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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:20:59 UTC

Update Date

2022-11-23 22:29:17 UTC

HMDB ID

HMDB0249645

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl carboprost

Description

35700-21-1 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 very few articles have been published on 35700-21-1. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl carboprost is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl carboprost 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


  Mrv1652309112108212D          

 27 27  0  0  0  0            999 V2000
   -4.1142    5.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    5.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165    4.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    4.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    4.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    5.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635    4.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    4.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    4.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    6.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    5.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  0  0  0  0
 11 26  1  0  0  0  0
  6 27  1  0  0  0  0
M  END

HMDB0249645
     RDKit          3D
Carboprost methyl
 65 65  0  0  0  0  0  0  0  0999 V2000
   -7.8378   -0.8215    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2586    0.5648    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0067    0.8077    1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146   -0.1412    1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825   -0.2542    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369    0.9381   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320    2.1963   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    0.5826   -1.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    1.2364    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    0.6443    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.4546   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -1.5698    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -2.4154    0.8219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -2.2823   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -1.4490   -1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -1.8943   -2.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -0.0905   -1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    0.5066   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    0.8652   -1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075    0.3833   -1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858   -0.6158   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997   -0.0890    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    0.3192   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688    0.8292    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5626    0.8628    1.8355 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9897    1.2778    0.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556    1.7506    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7712   -0.9246    2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9124   -0.8646    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299   -1.6147    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0227    1.2860    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1712    0.7211   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3487    0.6390    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7683    1.8832    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994    0.0984    2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2374   -1.1770    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851   -1.0608    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512   -0.6924   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930    2.7451   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    2.9057    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489    1.9719   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    0.9431   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    2.0514    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    1.0014    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.9361   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -1.1809    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338   -2.7607    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   -2.5060   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -3.2679   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -1.4035   -2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -1.1979   -3.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628    0.5720   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -0.0834    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    1.4841   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    1.6063   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    0.7234   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -1.0147    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379   -1.4478   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349   -0.9334    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149    0.7305    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    1.0831   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426   -0.5362   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7045    1.4692    2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0297    2.8687    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9717    1.3913    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 17 11  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
  5 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 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
 23 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
M  END


  Mrv1652309112108212D          

 27 27  0  0  0  0            999 V2000
   -4.1142    5.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    5.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165    4.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    4.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    4.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504    5.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635    4.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6482    4.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830    4.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    6.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    5.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  0  0  0  0
 11 26  1  0  0  0  0
  6 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249645

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(C)(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H38O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h6,8,13,15,17-20,23-24,26H,4-5,7,9-12,14,16H2,1-3H3

> <INCHI_KEY>
QQCOAAFKJZXJFP-UHFFFAOYSA-N

> <FORMULA>
C22H38O5

> <MOLECULAR_WEIGHT>
382.541

> <EXACT_MASS>
382.271924324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.13866367391302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-en-1-yl)cyclopentyl]hept-5-enoate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.0375251416666664

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.223563807308789

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.513956756142687

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2709043872599013

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
109.878

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-en-1-yl)cyclopentyl]hept-5-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249645
     RDKit          3D
Carboprost methyl
 65 65  0  0  0  0  0  0  0  0999 V2000
   -7.8378   -0.8215    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2586    0.5648    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0067    0.8077    1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146   -0.1412    1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825   -0.2542    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369    0.9381   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320    2.1963   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    0.5826   -1.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    1.2364    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    0.6443    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.4546   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -1.5698    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -2.4154    0.8219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -2.2823   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -1.4490   -1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -1.8943   -2.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -0.0905   -1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    0.5066   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    0.8652   -1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075    0.3833   -1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858   -0.6158   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997   -0.0890    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    0.3192   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688    0.8292    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5626    0.8628    1.8355 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9897    1.2778    0.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556    1.7506    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7712   -0.9246    2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9124   -0.8646    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3299   -1.6147    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0227    1.2860    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1712    0.7211   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3487    0.6390    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7683    1.8832    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994    0.0984    2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2374   -1.1770    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851   -1.0608    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512   -0.6924   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930    2.7451   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    2.9057    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489    1.9719   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    0.9431   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    2.0514    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    1.0014    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.9361   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -1.1809    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338   -2.7607    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   -2.5060   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -3.2679   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -1.4035   -2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -1.1979   -3.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628    0.5720   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -0.0834    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    1.4841   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    1.6063   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    0.7234   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -1.0147    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379   -1.4478   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349   -0.9334    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149    0.7305    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    1.0831   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426   -0.5362   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7045    1.4692    2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0297    2.8687    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9717    1.3913    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 17 11  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
  5 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 19 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
 23 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  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      -7.680   9.675   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.215  10.150   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.071   9.120   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.606   9.596   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.462   8.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.997   9.041   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.521   7.577   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.468   9.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.612   8.487   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.077   8.963   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.552  10.427   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.092  10.427   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.568   8.963   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.322   8.057   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.322   6.517   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.656   5.747   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.656   4.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.990   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.323   4.207   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.657   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.991   4.207   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.991   5.747   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.325   3.437   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.658   4.207   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.033   8.487   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.647  11.673   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.473  10.506   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   27                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   13                                                            
CONECT   26   11                                                            
CONECT   27    6                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0249645
HETATM    1  C1  UNL     1      -7.838  -0.822   1.233  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.259   0.565   0.916  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.007   0.808   1.725  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.915  -0.141   1.489  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.283  -0.254   0.168  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.537   0.938  -0.357  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.332   2.196  -0.531  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.132   0.583  -1.675  1.00  0.00           O  
HETATM    9  C8  UNL     1      -2.326   1.236   0.468  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.173   0.644   0.402  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.754  -0.455  -0.480  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.121  -1.570   0.357  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.151  -2.415   0.822  1.00  0.00           O  
HETATM   14  C12 UNL     1       0.779  -2.282  -0.602  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.866  -1.449  -1.857  1.00  0.00           C  
HETATM   16  O3  UNL     1      -0.083  -1.894  -2.779  1.00  0.00           O  
HETATM   17  C14 UNL     1       0.406  -0.090  -1.371  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.556   0.507  -0.579  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.694   0.865  -1.444  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.908   0.383  -1.352  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.386  -0.616  -0.366  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.500  -0.089   0.494  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.707   0.319  -0.322  1.00  0.00           C  
HETATM   24  C21 UNL     1       7.769   0.829   0.585  1.00  0.00           C  
HETATM   25  O4  UNL     1       7.563   0.863   1.835  1.00  0.00           O  
HETATM   26  O5  UNL     1       8.990   1.278   0.144  1.00  0.00           O  
HETATM   27  C22 UNL     1       9.956   1.751   1.063  1.00  0.00           C  
HETATM   28  H1  UNL     1      -7.771  -0.925   2.334  1.00  0.00           H  
HETATM   29  H2  UNL     1      -8.912  -0.865   0.966  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.330  -1.615   0.673  1.00  0.00           H  
HETATM   31  H4  UNL     1      -8.023   1.286   1.291  1.00  0.00           H  
HETATM   32  H5  UNL     1      -7.171   0.721  -0.156  1.00  0.00           H  
HETATM   33  H6  UNL     1      -6.349   0.639   2.801  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.768   1.883   1.712  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.099   0.098   2.247  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.237  -1.177   1.829  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.485  -1.061   0.267  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.951  -0.692  -0.619  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.893   2.745  -1.421  1.00  0.00           H  
HETATM   40  H13 UNL     1      -4.201   2.906   0.317  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.349   1.972  -0.817  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.737   0.943  -2.347  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.456   2.051   1.205  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.382   1.001   1.099  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.520  -0.936  -1.072  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.379  -1.181   1.255  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.634  -2.761   0.031  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.779  -2.506  -0.187  1.00  0.00           H  
HETATM   49  H22 UNL     1       0.334  -3.268  -0.899  1.00  0.00           H  
HETATM   50  H23 UNL     1       1.885  -1.403  -2.278  1.00  0.00           H  
HETATM   51  H24 UNL     1      -0.285  -1.198  -3.454  1.00  0.00           H  
HETATM   52  H25 UNL     1       0.063   0.572  -2.167  1.00  0.00           H  
HETATM   53  H26 UNL     1       1.810  -0.083   0.301  1.00  0.00           H  
HETATM   54  H27 UNL     1       1.152   1.484  -0.179  1.00  0.00           H  
HETATM   55  H28 UNL     1       2.504   1.606  -2.240  1.00  0.00           H  
HETATM   56  H29 UNL     1       4.690   0.723  -2.057  1.00  0.00           H  
HETATM   57  H30 UNL     1       3.601  -1.015   0.298  1.00  0.00           H  
HETATM   58  H31 UNL     1       4.838  -1.448  -0.985  1.00  0.00           H  
HETATM   59  H32 UNL     1       5.835  -0.933   1.141  1.00  0.00           H  
HETATM   60  H33 UNL     1       5.215   0.730   1.153  1.00  0.00           H  
HETATM   61  H34 UNL     1       6.452   1.083  -1.095  1.00  0.00           H  
HETATM   62  H35 UNL     1       7.143  -0.536  -0.881  1.00  0.00           H  
HETATM   63  H36 UNL     1       9.704   1.469   2.109  1.00  0.00           H  
HETATM   64  H37 UNL     1      10.030   2.869   1.058  1.00  0.00           H  
HETATM   65  H38 UNL     1      10.972   1.391   0.780  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   37   38
CONECT    6    7    8    9
CONECT    7   39   40   41
CONECT    8   42
CONECT    9   10   10   43
CONECT   10   11   44
CONECT   11   12   17   45
CONECT   12   13   14   46
CONECT   13   47
CONECT   14   15   48   49
CONECT   15   16   17   50
CONECT   16   51
CONECT   17   18   52
CONECT   18   19   53   54
CONECT   19   20   20   55
CONECT   20   21   56
CONECT   21   22   57   58
CONECT   22   23   59   60
CONECT   23   24   61   62
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   63   64   65
END

HMDB0249645
     RDKit          3D
Carboprost methyl
 65 65  0  0  0  0  0  0  0  0999 V2000
   -7.8378   -0.8215    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2586    0.5648    0.9163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0067    0.8077    1.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9146   -0.1412    1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2825   -0.2542    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369    0.9381   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320    2.1963   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    0.5826   -1.6749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    1.2364    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    0.6443    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.4546   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -1.5698    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1512   -2.4154    0.8219 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793   -2.2823   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -1.4490   -1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5562    0.5066   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    0.8652   -1.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3858   -0.6158   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997   -0.0890    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    0.3192   -0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9897    1.2778    0.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556    1.7506    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9124   -0.8646    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0227    1.2860    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1712    0.7211   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3487    0.6390    2.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7683    1.8832    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994    0.0984    2.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2374   -1.1770    1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4851   -1.0608    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512   -0.6924   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930    2.7451   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    2.9057    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3489    1.9719   -0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    0.9431   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    2.0514    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824    1.0014    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.9361   -1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -1.1809    1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338   -2.7607    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   -2.5060   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -3.2679   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -1.4035   -2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847   -1.1979   -3.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0628    0.5720   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -0.0834    0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    1.4841   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    1.6063   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    0.7234   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -1.0147    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379   -1.4478   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8349   -0.9334    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2149    0.7305    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    1.0831   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1426   -0.5362   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0297    2.8687    1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9717    1.3913    0.7803 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
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  1 30  1  0
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 27 64  1  0
 27 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₈O₅

Average Molecular Weight

382.541

Monoisotopic Molecular Weight

382.271924324

IUPAC Name

methyl 7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-en-1-yl)cyclopentyl]hept-5-enoate

Traditional Name

methyl 7-[3,5-dihydroxy-2-(3-hydroxy-3-methyloct-1-en-1-yl)cyclopentyl]hept-5-enoate

CAS Registry Number

Not Available

SMILES

CCCCCC(C)(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)OC

InChI Identifier

InChI=1S/C22H38O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h6,8,13,15,17-20,23-24,26H,4-5,7,9-12,14,16H2,1-3H3

InChI Key

QQCOAAFKJZXJFP-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
Fatty acid ester
Fatty acid methyl ester
Cyclopentanol
Cyclic alcohol
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 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	3.69	ALOGPS
logP	3.04	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.51	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	109.88 m³·mol⁻¹	ChemAxon
Polarizability	45.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	204.492	30932474
DeepCCS	[M-H]-	202.134	30932474
DeepCCS	[M-2H]-	235.021	30932474
DeepCCS	[M+Na]+	210.586	30932474
AllCCS	[M+H]+	202.4	32859911
AllCCS	[M+H-H2O]+	200.0	32859911
AllCCS	[M+NH4]+	204.7	32859911
AllCCS	[M+Na]+	205.3	32859911
AllCCS	[M-H]-	198.1	32859911
AllCCS	[M+Na-2H]-	200.1	32859911
AllCCS	[M+HCOO]-	202.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Carboprost methyl	CCCCCC(C)(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)OC	3429.5	Standard polar	33892256
Carboprost methyl	CCCCCC(C)(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)OC	2038.3	Standard non polar	33892256
Carboprost methyl	CCCCCC(C)(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)OC	2832.0	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 - Methyl carboprost GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-5679000000-c1a79d5eebfb5890d199	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl carboprost GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl carboprost GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl carboprost GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl carboprost GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl carboprost GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl carboprost GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl carboprost GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl carboprost GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl carboprost GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl carboprost GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl carboprost GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl carboprost GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl carboprost GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl carboprost GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl carboprost 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 - Methyl carboprost 10V, Positive-QTOF	splash10-00ls-0029000000-2e9ab64a95cdff79aabe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl carboprost 20V, Positive-QTOF	splash10-0aea-9565000000-d54f19544e9d1eadaaa2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl carboprost 40V, Positive-QTOF	splash10-0api-9610000000-062756723a41f2c4dd94	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl carboprost 10V, Negative-QTOF	splash10-001i-0009000000-3a44f669d12e9253e803	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl carboprost 20V, Negative-QTOF	splash10-001i-0029000000-3d8b88d35e0e1cf84130	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl carboprost 40V, Negative-QTOF	splash10-052e-9486000000-b7bb0240b2933898a985	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

21230737

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53394206

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 Methyl carboprost (HMDB0249645)

MOL for HMDB0249645 (Methyl carboprost)

3D MOL for HMDB0249645 (Methyl carboprost)

3D SDF for HMDB0249645 (Methyl carboprost)

3D-SDF for HMDB0249645 (Methyl carboprost)

PDB for HMDB0249645 (Methyl carboprost)

3D PDB for HMDB0249645 (Methyl carboprost)

SMILES for HMDB0249645 (Methyl carboprost)

INCHI for HMDB0249645 (Methyl carboprost)

Structure for HMDB0249645 (Methyl carboprost)

3D Structure for HMDB0249645 (Methyl carboprost)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra