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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:12:53 UTC

Update Date

2021-09-26 23:01:34 UTC

HMDB ID

HMDB0250231

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cicaprost

Description

Cicaprost belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a significant number of articles have been published on Cicaprost. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cicaprost is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cicaprost 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

  Mrv1652309112109132D          

 27 28  0  0  0  0            999 V2000
   -4.4409   11.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125   10.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994   10.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863    9.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    9.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447    8.2528    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
   -2.3316    7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    6.8938    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 O   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
   -1.5470    7.9557    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  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 17 25  1  0  0  0  0
 14 25  1  0  0  0  0
 12 26  1  0  0  0  0
  8 27  1  0  0  0  0
M  END

HMDB0250231
     RDKit          3D
Cicaprost
 57 58  0  0  0  0  0  0  0  0999 V2000
   -6.2912    2.9004   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6622    2.0510    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7777    0.8831    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0567   -0.0840    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046   -1.2656    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887   -1.6941   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114   -2.0045   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760   -0.5395   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    0.4903   -1.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -0.1045   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.2592    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    0.7174    1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    1.6282    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    1.5105   -1.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    1.2923    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    0.2779    1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -0.8138    1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.4346    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536   -1.9883   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -2.0982    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1813   -1.4600   -0.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -0.0900   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    0.5840   -2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5753   -0.0620   -2.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6358    1.9407   -2.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -1.2822    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153   -0.4298    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4997    3.9698   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8096    2.6150   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956    2.8560   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176    2.6197    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7329    1.7483    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848   -2.1442    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302   -1.0340    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481   -2.5636   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567   -1.0459   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -2.3040   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152   -2.7709   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372   -0.8835   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989    1.3459   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    1.2420    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    2.6968    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    1.2242   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    0.7907    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    2.1961    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    0.7167    2.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -0.3905    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -1.5878    2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -2.4006   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353   -3.1706    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -1.7179    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366   -0.0336   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846    0.3655   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601    2.6490   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -0.8877   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -2.2901    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480   -0.9944    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 18 26  1  0
 26 27  1  0
 27 12  1  0
 27 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 22 52  1  0
 22 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
M  END

  Mrv1652309112109132D          

 27 28  0  0  0  0            999 V2000
   -4.4409   11.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125   10.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994   10.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3863    9.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    9.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447    8.2528    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
   -2.3316    7.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    6.8938    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 O   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
   -1.5470    7.9557    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  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 17 25  1  0  0  0  0
 14 25  1  0  0  0  0
 12 26  1  0  0  0  0
  8 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250231

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC#CCC(C)C(O)C#CC1C(O)CC2CC(CC12)=CCOCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O5/c1-3-4-5-6-15(2)20(23)8-7-18-19-12-16(9-10-27-14-22(25)26)11-17(19)13-21(18)24/h9,15,17-21,23-24H,3,6,10-14H2,1-2H3,(H,25,26)

> <INCHI_KEY>
ARUGKOZUKWAXDS-UHFFFAOYSA-N

> <FORMULA>
C22H30O5

> <MOLECULAR_WEIGHT>
374.477

> <EXACT_MASS>
374.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.69482678636397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diyn-1-yl)-octahydropentalen-2-ylidene]ethoxy}acetic acid

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.782449923333333

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.649197406896022

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.952537411857491

> <JCHEM_PKA_STRONGEST_BASIC>
-1.352725262288661

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
105.17009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diyn-1-yl)-hexahydro-1H-pentalen-2-ylidene]ethoxy}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250231
     RDKit          3D
Cicaprost
 57 58  0  0  0  0  0  0  0  0999 V2000
   -6.2912    2.9004   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6622    2.0510    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7777    0.8831    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0567   -0.0840    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046   -1.2656    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887   -1.6941   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114   -2.0045   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760   -0.5395   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    0.4903   -1.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -0.1045   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.2592    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    0.7174    1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    1.6282    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    1.5105   -1.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    1.2923    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    0.2779    1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -0.8138    1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.4346    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536   -1.9883   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -2.0982    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1813   -1.4600   -0.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -0.0900   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    0.5840   -2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5753   -0.0620   -2.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6358    1.9407   -2.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -1.2822    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153   -0.4298    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4997    3.9698   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8096    2.6150   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956    2.8560   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176    2.6197    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7329    1.7483    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848   -2.1442    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302   -1.0340    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481   -2.5636   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567   -1.0459   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -2.3040   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152   -2.7709   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372   -0.8835   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989    1.3459   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    1.2420    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    2.6968    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    1.2242   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    0.7907    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    2.1961    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    0.7167    2.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -0.3905    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -1.5878    2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -2.4006   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353   -3.1706    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -1.7179    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366   -0.0336   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846    0.3655   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601    2.6490   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -0.8877   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -2.2901    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480   -0.9944    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 18 26  1  0
 26 27  1  0
 27 12  1  0
 27 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 22 52  1  0
 22 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 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      -8.290  21.509   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.610  20.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.465  18.973   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.321  17.942   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.177  16.912   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.497  15.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.961  14.929   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.352  14.375   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.673  12.868   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.993  11.362   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.313   9.856   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.720   9.229   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.559   7.698   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.052   7.378   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.282   8.711   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.776   8.391   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.615   6.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.281   6.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.052   6.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.386   6.090   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.720   6.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.053   6.090   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.387   6.860   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.053   4.550   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.022   6.233   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.053   9.999   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.888  14.851   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   27                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   11   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   17   14                                                       
CONECT   26   12                                                            
CONECT   27    8                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

COMPND    HMDB0250231
HETATM    1  C1  UNL     1      -6.291   2.900  -0.563  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.662   2.051   0.623  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.778   0.883   0.702  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.057  -0.084   0.778  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.205  -1.266   0.880  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.689  -1.694  -0.498  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.911  -2.005  -1.346  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.976  -0.540  -1.173  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.905   0.490  -1.302  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.808  -0.105  -0.384  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.869   0.259   0.274  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.257   0.717   1.082  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.187   1.628   0.357  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.125   1.510  -1.018  1.00  0.00           O  
HETATM   15  C13 UNL     1       2.583   1.292   0.895  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.381   0.278   1.974  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.396  -0.814   1.905  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.085  -1.435   0.575  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.954  -1.988  -0.238  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.398  -2.098   0.015  1.00  0.00           C  
HETATM   21  O3  UNL     1       6.181  -1.460  -0.943  1.00  0.00           O  
HETATM   22  C19 UNL     1       5.885  -0.090  -0.994  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.732   0.584  -2.024  1.00  0.00           C  
HETATM   24  O4  UNL     1       7.575  -0.062  -2.712  1.00  0.00           O  
HETATM   25  O5  UNL     1       6.636   1.941  -2.275  1.00  0.00           O  
HETATM   26  C21 UNL     1       1.614  -1.282   0.398  1.00  0.00           C  
HETATM   27  C22 UNL     1       1.115  -0.430   1.512  1.00  0.00           C  
HETATM   28  H1  UNL     1      -6.500   3.970  -0.271  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.810   2.615  -1.485  1.00  0.00           H  
HETATM   30  H3  UNL     1      -5.196   2.856  -0.733  1.00  0.00           H  
HETATM   31  H4  UNL     1      -6.518   2.620   1.574  1.00  0.00           H  
HETATM   32  H5  UNL     1      -7.733   1.748   0.591  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.785  -2.144   1.266  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.330  -1.034   1.544  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.048  -2.564  -0.349  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.257  -1.046  -1.831  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.777  -2.304  -0.694  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.715  -2.771  -2.110  1.00  0.00           H  
HETATM   39  H12 UNL     1      -2.637  -0.883  -2.153  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.499   1.346  -1.559  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.082   1.242   2.005  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.999   2.697   0.623  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.235   1.224  -1.331  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.106   0.791   0.054  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.123   2.196   1.216  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.262   0.717   2.980  1.00  0.00           H  
HETATM   47  H20 UNL     1       4.419  -0.390   1.928  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.241  -1.588   2.657  1.00  0.00           H  
HETATM   49  H22 UNL     1       3.582  -2.401  -1.174  1.00  0.00           H  
HETATM   50  H23 UNL     1       5.735  -3.171   0.014  1.00  0.00           H  
HETATM   51  H24 UNL     1       5.688  -1.718   1.026  1.00  0.00           H  
HETATM   52  H25 UNL     1       4.837  -0.034  -1.389  1.00  0.00           H  
HETATM   53  H26 UNL     1       5.985   0.365  -0.008  1.00  0.00           H  
HETATM   54  H27 UNL     1       6.560   2.649  -1.567  1.00  0.00           H  
HETATM   55  H28 UNL     1       1.359  -0.888  -0.607  1.00  0.00           H  
HETATM   56  H29 UNL     1       1.154  -2.290   0.505  1.00  0.00           H  
HETATM   57  H30 UNL     1       0.648  -0.994   2.339  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4    4    4
CONECT    4    5
CONECT    5    6   33   34
CONECT    6    7    8   35
CONECT    7   36   37   38
CONECT    8    9   10   39
CONECT    9   40
CONECT   10   11   11   11
CONECT   11   12
CONECT   12   13   27   41
CONECT   13   14   15   42
CONECT   14   43
CONECT   15   16   44   45
CONECT   16   17   27   46
CONECT   17   18   47   48
CONECT   18   19   19   26
CONECT   19   20   49
CONECT   20   21   50   51
CONECT   21   22
CONECT   22   23   52   53
CONECT   23   24   24   25
CONECT   25   54
CONECT   26   27   55   56
CONECT   27   57
END

HMDB0250231
     RDKit          3D
Cicaprost
 57 58  0  0  0  0  0  0  0  0999 V2000
   -6.2912    2.9004   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6622    2.0510    0.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7777    0.8831    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0567   -0.0840    0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2046   -1.2656    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887   -1.6941   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114   -2.0045   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760   -0.5395   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    0.4903   -1.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -0.1045   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.2592    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    0.7174    1.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    1.6282    0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    1.5105   -1.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    1.2923    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    0.2779    1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -0.8138    1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.4346    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536   -1.9883   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -2.0982    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1813   -1.4600   -0.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -0.0900   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    0.5840   -2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5753   -0.0620   -2.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6358    1.9407   -2.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139   -1.2822    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153   -0.4298    1.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4997    3.9698   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8096    2.6150   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956    2.8560   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5176    2.6197    1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7329    1.7483    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848   -2.1442    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302   -1.0340    1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481   -2.5636   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567   -1.0459   -1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772   -2.3040   -0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152   -2.7709   -2.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6372   -0.8835   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989    1.3459   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    1.2420    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    2.6968    0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2345    1.2242   -1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1057    0.7907    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    2.1961    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    0.7167    2.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -0.3905    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -1.5878    2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822   -2.4006   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353   -3.1706    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -1.7179    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366   -0.0336   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846    0.3655   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5601    2.6490   -1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -0.8877   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -2.2901    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480   -0.9944    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  3  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 18 26  1  0
 26 27  1  0
 27 12  1  0
 27 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  9 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 22 52  1  0
 22 53  1  0
 25 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₅

Average Molecular Weight

374.477

Monoisotopic Molecular Weight

374.209324066

IUPAC Name

2-{2-[5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diyn-1-yl)-octahydropentalen-2-ylidene]ethoxy}acetic acid

Traditional Name

{2-[5-hydroxy-4-(3-hydroxy-4-methylnona-1,6-diyn-1-yl)-hexahydro-1H-pentalen-2-ylidene]ethoxy}acetic acid

CAS Registry Number

Not Available

SMILES

CCC#CCC(C)C(O)C#CC1C(O)CC2CC(CC12)=CCOCC(O)=O

InChI Identifier

InChI=1S/C22H30O5/c1-3-4-5-6-15(2)20(23)8-7-18-19-12-16(9-10-27-14-22(25)26)11-17(19)13-21(18)24/h9,15,17-21,23-24H,3,6,10-14H2,1-2H3,(H,25,26)

InChI Key

ARUGKOZUKWAXDS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Fatty alcohol
Fatty acyl
Cyclic alcohol
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
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)

Source

Exogenous

Exogenous (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	2.78	ALOGPS
logP	2.78	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	105.17 m³·mol⁻¹	ChemAxon
Polarizability	42.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	216.351	30932474
DeepCCS	[M+Na]+	191.916	30932474
AllCCS	[M+H]+	195.6	32859911
AllCCS	[M+H-H2O]+	193.1	32859911
AllCCS	[M+NH4]+	197.9	32859911
AllCCS	[M+Na]+	198.6	32859911
AllCCS	[M-H]-	194.7	32859911
AllCCS	[M+Na-2H]-	195.9	32859911
AllCCS	[M+HCOO]-	197.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cicaprost	CCC#CCC(C)C(O)C#CC1C(O)CC2CC(CC12)=CCOCC(O)=O	4724.1	Standard polar	33892256
Cicaprost	CCC#CCC(C)C(O)C#CC1C(O)CC2CC(CC12)=CCOCC(O)=O	2921.7	Standard non polar	33892256
Cicaprost	CCC#CCC(C)C(O)C#CC1C(O)CC2CC(CC12)=CCOCC(O)=O	3074.8	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 - Cicaprost GC-MS (Non-derivatized) - 70eV, Positive	splash10-05mk-4393000000-dc9c88006be5c2766496	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicaprost GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicaprost GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicaprost GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicaprost GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicaprost GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicaprost GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicaprost GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicaprost GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicaprost GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicaprost GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicaprost GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicaprost GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicaprost GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicaprost GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cicaprost 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 - Cicaprost 10V, Positive-QTOF	splash10-0a70-0039000000-0b6a523d7f19be97d5d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cicaprost 20V, Positive-QTOF	splash10-0h2r-2179000000-b190619e775625a138d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cicaprost 40V, Positive-QTOF	splash10-001r-9230000000-f8425fa40f0d77e77afb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cicaprost 10V, Negative-QTOF	splash10-00di-0009000000-b1e0c7425f132650cbc9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cicaprost 20V, Negative-QTOF	splash10-00di-1149000000-b62b05697b8b2f07b65e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cicaprost 40V, Negative-QTOF	splash10-05i0-9682000000-0fe1c47c0725346a97ab	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

24995671

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53394056

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 Cicaprost (HMDB0250231)

MOL for HMDB0250231 (Cicaprost)

3D MOL for HMDB0250231 (Cicaprost)

3D SDF for HMDB0250231 (Cicaprost)

3D-SDF for HMDB0250231 (Cicaprost)

PDB for HMDB0250231 (Cicaprost)

3D PDB for HMDB0250231 (Cicaprost)

SMILES for HMDB0250231 (Cicaprost)

INCHI for HMDB0250231 (Cicaprost)

Structure for HMDB0250231 (Cicaprost)

3D Structure for HMDB0250231 (Cicaprost)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra