Hmdb loader

Showing metabocard for 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid (HMDB0247164)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:10:39 UTC
Update Date2021-09-26 22:56:40 UTC
HMDB IDHMDB0247164
Secondary Accession NumbersNone
Metabolite Identification
Common Name7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
Description7-[3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl]hept-2-enoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on 7-[3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl]hept-2-enoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-[(1r,2r,3r)-3-hydroxy-2-[(3r)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247164 (7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid)


  Mrv1652309112102102D          

 27 27  0  0  0  0            999 V2000
    2.7581   -6.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166   -5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035   -4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -3.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -3.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    0.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312   -2.7785    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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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  2  0  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
  8 27  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247164 (7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid)

HMDB0247164
     RDKit          3D
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclop...
 63 63  0  0  0  0  0  0  0  0999 V2000
   -5.7820    2.7087    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3951    1.5109    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728    0.2455    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    0.5076    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   -0.6393    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -1.0750    1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -1.8259   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -0.2662   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484   -1.4082   -0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977    0.8749    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993    1.6917   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    1.8320   -1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    0.8903   -2.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    1.3761   -3.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009    1.0786   -3.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    1.7389   -2.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843    2.2303   -2.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    1.7008   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758    0.3529   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    0.1602   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559   -1.2005    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -1.2394    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298   -2.5143    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5783   -2.6295    1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930   -1.5960    2.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -0.3845    2.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6907   -1.9710    4.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5939    3.4325    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436    2.3863    2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    3.2065    0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4193    1.7151   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4405    1.3916    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5632   -0.0520    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886   -0.5531    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378    0.6879   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716    1.4476    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -0.8015    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035   -0.7089    2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -2.2004    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953   -1.4951   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -2.4394    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -2.4654   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920   -0.1294   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -1.2843    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437    1.0543    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927    2.4810    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    2.8756   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -0.1677   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    2.1031   -2.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871    1.7334   -4.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    0.1027   -3.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    2.5384   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -0.4444   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    0.2529    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    0.2141   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    0.9055    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658   -1.3243    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992   -1.9964   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783   -1.2315   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8597   -0.3302    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863   -3.4322    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306   -3.6975    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1117   -1.2937    4.6620 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
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 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  3
 24 25  1  0
 25 26  2  0
 25 27  1  0
 18 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 27 63  1  0
M  END
Download

3D SDF for HMDB0247164 (7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid)


  Mrv1652309112102102D          

 27 27  0  0  0  0            999 V2000
    2.7581   -6.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166   -5.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035   -4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -3.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -3.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -3.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    0.8406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312   -2.7785    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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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  2  0  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
  8 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247164

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(C)(C)C(O)C=CC1C(O)CC(=O)C1CCCCC=CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h9,11-13,16-17,19-20,24-25H,4-8,10,14-15H2,1-3H3,(H,26,27)

> <INCHI_KEY>
QKSCEMRWJSJFCT-UHFFFAOYSA-N

> <FORMULA>
C22H36O5

> <MOLECULAR_WEIGHT>
380.525

> <EXACT_MASS>
380.256274259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.67009389407699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl]hept-2-enoic acid

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.327988959666667

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.680473082385962

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.443188650277951

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1052328094125872

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
108.28149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl]hept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247164 (7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid)

HMDB0247164
     RDKit          3D
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclop...
 63 63  0  0  0  0  0  0  0  0999 V2000
   -5.7820    2.7087    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3951    1.5109    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5728    0.2455    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    0.5076    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669   -0.6393    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -1.0750    1.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -1.8259   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616   -0.2662   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484   -1.4082   -0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977    0.8749    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993    1.6917   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131    1.8320   -1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    0.8903   -2.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    1.3761   -3.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009    1.0786   -3.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292    1.7389   -2.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843    2.2303   -2.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393    1.7008   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758    0.3529   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    0.1602   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559   -1.2005    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884   -1.2394    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298   -2.5143    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5783   -2.6295    1.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930   -1.5960    2.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -0.3845    2.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6907   -1.9710    4.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5939    3.4325    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436    2.3863    2.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    3.2065    0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4193    1.7151   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4405    1.3916    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5632   -0.0520    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0886   -0.5531    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378    0.6879   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716    1.4476    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767   -0.8015    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035   -0.7089    2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -2.2004    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953   -1.4951   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4948   -2.4394    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -2.4654   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920   -0.1294   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977   -1.2843    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437    1.0543    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927    2.4810    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    2.8756   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -0.1677   -2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    2.1031   -2.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0871    1.7334   -4.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    0.1027   -3.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    2.5384   -0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -0.4444   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    0.2529    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    0.2141   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    0.9055    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658   -1.3243    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992   -1.9964   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783   -1.2315   -0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8597   -0.3302    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863   -3.4322    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306   -3.6975    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1117   -1.2937    4.6620 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
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  3
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 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  3
 24 25  1  0
 25 26  2  0
 25 27  1  0
 18 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 18 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 27 63  1  0
M  END
Download

PDB for HMDB0247164 (7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.149 -12.242   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.004 -11.212   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.324  -9.706   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.180  -8.675   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.500  -7.169   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.006  -7.489   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.994  -6.849   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.820  -5.663   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.676  -4.632   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.996  -3.126   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.851  -2.095   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.345  -2.415   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.425  -1.082   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.606   0.063   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.285   1.569   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.012  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.346   0.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.013   0.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.681   0.206   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.015  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.348   0.206   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.682  -0.564   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      11.348   1.746   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.281  -3.822   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.285  -5.187   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    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   27                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   12                                                            
CONECT   27    8                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END
Download

3D PDB for HMDB0247164 (7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid)

COMPND    HMDB0247164
HETATM    1  C1  UNL     1      -5.782   2.709   1.218  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.395   1.511   0.542  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.573   0.245   0.776  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.200   0.508   0.202  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.267  -0.639   0.348  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.991  -1.075   1.739  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.822  -1.826  -0.446  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.962  -0.266  -0.364  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.148  -1.408  -0.170  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.298   0.875   0.268  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.399   1.692  -0.172  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.313   1.832  -1.426  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.082   0.890  -2.529  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.996   1.376  -3.310  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.301   1.079  -3.464  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.329   1.739  -2.630  1.00  0.00           C  
HETATM   17  O3  UNL     1       3.384   2.230  -2.980  1.00  0.00           O  
HETATM   18  C15 UNL     1       1.839   1.701  -1.234  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.176   0.353  -0.653  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.642   0.160  -0.441  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.956  -1.200   0.143  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.488  -1.239   0.298  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.930  -2.514   0.859  1.00  0.00           C  
HETATM   24  C21 UNL     1       6.578  -2.630   1.987  1.00  0.00           C  
HETATM   25  C22 UNL     1       6.993  -1.596   2.900  1.00  0.00           C  
HETATM   26  O4  UNL     1       6.780  -0.385   2.738  1.00  0.00           O  
HETATM   27  O5  UNL     1       7.691  -1.971   4.065  1.00  0.00           O  
HETATM   28  H1  UNL     1      -6.594   3.432   1.424  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.344   2.386   2.178  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.001   3.207   0.617  1.00  0.00           H  
HETATM   31  H4  UNL     1      -6.419   1.715  -0.547  1.00  0.00           H  
HETATM   32  H5  UNL     1      -7.441   1.392   0.893  1.00  0.00           H  
HETATM   33  H6  UNL     1      -5.563  -0.052   1.823  1.00  0.00           H  
HETATM   34  H7  UNL     1      -6.089  -0.553   0.203  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.338   0.688  -0.896  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.772   1.448   0.599  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.977  -0.802   2.113  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.704  -0.709   2.499  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.025  -2.200   1.811  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.295  -1.495  -1.393  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.495  -2.439   0.172  1.00  0.00           H  
HETATM   42  H15 UNL     1      -2.927  -2.465  -0.676  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.192  -0.129  -1.434  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.598  -1.284   0.625  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.644   1.054   1.325  1.00  0.00           H  
HETATM   46  H19 UNL     1      -0.093   2.481   0.587  1.00  0.00           H  
HETATM   47  H20 UNL     1       0.192   2.876  -1.848  1.00  0.00           H  
HETATM   48  H21 UNL     1      -0.010  -0.168  -2.281  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.464   2.103  -2.857  1.00  0.00           H  
HETATM   50  H23 UNL     1       1.087   1.733  -4.307  1.00  0.00           H  
HETATM   51  H24 UNL     1       1.622   0.103  -3.858  1.00  0.00           H  
HETATM   52  H25 UNL     1       2.142   2.538  -0.612  1.00  0.00           H  
HETATM   53  H26 UNL     1       1.819  -0.444  -1.326  1.00  0.00           H  
HETATM   54  H27 UNL     1       1.668   0.253   0.331  1.00  0.00           H  
HETATM   55  H28 UNL     1       4.199   0.214  -1.417  1.00  0.00           H  
HETATM   56  H29 UNL     1       4.071   0.906   0.284  1.00  0.00           H  
HETATM   57  H30 UNL     1       3.466  -1.324   1.129  1.00  0.00           H  
HETATM   58  H31 UNL     1       3.699  -1.996  -0.581  1.00  0.00           H  
HETATM   59  H32 UNL     1       5.878  -1.231  -0.776  1.00  0.00           H  
HETATM   60  H33 UNL     1       5.860  -0.330   0.751  1.00  0.00           H  
HETATM   61  H34 UNL     1       5.686  -3.432   0.270  1.00  0.00           H  
HETATM   62  H35 UNL     1       6.831  -3.697   2.249  1.00  0.00           H  
HETATM   63  H36 UNL     1       8.112  -1.294   4.662  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6    7    8
CONECT    6   37   38   39
CONECT    7   40   41   42
CONECT    8    9   10   43
CONECT    9   44
CONECT   10   11   11   45
CONECT   11   12   46
CONECT   12   13   18   47
CONECT   13   14   15   48
CONECT   14   49
CONECT   15   16   50   51
CONECT   16   17   17   18
CONECT   18   19   52
CONECT   19   20   53   54
CONECT   20   21   55   56
CONECT   21   22   57   58
CONECT   22   23   59   60
CONECT   23   24   24   61
CONECT   24   25   62
CONECT   25   26   26   27
CONECT   27   63
END
Download

SMILES for HMDB0247164 (7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid)

CCCCC(C)(C)C(O)C=CC1C(O)CC(=O)C1CCCCC=CC(O)=O
Download

INCHI for HMDB0247164 (7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid)

InChI=1S/C22H36O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h9,11-13,16-17,19-20,24-25H,4-8,10,14-15H2,1-3H3,(H,26,27)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
7-[3-Hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl]hept-2-enoateGenerator
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoateGenerator
Chemical FormulaC22H36O5
Average Molecular Weight380.525
Monoisotopic Molecular Weight380.256274259
IUPAC Name7-[3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl]hept-2-enoic acid
Traditional Name7-[3-hydroxy-2-(3-hydroxy-4,4-dimethyloct-1-en-1-yl)-5-oxocyclopentyl]hept-2-enoic acid
CAS Registry NumberNot Available
SMILES
CCCCC(C)(C)C(O)C=CC1C(O)CC(=O)C1CCCCC=CC(O)=O
InChI Identifier
InChI=1S/C22H36O5/c1-4-5-14-22(2,3)20(25)13-12-17-16(18(23)15-19(17)24)10-8-6-7-9-11-21(26)27/h9,11-13,16-17,19-20,24-25H,4-8,10,14-15H2,1-3H3,(H,26,27)
InChI KeyQKSCEMRWJSJFCT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Branched fatty acid
  • Hydroxy fatty acid
  • Cyclopentanol
  • Unsaturated fatty acid
  • Cyclic alcohol
  • Cyclic ketone
  • Ketone
  • Secondary alcohol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.83ALOGPS
logP4.33ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)4.44ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity108.28 m³·mol⁻¹ChemAxon
Polarizability44.67 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+199.15830932474
DeepCCS[M-H]-196.830932474
DeepCCS[M-2H]-229.68630932474
DeepCCS[M+Na]+205.25230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acidCCCCC(C)(C)C(O)C=CC1C(O)CC(=O)C1CCCCC=CC(O)=O2674.1Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acidCCCCC(C)(C)C(O)C=CC1C(O)CC(=O)C1CCCCC=CC(O)=O2673.8Standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,1TMS,isomer #1CCCCC(C)(C)C(C=CC1C(O)CC(=O)C1CCCCC=CC(=O)O)O[Si](C)(C)C3108.8Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,1TMS,isomer #1CCCCC(C)(C)C(C=CC1C(O)CC(=O)C1CCCCC=CC(=O)O)O[Si](C)(C)C2897.0Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,1TMS,isomer #1CCCCC(C)(C)C(C=CC1C(O)CC(=O)C1CCCCC=CC(=O)O)O[Si](C)(C)C3754.9Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,1TMS,isomer #4CCCCC(C)(C)C(O)C=CC1C(CCCCC=CC(=O)O)=C(O[Si](C)(C)C)CC1O3076.0Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,1TMS,isomer #4CCCCC(C)(C)C(O)C=CC1C(CCCCC=CC(=O)O)=C(O[Si](C)(C)C)CC1O2843.4Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,1TMS,isomer #4CCCCC(C)(C)C(O)C=CC1C(CCCCC=CC(=O)O)=C(O[Si](C)(C)C)CC1O3982.9Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,1TMS,isomer #5CCCCC(C)(C)C(O)C=CC1C(O)C=C(O[Si](C)(C)C)C1CCCCC=CC(=O)O3079.0Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,1TMS,isomer #5CCCCC(C)(C)C(O)C=CC1C(O)C=C(O[Si](C)(C)C)C1CCCCC=CC(=O)O2817.6Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,1TMS,isomer #5CCCCC(C)(C)C(O)C=CC1C(O)C=C(O[Si](C)(C)C)C1CCCCC=CC(=O)O4052.7Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TMS,isomer #4CCCCC(C)(C)C(C=CC1C(O)C=C(O[Si](C)(C)C)C1CCCCC=CC(=O)O)O[Si](C)(C)C3038.7Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TMS,isomer #4CCCCC(C)(C)C(C=CC1C(O)C=C(O[Si](C)(C)C)C1CCCCC=CC(=O)O)O[Si](C)(C)C2861.2Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TMS,isomer #4CCCCC(C)(C)C(C=CC1C(O)C=C(O[Si](C)(C)C)C1CCCCC=CC(=O)O)O[Si](C)(C)C3675.5Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TMS,isomer #9CCCCC(C)(C)C(O)C=CC1C(O)C=C(O[Si](C)(C)C)C1CCCCC=CC(=O)O[Si](C)(C)C2972.9Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TMS,isomer #9CCCCC(C)(C)C(O)C=CC1C(O)C=C(O[Si](C)(C)C)C1CCCCC=CC(=O)O[Si](C)(C)C2893.4Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TMS,isomer #9CCCCC(C)(C)C(O)C=CC1C(O)C=C(O[Si](C)(C)C)C1CCCCC=CC(=O)O[Si](C)(C)C3705.8Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TMS,isomer #1CCCCC(C)(C)C(C=CC1C(O[Si](C)(C)C)CC(=O)C1CCCCC=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C2879.0Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TMS,isomer #1CCCCC(C)(C)C(C=CC1C(O[Si](C)(C)C)CC(=O)C1CCCCC=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C2979.1Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TMS,isomer #1CCCCC(C)(C)C(C=CC1C(O[Si](C)(C)C)CC(=O)C1CCCCC=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C3001.9Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TMS,isomer #2CCCCC(C)(C)C(C=CC1C(CCCCC=CC(=O)O)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C)O[Si](C)(C)C2990.2Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TMS,isomer #2CCCCC(C)(C)C(C=CC1C(CCCCC=CC(=O)O)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C)O[Si](C)(C)C2889.1Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TMS,isomer #2CCCCC(C)(C)C(C=CC1C(CCCCC=CC(=O)O)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C)O[Si](C)(C)C3275.9Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TMS,isomer #5CCCCC(C)(C)C(C=CC1C(O)C=C(O[Si](C)(C)C)C1CCCCC=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C2946.4Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TMS,isomer #5CCCCC(C)(C)C(C=CC1C(O)C=C(O[Si](C)(C)C)C1CCCCC=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C2912.5Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TMS,isomer #5CCCCC(C)(C)C(C=CC1C(O)C=C(O[Si](C)(C)C)C1CCCCC=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C3384.4Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TMS,isomer #6CCCCC(C)(C)C(O)C=CC1C(CCCCC=CC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C2908.5Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TMS,isomer #6CCCCC(C)(C)C(O)C=CC1C(CCCCC=CC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C2934.0Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TMS,isomer #6CCCCC(C)(C)C(O)C=CC1C(CCCCC=CC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C3341.6Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TMS,isomer #7CCCCC(C)(C)C(O)C=CC1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CCCCC=CC(=O)O[Si](C)(C)C2929.1Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TMS,isomer #7CCCCC(C)(C)C(O)C=CC1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CCCCC=CC(=O)O[Si](C)(C)C2909.1Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TMS,isomer #7CCCCC(C)(C)C(O)C=CC1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CCCCC=CC(=O)O[Si](C)(C)C3356.8Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,4TMS,isomer #1CCCCC(C)(C)C(C=CC1C(CCCCC=CC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C)O[Si](C)(C)C2932.0Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,4TMS,isomer #1CCCCC(C)(C)C(C=CC1C(CCCCC=CC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C)O[Si](C)(C)C2953.8Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,4TMS,isomer #1CCCCC(C)(C)C(C=CC1C(CCCCC=CC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)CC1O[Si](C)(C)C)O[Si](C)(C)C2946.6Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,4TMS,isomer #2CCCCC(C)(C)C(C=CC1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CCCCC=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C2963.2Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,4TMS,isomer #2CCCCC(C)(C)C(C=CC1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CCCCC=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C2916.9Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,4TMS,isomer #2CCCCC(C)(C)C(C=CC1C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1CCCCC=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C3014.2Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,1TBDMS,isomer #1CCCCC(C)(C)C(C=CC1C(O)CC(=O)C1CCCCC=CC(=O)O)O[Si](C)(C)C(C)(C)C3371.3Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,1TBDMS,isomer #1CCCCC(C)(C)C(C=CC1C(O)CC(=O)C1CCCCC=CC(=O)O)O[Si](C)(C)C(C)(C)C3150.4Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,1TBDMS,isomer #1CCCCC(C)(C)C(C=CC1C(O)CC(=O)C1CCCCC=CC(=O)O)O[Si](C)(C)C(C)(C)C3794.4Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,1TBDMS,isomer #2CCCCC(C)(C)C(O)C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCCCC=CC(=O)O3268.1Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,1TBDMS,isomer #2CCCCC(C)(C)C(O)C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCCCC=CC(=O)O3164.4Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,1TBDMS,isomer #2CCCCC(C)(C)C(O)C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCCCC=CC(=O)O3773.2Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,1TBDMS,isomer #3CCCCC(C)(C)C(O)C=CC1C(O)CC(=O)C1CCCCC=CC(=O)O[Si](C)(C)C(C)(C)C3291.2Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,1TBDMS,isomer #3CCCCC(C)(C)C(O)C=CC1C(O)CC(=O)C1CCCCC=CC(=O)O[Si](C)(C)C(C)(C)C3215.8Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,1TBDMS,isomer #3CCCCC(C)(C)C(O)C=CC1C(O)CC(=O)C1CCCCC=CC(=O)O[Si](C)(C)C(C)(C)C3804.1Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TBDMS,isomer #1CCCCC(C)(C)C(C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCCCC=CC(=O)O)O[Si](C)(C)C(C)(C)C3476.3Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TBDMS,isomer #1CCCCC(C)(C)C(C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCCCC=CC(=O)O)O[Si](C)(C)C(C)(C)C3348.2Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TBDMS,isomer #1CCCCC(C)(C)C(C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCCCC=CC(=O)O)O[Si](C)(C)C(C)(C)C3472.8Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TBDMS,isomer #4CCCCC(C)(C)C(C=CC1C(O)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCC=CC(=O)O)O[Si](C)(C)C(C)(C)C3562.0Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TBDMS,isomer #4CCCCC(C)(C)C(C=CC1C(O)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCC=CC(=O)O)O[Si](C)(C)C(C)(C)C3210.3Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TBDMS,isomer #4CCCCC(C)(C)C(C=CC1C(O)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCC=CC(=O)O)O[Si](C)(C)C(C)(C)C3757.9Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TBDMS,isomer #5CCCCC(C)(C)C(O)C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCCCC=CC(=O)O[Si](C)(C)C(C)(C)C3410.8Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TBDMS,isomer #5CCCCC(C)(C)C(O)C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCCCC=CC(=O)O[Si](C)(C)C(C)(C)C3409.3Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TBDMS,isomer #5CCCCC(C)(C)C(O)C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1CCCCC=CC(=O)O[Si](C)(C)C(C)(C)C3524.7Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TBDMS,isomer #6CCCCC(C)(C)C(O)C=CC1C(CCCCC=CC(=O)O)=C(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C3487.0Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TBDMS,isomer #6CCCCC(C)(C)C(O)C=CC1C(CCCCC=CC(=O)O)=C(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C3261.4Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TBDMS,isomer #6CCCCC(C)(C)C(O)C=CC1C(CCCCC=CC(=O)O)=C(O[Si](C)(C)C(C)(C)C)CC1O[Si](C)(C)C(C)(C)C3730.5Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TBDMS,isomer #8CCCCC(C)(C)C(O)C=CC1C(CCCCC=CC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC1O3459.7Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TBDMS,isomer #8CCCCC(C)(C)C(O)C=CC1C(CCCCC=CC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC1O3304.5Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,2TBDMS,isomer #8CCCCC(C)(C)C(O)C=CC1C(CCCCC=CC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)CC1O3712.2Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TBDMS,isomer #4CCCCC(C)(C)C(C=CC1C(CCCCC=CC(=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)C3686.3Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TBDMS,isomer #4CCCCC(C)(C)C(C=CC1C(CCCCC=CC(=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)C3473.2Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TBDMS,isomer #4CCCCC(C)(C)C(C=CC1C(CCCCC=CC(=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)C3429.2Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TBDMS,isomer #6CCCCC(C)(C)C(O)C=CC1C(CCCCC=CC(=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)C3616.3Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TBDMS,isomer #6CCCCC(C)(C)C(O)C=CC1C(CCCCC=CC(=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)C3454.7Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TBDMS,isomer #6CCCCC(C)(C)C(O)C=CC1C(CCCCC=CC(=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)C3493.4Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TBDMS,isomer #7CCCCC(C)(C)C(O)C=CC1C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCC=CC(=O)O[Si](C)(C)C(C)(C)C3649.7Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TBDMS,isomer #7CCCCC(C)(C)C(O)C=CC1C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCC=CC(=O)O[Si](C)(C)C(C)(C)C3376.1Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,3TBDMS,isomer #7CCCCC(C)(C)C(O)C=CC1C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCC=CC(=O)O[Si](C)(C)C(C)(C)C3515.3Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,4TBDMS,isomer #1CCCCC(C)(C)C(C=CC1C(CCCCC=CC(=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)C3820.9Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,4TBDMS,isomer #1CCCCC(C)(C)C(C=CC1C(CCCCC=CC(=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)C3619.2Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,4TBDMS,isomer #1CCCCC(C)(C)C(C=CC1C(CCCCC=CC(=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)C3208.0Standard polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,4TBDMS,isomer #2CCCCC(C)(C)C(C=CC1C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCC=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3858.1Semi standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,4TBDMS,isomer #2CCCCC(C)(C)C(C=CC1C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCC=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3526.4Standard non polar33892256
7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid,4TBDMS,isomer #2CCCCC(C)(C)C(C=CC1C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1CCCCC=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3252.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bt9-9548000000-de1acd7cfcee09ef37722021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TMS_3_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TBDMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TBDMS_2_9) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TBDMS_3_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TBDMS_3_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TBDMS_3_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid GC-MS (TBDMS_3_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid 10V, Positive-QTOFsplash10-0002-0009000000-cd4c26ad4068fd442de12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid 20V, Positive-QTOFsplash10-0002-9458000000-612c1f2f3cde212579a32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid 40V, Positive-QTOFsplash10-0005-9400000000-c505e7aa92d6c186bc4f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid 10V, Negative-QTOFsplash10-03di-0009000000-93421327a44b8a222feb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid 20V, Negative-QTOFsplash10-0903-0139000000-3f017cf8749a8de514bb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-[(1R,2R,3R)-3-Hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid 40V, Negative-QTOFsplash10-0r0r-6954000000-e0af173c47ba9d1402682021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]