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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:08:15 UTC

Update Date

2021-09-26 22:59:07 UTC

HMDB ID

HMDB0248693

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ataprost

Description

5-[4-(3-cyclopentyl-3-hydroxyprop-1-en-1-yl)-5-hydroxy-octahydropentalen-2-ylidene]pentanoic acid 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 significant number of articles have been published on 5-[4-(3-cyclopentyl-3-hydroxyprop-1-en-1-yl)-5-hydroxy-octahydropentalen-2-ylidene]pentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ataprost is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ataprost 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

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

HMDB0248693
     RDKit          3D
Ataprost
 57 59  0  0  0  0  0  0  0  0999 V2000
    7.2179   -1.3231    0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0928   -0.3989    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9651   -0.7015    2.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    1.0176    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    1.3457   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    1.1038    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    1.4113    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    0.5205    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -0.8911    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -1.5862   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -2.7533    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -2.5527   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754   -3.1041    0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924   -1.0358   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -0.4684    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612    0.2457    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    0.5999   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -0.5632   -0.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335    1.4785    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3805    1.8393   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7297    1.2777   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3428    0.0924    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2316    0.6634    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698   -0.5594   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    0.7516   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    0.0166    2.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8860    1.1981   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    1.7137    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    2.3990   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741    0.6833   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    0.0584    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    1.7615    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855    2.4334   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794   -1.0900    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -1.3388    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -1.9381   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881   -2.7339    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -3.7130   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403   -2.9790   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -3.8446    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018   -0.7791   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -0.6760    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    0.6151    1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    1.1545   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058   -1.3690   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184    2.4033    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430    1.3728   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903    2.9410   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3488    0.9923   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2993    1.9754    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990   -0.2595    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9919   -0.6928   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250   -0.1267    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7362    1.3146    2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -0.5261   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    1.0873    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    1.5364   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 25  8  1  0
 24 10  1  0
 23 19  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
M  END


  Mrv1652309112104082D          

 25 27  0  0  0  0            999 V2000
   -4.9488    8.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968    9.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7293    7.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363    7.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1162    7.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    6.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    6.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8462    5.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5999    4.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136    4.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2942    4.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872    4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569    3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1546    3.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143    5.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316    7.7008    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
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  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
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 12 23  1  0  0  0  0
 10 24  1  0  0  0  0
  6 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248693

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C=CC1C(O)CC2CC(CC12)=CCCCC(O)=O)C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/c22-19(15-6-2-3-7-15)10-9-17-18-12-14(5-1-4-8-21(24)25)11-16(18)13-20(17)23/h5,9-10,15-20,22-23H,1-4,6-8,11-13H2,(H,24,25)

> <INCHI_KEY>
DKLGLHQHLFISGJ-UHFFFAOYSA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.483

> <EXACT_MASS>
348.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.58705019455314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-(3-cyclopentyl-3-hydroxyprop-1-en-1-yl)-5-hydroxy-octahydropentalen-2-ylidene]pentanoic acid

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.071377279333333

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.484450013329518

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.664815915873582

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8270186630196549

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
99.41759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[4-(3-cyclopentyl-3-hydroxyprop-1-en-1-yl)-5-hydroxy-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248693
     RDKit          3D
Ataprost
 57 59  0  0  0  0  0  0  0  0999 V2000
    7.2179   -1.3231    0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0928   -0.3989    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9651   -0.7015    2.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    1.0176    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    1.3457   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    1.1038    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    1.4113    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    0.5205    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -0.8911    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -1.5862   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -2.7533    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -2.5527   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754   -3.1041    0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924   -1.0358   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -0.4684    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612    0.2457    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    0.5999   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -0.5632   -0.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335    1.4785    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3805    1.8393   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7297    1.2777   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3428    0.0924    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2316    0.6634    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698   -0.5594   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    0.7516   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    0.0166    2.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8860    1.1981   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    1.7137    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    2.3990   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741    0.6833   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    0.0584    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    1.7615    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855    2.4334   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794   -1.0900    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -1.3388    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -1.9381   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881   -2.7339    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -3.7130   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403   -2.9790   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -3.8446    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018   -0.7791   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -0.6760    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    0.6151    1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    1.1545   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058   -1.3690   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184    2.4033    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430    1.3728   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903    2.9410   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3488    0.9923   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2993    1.9754    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990   -0.2595    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9919   -0.6928   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250   -0.1267    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7362    1.3146    2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -0.5261   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    1.0873    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    1.5364   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 25  8  1  0
 24 10  1  0
 23 19  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
M  END

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      -9.238  15.943   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.207  17.087   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.800  16.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.961  14.929   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.468  14.609   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.817  13.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.137  12.393   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.993  11.362   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.313   9.856   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.720   9.229   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.559   7.698   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.052   7.378   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.282   8.711   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.776   8.391   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.615   6.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.281   6.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.052   6.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.386   6.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.720   6.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.053   6.090   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.387   6.860   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.053   4.550   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.022   6.233   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.053   9.999   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.352  14.375   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12    9   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15   12                                                       
CONECT   24   10                                                            
CONECT   25    6                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0248693
HETATM    1  O1  UNL     1       7.218  -1.323   0.079  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.093  -0.399   0.912  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.965  -0.702   2.254  1.00  0.00           O  
HETATM    4  C2  UNL     1       7.079   1.018   0.483  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.737   1.346  -0.161  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.646   1.104   0.862  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.311   1.411   0.283  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.338   0.520   0.160  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.397  -0.891   0.561  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.560  -1.586  -0.514  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.796  -2.753   0.021  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.624  -2.553  -0.472  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.475  -3.104   0.470  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.792  -1.036  -0.568  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.273  -0.468   0.706  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.361   0.246   0.858  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.290   0.600  -0.237  1.00  0.00           C  
HETATM   18  O4  UNL     1      -3.758  -0.563  -0.833  1.00  0.00           O  
HETATM   19  C15 UNL     1      -4.433   1.479   0.274  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.381   1.839  -0.845  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.730   1.278  -0.446  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.343   0.092   0.414  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.232   0.663   1.253  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.570  -0.559  -0.984  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.979   0.752  -0.402  1.00  0.00           C  
HETATM   26  H1  UNL     1       7.031   0.017   2.982  1.00  0.00           H  
HETATM   27  H2  UNL     1       7.886   1.198  -0.281  1.00  0.00           H  
HETATM   28  H3  UNL     1       7.265   1.714   1.325  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.741   2.399  -0.504  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.574   0.683  -1.030  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.698   0.058   1.199  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.854   1.761   1.749  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.086   2.433  -0.076  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.879  -1.090   1.528  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.401  -1.339   0.573  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.240  -1.938  -1.321  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.788  -2.734   1.122  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.176  -3.713  -0.395  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.740  -2.979  -1.472  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.976  -3.845   0.030  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.502  -0.779  -1.368  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.648  -0.676   1.588  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.618   0.615   1.858  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.703   1.154  -1.018  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.606  -1.369  -0.291  1.00  0.00           H  
HETATM   46  H21 UNL     1      -4.018   2.403   0.743  1.00  0.00           H  
HETATM   47  H22 UNL     1      -5.043   1.373  -1.773  1.00  0.00           H  
HETATM   48  H23 UNL     1      -5.490   2.941  -0.946  1.00  0.00           H  
HETATM   49  H24 UNL     1      -7.349   0.992  -1.320  1.00  0.00           H  
HETATM   50  H25 UNL     1      -7.299   1.975   0.205  1.00  0.00           H  
HETATM   51  H26 UNL     1      -7.199  -0.260   1.033  1.00  0.00           H  
HETATM   52  H27 UNL     1      -5.992  -0.693  -0.286  1.00  0.00           H  
HETATM   53  H28 UNL     1      -4.625  -0.127   1.743  1.00  0.00           H  
HETATM   54  H29 UNL     1      -5.736   1.315   2.021  1.00  0.00           H  
HETATM   55  H30 UNL     1       0.629  -0.526  -2.105  1.00  0.00           H  
HETATM   56  H31 UNL     1       0.293   1.087   0.407  1.00  0.00           H  
HETATM   57  H32 UNL     1       1.007   1.536  -1.197  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8    8   33
CONECT    8    9   25
CONECT    9   10   34   35
CONECT   10   11   24   36
CONECT   11   12   37   38
CONECT   12   13   14   39
CONECT   13   40
CONECT   14   15   24   41
CONECT   15   16   16   42
CONECT   16   17   43
CONECT   17   18   19   44
CONECT   18   45
CONECT   19   20   23   46
CONECT   20   21   47   48
CONECT   21   22   49   50
CONECT   22   23   51   52
CONECT   23   53   54
CONECT   24   25   55
CONECT   25   56   57
END

HMDB0248693
     RDKit          3D
Ataprost
 57 59  0  0  0  0  0  0  0  0999 V2000
    7.2179   -1.3231    0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0928   -0.3989    0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9651   -0.7015    2.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    1.0176    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    1.3457   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    1.1038    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    1.4113    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    0.5205    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -0.8911    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -1.5862   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959   -2.7533    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -2.5527   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754   -3.1041    0.4701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924   -1.0358   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -0.4684    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3612    0.2457    0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    0.5999   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581   -0.5632   -0.8329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335    1.4785    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3805    1.8393   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7297    1.2777   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3428    0.0924    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2316    0.6634    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5698   -0.5594   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    0.7516   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    0.0166    2.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8860    1.1981   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    1.7137    1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415    2.3990   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741    0.6833   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    0.0584    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    1.7615    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855    2.4334   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794   -1.0900    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005   -1.3388    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -1.9381   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881   -2.7339    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -3.7130   -0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403   -2.9790   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -3.8446    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018   -0.7791   -1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483   -0.6760    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176    0.6151    1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    1.1545   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058   -1.3690   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184    2.4033    0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430    1.3728   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4903    2.9410   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3488    0.9923   -1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2993    1.9754    0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1990   -0.2595    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9919   -0.6928   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250   -0.1267    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7362    1.3146    2.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292   -0.5261   -2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933    1.0873    0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066    1.5364   -1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 14 24  1  0
 24 25  1  0
 25  8  1  0
 24 10  1  0
 23 19  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-[4-(3-Cyclopentyl-3-hydroxyprop-1-en-1-yl)-5-hydroxy-octahydropentalen-2-ylidene]pentanoate	Generator
15-Cyclopentyl-omega-pentanor-5(e)-carbacyclin	MeSH
Ataprost, 3as-(3aalpha,4alpha(1E,3R*),5beta,6aalpha)-isomer	MeSH

Chemical Formula

C₂₁H₃₂O₄

Average Molecular Weight

348.483

Monoisotopic Molecular Weight

348.23005951

IUPAC Name

5-[4-(3-cyclopentyl-3-hydroxyprop-1-en-1-yl)-5-hydroxy-octahydropentalen-2-ylidene]pentanoic acid

Traditional Name

5-[4-(3-cyclopentyl-3-hydroxyprop-1-en-1-yl)-5-hydroxy-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

CAS Registry Number

Not Available

SMILES

OC(C=CC1C(O)CC2CC(CC12)=CCCCC(O)=O)C1CCCC1

InChI Identifier

InChI=1S/C21H32O4/c22-19(15-6-2-3-7-15)10-9-17-18-12-14(5-1-4-8-21(24)25)11-16(18)13-20(17)23/h5,9-10,15-20,22-23H,1-4,6-8,11-13H2,(H,24,25)

InChI Key

DKLGLHQHLFISGJ-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
Monoterpenoid
Bicyclic monoterpenoid
Medium-chain hydroxy acid
Medium-chain fatty acid
Hydroxy fatty acid
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.67	ALOGPS
logP	3.07	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.42 m³·mol⁻¹	ChemAxon
Polarizability	40.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	213.478	30932474
DeepCCS	[M+Na]+	188.705	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ataprost	OC(C=CC1C(O)CC2CC(CC12)=CCCCC(O)=O)C1CCCC1	4071.1	Standard polar	33892256
Ataprost	OC(C=CC1C(O)CC2CC(CC12)=CCCCC(O)=O)C1CCCC1	2624.1	Standard non polar	33892256
Ataprost	OC(C=CC1C(O)CC2CC(CC12)=CCCCC(O)=O)C1CCCC1	2918.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ataprost GC-MS (Non-derivatized) - 70eV, Positive	splash10-00o0-4963000000-6e5dd093e8eb31dc9b40	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ataprost GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ataprost GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ataprost GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ataprost GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ataprost GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ataprost GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ataprost GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ataprost GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ataprost GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ataprost GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ataprost GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ataprost GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ataprost GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ataprost GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ataprost GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	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 - Ataprost 10V, Positive-QTOF	splash10-03e9-0039000000-e21e413ee14365d96c17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ataprost 20V, Positive-QTOF	splash10-03fr-1196000000-12022a71715a5354a380	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ataprost 40V, Positive-QTOF	splash10-067l-9230000000-29d5c90363bca6ee9fd9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ataprost 10V, Negative-QTOF	splash10-0002-0049000000-f7700ff4a93052e6b3f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ataprost 20V, Negative-QTOF	splash10-0002-0039000000-e05b6946d58d7c20f89a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ataprost 40V, Negative-QTOF	splash10-0002-1069000000-1a9cc2f1432359b3c3f9	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73998974

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

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 ]

Showing metabocard for Ataprost (HMDB0248693)

MOL for HMDB0248693 (Ataprost)

3D MOL for HMDB0248693 (Ataprost)

3D SDF for HMDB0248693 (Ataprost)

3D-SDF for HMDB0248693 (Ataprost)

PDB for HMDB0248693 (Ataprost)

3D PDB for HMDB0248693 (Ataprost)

SMILES for HMDB0248693 (Ataprost)

INCHI for HMDB0248693 (Ataprost)

Structure for HMDB0248693 (Ataprost)

3D Structure for HMDB0248693 (Ataprost)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra