C=C\C=C1\C(=O)C[C@@H](O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2825.5	Semi standard non polar	33892256
15d PGD2,1TMS,isomer #2	CCCCC/C=C\C=C1\C(=O)C[C@@H](O[Si](C)(C)C)[C@H]1C/C=C\CCCC(=O)O	2787.6	Semi standard non polar	33892256
15d PGD2,1TMS,isomer #3	CCCCC/C=C\C=C1\C(O[Si](C)(C)C)=C[C@@H](O)[C@H]1C/C=C\CCCC(=O)O	2839.4	Semi standard non polar	33892256
15d PGD2,2TMS,isomer #1	CCCCC/C=C\C=C1\C(=O)C[C@@H](O[Si](C)(C)C)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2761.0	Semi standard non polar	33892256
15d PGD2,2TMS,isomer #2	CCCCC/C=C\C=C1\C(O[Si](C)(C)C)=C[C@@H](O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2794.9	Semi standard non polar	33892256
15d PGD2,2TMS,isomer #3	CCCCC/C=C\C=C1\C(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@H]1C/C=C\CCCC(=O)O	2837.7	Semi standard non polar	33892256
15d PGD2,3TMS,isomer #1	CCCCC/C=C\C=C1\C(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2803.2	Semi standard non polar	33892256
15d PGD2,3TMS,isomer #1	CCCCC/C=C\C=C1\C(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2719.2	Standard non polar	33892256
15d PGD2,3TMS,isomer #1	CCCCC/C=C\C=C1\C(O[Si](C)(C)C)=C[C@@H](O[Si](C)(C)C)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C	2946.4	Standard polar	33892256
15d PGD2,1TBDMS,isomer #1	CCCCC/C=C\C=C1\C(=O)C[C@@H](O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3055.3	Semi standard non polar	33892256
15d PGD2,1TBDMS,isomer #2	CCCCC/C=C\C=C1\C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\CCCC(=O)O	3004.2	Semi standard non polar	33892256
15d PGD2,1TBDMS,isomer #3	CCCCC/C=C\C=C1\C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O)[C@H]1C/C=C\CCCC(=O)O	3063.3	Semi standard non polar	33892256
15d PGD2,2TBDMS,isomer #1	CCCCC/C=C\C=C1\C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3231.9	Semi standard non polar	33892256
15d PGD2,2TBDMS,isomer #2	CCCCC/C=C\C=C1\C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3277.5	Semi standard non polar	33892256
15d PGD2,2TBDMS,isomer #3	CCCCC/C=C\C=C1\C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\CCCC(=O)O	3298.0	Semi standard non polar	33892256
15d PGD2,3TBDMS,isomer #1	CCCCC/C=C\C=C1\C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3509.5	Semi standard non polar	33892256
15d PGD2,3TBDMS,isomer #1	CCCCC/C=C\C=C1\C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3180.4	Standard non polar	33892256
15d PGD2,3TBDMS,isomer #1	CCCCC/C=C\C=C1\C(O[Si](C)(C)C(C)(C)C)=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3119.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 15d PGD2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-02bf-6392000000-46e190d6a6f653469c89	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15d PGD2 GC-MS (2 TMS) - 70eV, Positive	splash10-020r-9215500000-448c1d365df3538f4f2e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15d PGD2 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 - 15d PGD2 10V, Positive-QTOF	splash10-014j-0169000000-5b00b6cbc44313cdba8d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15d PGD2 20V, Positive-QTOF	splash10-0avs-2292000000-340f34894155eb581e4c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15d PGD2 40V, Positive-QTOF	splash10-014l-9300000000-9cd7f74bd316827debbc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15d PGD2 10V, Negative-QTOF	splash10-001i-0019000000-97f54b4757fa318089eb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15d PGD2 20V, Negative-QTOF	splash10-0159-1189000000-e2fcf5d6eb69fc6926a3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15d PGD2 40V, Negative-QTOF	splash10-0a4i-9530000000-a66fd613b7aef1bd35b6	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15d PGD2 10V, Positive-QTOF	splash10-014j-0079000000-f8b8e25a2a861fd9fe07	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15d PGD2 20V, Positive-QTOF	splash10-015a-9462000000-eb7b31c4c45c3914370a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15d PGD2 40V, Positive-QTOF	splash10-016u-9200000000-eb4a57ca75070e39ee55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15d PGD2 10V, Negative-QTOF	splash10-0159-0009000000-284a1b65406f7ef95f0c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15d PGD2 20V, Negative-QTOF	splash10-00lr-0096000000-aa0184d414d2ab7a914d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15d PGD2 40V, Negative-QTOF	splash10-0006-7391000000-96ac010dcbdee08bdb15	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.00194 +/- 0.000645 uM	Adult (>18 years old)	Both	Normal	20671299	details

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769805

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Quehenberger O, Armando AM, Brown AH, Milne SB, Myers DS, Merrill AH, Bandyopadhyay S, Jones KN, Kelly S, Shaner RL, Sullards CM, Wang E, Murphy RC, Barkley RM, Leiker TJ, Raetz CR, Guan Z, Laird GM, Six DA, Russell DW, McDonald JG, Subramaniam S, Fahy E, Dennis EA: Lipidomics reveals a remarkable diversity of lipids in human plasma. J Lipid Res. 2010 Nov;51(11):3299-305. doi: 10.1194/jlr.M009449. Epub 2010 Jul 29. [PubMed:20671299 ]
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 15d PGD2 (HMDB0060046)

MOL for HMDB0060046 (15d PGD2)

3D MOL for HMDB0060046 (15d PGD2)

3D SDF for HMDB0060046 (15d PGD2)

3D-SDF for HMDB0060046 (15d PGD2)

PDB for HMDB0060046 (15d PGD2)

3D PDB for HMDB0060046 (15d PGD2)

SMILES for HMDB0060046 (15d PGD2)

INCHI for HMDB0060046 (15d PGD2)

Structure for HMDB0060046 (15d PGD2)

3D Structure for HMDB0060046 (15d PGD2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra