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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:35:39 UTC

Update Date

2022-03-07 03:17:58 UTC

HMDB ID

HMDB0062691

Secondary Accession Numbers

HMDB62691

Metabolite Identification

Common Name

15-dehydro-prostaglandin E1(1-)

Description

15-dehydro-prostaglandin E1(1-), also known as 15-oxo-prostaglandin E1, 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. Based on a literature review a small amount of articles have been published on 15-dehydro-prostaglandin E1(1-).

Structure

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

HMDB0062691
     RDKit          3D
15-dehydro-prostaglandin E1(1-)
 57 57  0  0  0  0  0  0  0  0999 V2000
   -8.5245    1.2961   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0441    1.0709   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241    0.3684   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9332    0.1230   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687   -0.7253    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -1.0102    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039   -1.7090    1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963   -0.4786   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   -0.5248   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413   -1.0865    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463   -1.6486    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -0.6501    2.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -1.7174    2.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664   -0.2224    2.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.3875    3.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    0.1086    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    0.1406   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    1.1485   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582    1.1825    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143   -0.0977    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -0.5146   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6543    0.4759   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3776   -0.0383   -1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630   -1.1531   -2.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    0.6489   -2.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1632    0.8951    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8543    0.7825   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7687    2.3647   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5281    2.0510    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9796    0.4944    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9158   -0.6064   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179    0.9772   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620   -0.4616   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4654    1.1081   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211   -1.6722    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814   -0.1706    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526    0.1242   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    0.0666   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -1.8249   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -2.6227    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959    0.0855    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -2.2821    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -2.0865    3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    1.0265    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109   -0.8972   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    0.2204   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    1.0297   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    2.1950   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    1.5120    1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    2.0198    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -0.0830    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789   -0.9059    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -0.7143   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767   -1.4927    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792    1.4920   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4071    0.5389    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8614    1.4621   -2.0983 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
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 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  1  0
 23 24  2  0
 23 25  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 25 57  1  0
M  END

  Mrv1652305171801232D          

 25 25  0  0  0  0            999 V2000
    0.1262   -1.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7842   -0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    0.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157    1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    2.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8752    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4153    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2283   -2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4297   -2.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -2.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904   -3.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -3.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -4.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124   -4.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1452   -0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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  2  0  0  0  0
  1 18  1  4  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9  3  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062691

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(=O)C=CC1C(O)CC(=O)C1CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)

> <INCHI_KEY>
VXPBDCBTMSKCKZ-UHFFFAOYSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.471

> <EXACT_MASS>
352.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.893230731785536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[3-hydroxy-5-oxo-2-(3-oxooct-1-en-1-yl)cyclopentyl]heptanoic acid

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.998530281666667

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.679786106102643

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.353231633523998

> <JCHEM_PKA_STRONGEST_BASIC>
-2.934992243688024

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
97.42109999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[3-hydroxy-5-oxo-2-(3-oxooct-1-en-1-yl)cyclopentyl]heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062691
     RDKit          3D
15-dehydro-prostaglandin E1(1-)
 57 57  0  0  0  0  0  0  0  0999 V2000
   -8.5245    1.2961   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0441    1.0709   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241    0.3684   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9332    0.1230   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687   -0.7253    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -1.0102    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039   -1.7090    1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963   -0.4786   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   -0.5248   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413   -1.0865    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463   -1.6486    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -0.6501    2.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -1.7174    2.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664   -0.2224    2.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.3875    3.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    0.1086    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    0.1406   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    1.1485   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582    1.1825    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143   -0.0977    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -0.5146   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6543    0.4759   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3776   -0.0383   -1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630   -1.1531   -2.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    0.6489   -2.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1632    0.8951    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8543    0.7825   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7687    2.3647   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5281    2.0510    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9796    0.4944    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9158   -0.6064   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179    0.9772   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620   -0.4616   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4654    1.1081   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211   -1.6722    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814   -0.1706    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526    0.1242   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    0.0666   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -1.8249   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -2.6227    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959    0.0855    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -2.2821    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -2.0865    3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    1.0265    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109   -0.8972   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    0.2204   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    1.0297   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    2.1950   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    1.5120    1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    2.0198    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -0.0830    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789   -0.9059    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -0.7143   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767   -1.4927    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792    1.4920   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4071    0.5389    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8614    1.4621   -2.0983 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
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 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  1  0
 23 24  2  0
 23 25  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 25 57  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       0.236  -2.449   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.464  -1.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.273   0.009   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.075   0.753   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.470   0.099   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.216   2.265   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.744   2.456   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.488   3.804   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.398   1.061   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.910   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414  -0.685   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.926  -0.976   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.934   0.188   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.447  -0.103   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.455   1.061   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.967   0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.975   1.934   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.426  -3.977   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.802  -4.906   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.845  -4.576   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.035  -6.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.454  -6.703   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.645  -8.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.063  -8.830   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.471  -0.685   0.000  0.00  0.00           O+0
CONECT    1    2   18                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10    3                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16                                                            
CONECT   18    1   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   16                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

COMPND    HMDB0062691
HETATM    1  C1  UNL     1      -8.524   1.296  -0.341  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.044   1.071  -0.075  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.424   0.368  -1.243  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.933   0.123  -1.021  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.769  -0.725   0.198  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.290  -1.010   0.474  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.104  -1.709   1.467  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.296  -0.479  -0.386  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.020  -0.525  -0.395  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.041  -1.087   0.397  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.246  -1.649   1.715  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.758  -0.650   2.581  1.00  0.00           O  
HETATM   13  C11 UNL     1       1.250  -1.717   2.247  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.466  -0.222   2.136  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.909   0.388   3.073  1.00  0.00           O  
HETATM   16  C13 UNL     1       1.027   0.109   0.778  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.024   0.141  -0.307  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.069   1.149  -0.327  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.058   1.183   0.780  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.814  -0.098   0.961  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.610  -0.515  -0.237  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.654   0.476  -0.658  1.00  0.00           C  
HETATM   23  C20 UNL     1       7.378  -0.038  -1.847  1.00  0.00           C  
HETATM   24  O4  UNL     1       7.063  -1.153  -2.330  1.00  0.00           O  
HETATM   25  O5  UNL     1       8.404   0.649  -2.476  1.00  0.00           O  
HETATM   26  H1  UNL     1      -9.163   0.895   0.472  1.00  0.00           H  
HETATM   27  H2  UNL     1      -8.854   0.782  -1.274  1.00  0.00           H  
HETATM   28  H3  UNL     1      -8.769   2.365  -0.453  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.528   2.051   0.049  1.00  0.00           H  
HETATM   30  H5  UNL     1      -6.980   0.494   0.848  1.00  0.00           H  
HETATM   31  H6  UNL     1      -6.916  -0.606  -1.432  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.518   0.977  -2.159  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.562  -0.462  -1.901  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.465   1.108  -0.914  1.00  0.00           H  
HETATM   35  H10 UNL     1      -5.321  -1.672   0.087  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.081  -0.171   1.121  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.753   0.124  -1.264  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.584   0.067  -1.327  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.683  -1.825  -0.183  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.673  -2.623   1.817  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.096   0.086   2.029  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.864  -2.282   1.576  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.180  -2.086   3.249  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.423   1.027   0.764  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.511  -0.897  -0.334  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.424   0.220  -1.277  1.00  0.00           H  
HETATM   47  H22 UNL     1       3.701   1.030  -1.284  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.624   2.195  -0.470  1.00  0.00           H  
HETATM   49  H24 UNL     1       3.625   1.512   1.714  1.00  0.00           H  
HETATM   50  H25 UNL     1       4.792   2.020   0.494  1.00  0.00           H  
HETATM   51  H26 UNL     1       5.478  -0.083   1.849  1.00  0.00           H  
HETATM   52  H27 UNL     1       4.079  -0.906   1.150  1.00  0.00           H  
HETATM   53  H28 UNL     1       4.893  -0.714  -1.066  1.00  0.00           H  
HETATM   54  H29 UNL     1       6.077  -1.493   0.000  1.00  0.00           H  
HETATM   55  H30 UNL     1       6.279   1.492  -0.789  1.00  0.00           H  
HETATM   56  H31 UNL     1       7.407   0.539   0.184  1.00  0.00           H  
HETATM   57  H32 UNL     1       8.861   1.462  -2.098  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7    7    8
CONECT    8    9    9   37
CONECT    9   10   38
CONECT   10   11   16   39
CONECT   11   12   13   40
CONECT   12   41
CONECT   13   14   42   43
CONECT   14   15   15   16
CONECT   16   17   44
CONECT   17   18   45   46
CONECT   18   19   47   48
CONECT   19   20   49   50
CONECT   20   21   51   52
CONECT   21   22   53   54
CONECT   22   23   55   56
CONECT   23   24   24   25
CONECT   25   57
END

HMDB0062691
     RDKit          3D
15-dehydro-prostaglandin E1(1-)
 57 57  0  0  0  0  0  0  0  0999 V2000
   -8.5245    1.2961   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0441    1.0709   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241    0.3684   -1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9332    0.1230   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687   -0.7253    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2895   -1.0102    0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039   -1.7090    1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2963   -0.4786   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195   -0.5248   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413   -1.0865    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463   -1.6486    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -0.6501    2.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2500   -1.7174    2.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664   -0.2224    2.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.3875    3.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    0.1086    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    0.1406   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    1.1485   -0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582    1.1825    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143   -0.0977    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -0.5146   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6543    0.4759   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3776   -0.0383   -1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0630   -1.1531   -2.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    0.6489   -2.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1632    0.8951    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8543    0.7825   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7687    2.3647   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5281    2.0510    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9796    0.4944    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9158   -0.6064   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179    0.9772   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5620   -0.4616   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4654    1.1081   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3211   -1.6722    0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0814   -0.1706    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526    0.1242   -1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    0.0666   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -1.8249   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -2.6227    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959    0.0855    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -2.2821    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -2.0865    3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233    1.0265    0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109   -0.8972   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    0.2204   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7010    1.0297   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    2.1950   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    1.5120    1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    2.0198    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -0.0830    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789   -0.9059    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930   -0.7143   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767   -1.4927    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792    1.4920   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4071    0.5389    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8614    1.4621   -2.0983 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
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 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  1  0
 23 24  2  0
 23 25  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-[3-Hydroxy-5-oxo-2-(3-oxooct-1-en-1-yl)cyclopentyl]heptanoate	HMDB
15-Dehydro-prostaglandin e1 anion	HMDB
15-oxo-Prostaglandin e1	HMDB

Chemical Formula

C₂₀H₃₂O₅

Average Molecular Weight

352.471

Monoisotopic Molecular Weight

352.22497413

IUPAC Name

7-[3-hydroxy-5-oxo-2-(3-oxooct-1-en-1-yl)cyclopentyl]heptanoic acid

Traditional Name

7-[3-hydroxy-5-oxo-2-(3-oxooct-1-en-1-yl)cyclopentyl]heptanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)C=CC1C(O)CC(=O)C1CCCCCCC(O)=O

InChI Identifier

InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)

InChI Key

VXPBDCBTMSKCKZ-UHFFFAOYSA-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
Acryloyl-group
Cyclic alcohol
Alpha,beta-unsaturated ketone
Enone
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0062691)

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	0.022 g/l	ALOGPS
LogP	3.18	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.37	ALOGPS
logP	4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	97.42 m³·mol⁻¹	ChemAxon
Polarizability	40.89 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]+	195.736	30932474
DeepCCS	[M-H]-	193.378	30932474
DeepCCS	[M-2H]-	226.264	30932474
DeepCCS	[M+Na]+	201.829	30932474
AllCCS	[M+H]+	192.3	32859911
AllCCS	[M+H-H2O]+	189.7	32859911
AllCCS	[M+NH4]+	194.8	32859911
AllCCS	[M+Na]+	195.5	32859911
AllCCS	[M-H]-	191.7	32859911
AllCCS	[M+Na-2H]-	192.9	32859911
AllCCS	[M+HCOO]-	194.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
15-dehydro-prostaglandin E1(1-)	CCCCCC(=O)C=CC1C(O)CC(=O)C1CCCCCCC(O)=O	4491.1	Standard polar	33892256
15-dehydro-prostaglandin E1(1-)	CCCCCC(=O)C=CC1C(O)CC(=O)C1CCCCCCC(O)=O	2594.5	Standard non polar	33892256
15-dehydro-prostaglandin E1(1-)	CCCCCC(=O)C=CC1C(O)CC(=O)C1CCCCCCC(O)=O	2867.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
15-dehydro-prostaglandin E1(1-),1TMS,isomer #1	CCCCCC(=O)C=CC1C(O[Si](C)(C)C)CC(=O)C1CCCCCCC(=O)O	2894.8	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),1TMS,isomer #2	CCCCCC(=O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O[Si](C)(C)C	2935.0	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),1TMS,isomer #3	CCCCCC(=O)C=CC1C(CCCCCCC(=O)O)=C(O[Si](C)(C)C)CC1O	2918.9	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),1TMS,isomer #4	CCCCC=C(C=CC1C(O)CC(=O)C1CCCCCCC(=O)O)O[Si](C)(C)C	3159.7	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),1TMS,isomer #5	CCCCCC(=O)C=CC1C(O)C=C(O[Si](C)(C)C)C1CCCCCCC(=O)O	2937.6	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),2TMS,isomer #1	CCCCCC(=O)C=CC1C(O[Si](C)(C)C)CC(=O)C1CCCCCCC(=O)O[Si](C)(C)C	2797.2	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),2TMS,isomer #2	CCCCCC(=O)C=CC1C(CCCCCCC(=O)O)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C	2874.8	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),2TMS,isomer #3	CCCCC=C(C=CC1C(O[Si](C)(C)C)CC(=O)C1CCCCCCC(=O)O)O[Si](C)(C)C	3050.9	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),2TMS,isomer #4	CCCCCC(=O)C=CC1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CCCCCCC(=O)O	2901.8	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),2TMS,isomer #5	CCCCCC(=O)C=CC1C(CCCCCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O	2866.9	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),2TMS,isomer #6	CCCCC=C(C=CC1C(O)CC(=O)C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3065.2	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),2TMS,isomer #7	CCCCCC(=O)C=CC1C(O)C=C(O[Si](C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C	2861.5	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),2TMS,isomer #8	CCCCC=C(C=CC1C(CCCCCCC(=O)O)=C(O[Si](C)(C)C)CC1O)O[Si](C)(C)C	3116.8	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),2TMS,isomer #9	CCCCC=C(C=CC1C(O)C=C(O[Si](C)(C)C)C1CCCCCCC(=O)O)O[Si](C)(C)C	3121.9	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #1	CCCCCC(=O)C=CC1C(CCCCCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C	2820.2	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #1	CCCCCC(=O)C=CC1C(CCCCCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C	2851.2	Standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #1	CCCCCC(=O)C=CC1C(CCCCCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C	3086.7	Standard polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #2	CCCCC=C(C=CC1C(O[Si](C)(C)C)CC(=O)C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3013.3	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #2	CCCCC=C(C=CC1C(O[Si](C)(C)C)CC(=O)C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2968.4	Standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #2	CCCCC=C(C=CC1C(O[Si](C)(C)C)CC(=O)C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3161.0	Standard polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #3	CCCCCC(=O)C=CC1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C	2852.5	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #3	CCCCCC(=O)C=CC1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C	2863.0	Standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #3	CCCCCC(=O)C=CC1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C	3169.9	Standard polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #4	CCCCC=C(C=CC1C(CCCCCCC(=O)O)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C)O[Si](C)(C)C	3082.0	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #4	CCCCC=C(C=CC1C(CCCCCCC(=O)O)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C)O[Si](C)(C)C	2852.4	Standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #4	CCCCC=C(C=CC1C(CCCCCCC(=O)O)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C)O[Si](C)(C)C	3342.1	Standard polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #5	CCCCC=C(C=CC1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CCCCCCC(=O)O)O[Si](C)(C)C	3102.3	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #5	CCCCC=C(C=CC1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CCCCCCC(=O)O)O[Si](C)(C)C	2872.7	Standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #5	CCCCC=C(C=CC1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CCCCCCC(=O)O)O[Si](C)(C)C	3374.5	Standard polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #6	CCCCC=C(C=CC1C(CCCCCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O)O[Si](C)(C)C	3078.4	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #6	CCCCC=C(C=CC1C(CCCCCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O)O[Si](C)(C)C	2901.9	Standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #6	CCCCC=C(C=CC1C(CCCCCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O)O[Si](C)(C)C	3421.0	Standard polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #7	CCCCC=C(C=CC1C(O)C=C(O[Si](C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3068.8	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #7	CCCCC=C(C=CC1C(O)C=C(O[Si](C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2915.7	Standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TMS,isomer #7	CCCCC=C(C=CC1C(O)C=C(O[Si](C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3509.4	Standard polar	33892256
15-dehydro-prostaglandin E1(1-),4TMS,isomer #1	CCCCC=C(C=CC1C(CCCCCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C)O[Si](C)(C)C	3088.6	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),4TMS,isomer #1	CCCCC=C(C=CC1C(CCCCCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C)O[Si](C)(C)C	2916.5	Standard non polar	33892256
15-dehydro-prostaglandin E1(1-),4TMS,isomer #1	CCCCC=C(C=CC1C(CCCCCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C)O[Si](C)(C)C	3090.3	Standard polar	33892256
15-dehydro-prostaglandin E1(1-),4TMS,isomer #2	CCCCC=C(C=CC1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3109.7	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),4TMS,isomer #2	CCCCC=C(C=CC1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2892.4	Standard non polar	33892256
15-dehydro-prostaglandin E1(1-),4TMS,isomer #2	CCCCC=C(C=CC1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	3155.0	Standard polar	33892256
15-dehydro-prostaglandin E1(1-),1TBDMS,isomer #1	CCCCCC(=O)C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCCCCCC(=O)O	3127.0	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),1TBDMS,isomer #2	CCCCCC(=O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3212.6	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),1TBDMS,isomer #3	CCCCCC(=O)C=CC1C(CCCCCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)CC1O	3180.8	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),1TBDMS,isomer #4	CCCCC=C(C=CC1C(O)CC(=O)C1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3406.3	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),1TBDMS,isomer #5	CCCCCC(=O)C=CC1C(O)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCCCC(=O)O	3208.4	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),2TBDMS,isomer #1	CCCCCC(=O)C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3334.1	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),2TBDMS,isomer #2	CCCCCC(=O)C=CC1C(CCCCCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3324.5	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),2TBDMS,isomer #3	CCCCC=C(C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3555.8	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),2TBDMS,isomer #4	CCCCCC(=O)C=CC1C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCCCC(=O)O	3447.4	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),2TBDMS,isomer #5	CCCCCC(=O)C=CC1C(CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC1O	3371.8	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),2TBDMS,isomer #6	CCCCC=C(C=CC1C(O)CC(=O)C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3621.2	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),2TBDMS,isomer #7	CCCCCC(=O)C=CC1C(O)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3432.3	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),2TBDMS,isomer #8	CCCCC=C(C=CC1C(CCCCCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)CC1O)O[Si](C)(C)C(C)(C)C	3615.4	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),2TBDMS,isomer #9	CCCCC=C(C=CC1C(O)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3653.3	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #1	CCCCCC(=O)C=CC1C(CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3525.7	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #1	CCCCCC(=O)C=CC1C(CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3396.2	Standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #1	CCCCCC(=O)C=CC1C(CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C	3297.4	Standard polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #2	CCCCC=C(C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3806.5	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #2	CCCCC=C(C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3556.1	Standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #2	CCCCC=C(C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3346.3	Standard polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #3	CCCCCC(=O)C=CC1C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3657.4	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #3	CCCCCC(=O)C=CC1C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3337.1	Standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #3	CCCCCC(=O)C=CC1C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3346.2	Standard polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #4	CCCCC=C(C=CC1C(CCCCCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3781.1	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #4	CCCCC=C(C=CC1C(CCCCCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3361.2	Standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #4	CCCCC=C(C=CC1C(CCCCCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3519.6	Standard polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #5	CCCCC=C(C=CC1C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3884.5	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #5	CCCCC=C(C=CC1C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3274.5	Standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #5	CCCCC=C(C=CC1C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3553.1	Standard polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #6	CCCCC=C(C=CC1C(CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC1O)O[Si](C)(C)C(C)(C)C	3816.9	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #6	CCCCC=C(C=CC1C(CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC1O)O[Si](C)(C)C(C)(C)C	3430.6	Standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #6	CCCCC=C(C=CC1C(CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC1O)O[Si](C)(C)C(C)(C)C	3565.2	Standard polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #7	CCCCC=C(C=CC1C(O)C=C(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	3857.4	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #7	CCCCC=C(C=CC1C(O)C=C(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	3342.8	Standard non polar	33892256
15-dehydro-prostaglandin E1(1-),3TBDMS,isomer #7	CCCCC=C(C=CC1C(O)C=C(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	3657.8	Standard polar	33892256
15-dehydro-prostaglandin E1(1-),4TBDMS,isomer #1	CCCCC=C(C=CC1C(CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3984.7	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),4TBDMS,isomer #1	CCCCC=C(C=CC1C(CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3551.3	Standard non polar	33892256
15-dehydro-prostaglandin E1(1-),4TBDMS,isomer #1	CCCCC=C(C=CC1C(CCCCCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3340.3	Standard polar	33892256
15-dehydro-prostaglandin E1(1-),4TBDMS,isomer #2	CCCCC=C(C=CC1C(O[Si](C)(C)C(C)(C)C)C=C(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	4063.5	Semi standard non polar	33892256
15-dehydro-prostaglandin E1(1-),4TBDMS,isomer #2	CCCCC=C(C=CC1C(O[Si](C)(C)C(C)(C)C)C=C(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	3428.9	Standard non polar	33892256
15-dehydro-prostaglandin E1(1-),4TBDMS,isomer #2	CCCCC=C(C=CC1C(O[Si](C)(C)C(C)(C)C)C=C(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	3375.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 15-dehydro-prostaglandin E1(1-) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 15-dehydro-prostaglandin E1(1-) 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 - 15-dehydro-prostaglandin E1(1-) 10V, Positive-QTOF	splash10-00kr-0029000000-f2f450b9685be184ed1d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-dehydro-prostaglandin E1(1-) 20V, Positive-QTOF	splash10-000i-3195000000-c23605f4f8d2643eb82d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-dehydro-prostaglandin E1(1-) 40V, Positive-QTOF	splash10-000i-9210000000-5074a22ffbd739e04ae0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-dehydro-prostaglandin E1(1-) 10V, Negative-QTOF	splash10-0udi-0019000000-752588d05f0e2fdd0067	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-dehydro-prostaglandin E1(1-) 20V, Negative-QTOF	splash10-0kar-3179000000-3b28a2981bea2ee1e003	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-dehydro-prostaglandin E1(1-) 40V, Negative-QTOF	splash10-0a4i-9541000000-f6b425d6e7c9b00d2904	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-dehydro-prostaglandin E1(1-) 10V, Negative-QTOF	splash10-0f89-0019000000-e0f31367a5bbff89dc21	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-dehydro-prostaglandin E1(1-) 20V, Negative-QTOF	splash10-00m0-0096000000-a9f7a1c74265de9388d6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-dehydro-prostaglandin E1(1-) 40V, Negative-QTOF	splash10-000e-9440000000-5c468dddf050f13380e5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-dehydro-prostaglandin E1(1-) 10V, Positive-QTOF	splash10-014r-0009000000-625cac5f8b03cab5ca64	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-dehydro-prostaglandin E1(1-) 20V, Positive-QTOF	splash10-014r-6459000000-a9a8193066f0828df6af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 15-dehydro-prostaglandin E1(1-) 40V, Positive-QTOF	splash10-05mo-9300000000-ac7ad302bae51f1c2269	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

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

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 15-dehydro-prostaglandin E1(1-) (HMDB0062691)

MOL for HMDB0062691 (15-dehydro-prostaglandin E1(1-))

3D MOL for HMDB0062691 (15-dehydro-prostaglandin E1(1-))

3D SDF for HMDB0062691 (15-dehydro-prostaglandin E1(1-))

3D-SDF for HMDB0062691 (15-dehydro-prostaglandin E1(1-))

PDB for HMDB0062691 (15-dehydro-prostaglandin E1(1-))

3D PDB for HMDB0062691 (15-dehydro-prostaglandin E1(1-))

SMILES for HMDB0062691 (15-dehydro-prostaglandin E1(1-))

INCHI for HMDB0062691 (15-dehydro-prostaglandin E1(1-))

Structure for HMDB0062691 (15-dehydro-prostaglandin E1(1-))

3D Structure for HMDB0062691 (15-dehydro-prostaglandin E1(1-))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra