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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-29 00:01:27 UTC

Update Date

2021-09-26 22:48:54 UTC

HMDB ID

HMDB0242272

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+/-)-Ambrisentan

Description

(+/-)-Ambrisentan belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a significant number of articles have been published on (+/-)-Ambrisentan. This compound has been identified in human blood as reported by (PMID: 31557052 ). (+/-)-ambrisentan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (+/-)-Ambrisentan 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


  Mrv1652308292102112D          

 28 30  0  0  0  0            999 V2000
   -2.0179   -0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106    0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -0.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592   -0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377   -1.0812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -1.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499   -0.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    0.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729   -3.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -3.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -3.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -3.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -3.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -3.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592   -2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -1.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 28  1  0  0  0  0
M  END

HMDB0242272
     RDKit          3D
(+/-)-Ambrisentan
 50 52  0  0  0  0  0  0  0  0999 V2000
   -3.3929   -0.4395    1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -0.0106    1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651    0.2597    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -0.9969    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -2.0923    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -3.2696   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -3.3864   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -2.2945   -1.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -1.1189   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666    1.4424    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    2.3247    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494    3.4376    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013    3.7076   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793    2.8249   -1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136    1.7091   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.5558    1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    0.8610    0.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    0.1937    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -0.7863    0.8641 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -1.4041    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -2.5005    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -1.0156   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -0.0052   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224    0.4454   -2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544    0.5888   -1.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    1.6977    2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    1.6521    3.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.8533    1.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916   -1.4108    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738   -0.5569    2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    0.2303    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667   -2.1088    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -4.1139   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -4.2766   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -2.3751   -2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981   -0.3237   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    2.1825    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832    4.1154    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    4.5670   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663    3.0108   -2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    1.0626   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3119    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -3.3838    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517   -2.1832    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -2.7814    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992   -1.5041   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193   -0.4706   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7093    0.9873   -2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    1.1366   -3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    3.2746    1.0802 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 16 26  1  0
 26 27  2  0
 26 28  1  0
  9  4  1  0
 15 10  1  0
 25 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 28 50  1  0
M  END


  Mrv1652308292102112D          

 28 30  0  0  0  0            999 V2000
   -2.0179   -0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2210   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106    0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -0.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592   -0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377   -1.0812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -1.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499   -0.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696    0.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8729   -3.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -3.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -3.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530   -3.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -3.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -3.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592   -2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -2.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -1.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242272

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(C(OC1=NC(C)=CC(C)=N1)C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)

> <INCHI_KEY>
OUJTZYPIHDYQMC-UHFFFAOYSA-N

> <FORMULA>
C22H22N2O4

> <MOLECULAR_WEIGHT>
378.428

> <EXACT_MASS>
378.157957196

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.998329471824206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
3.499580326970246

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.95264715383425

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.592752199060692

> <JCHEM_PKA_STRONGEST_BASIC>
2.478591788253246

> <JCHEM_POLAR_SURFACE_AREA>
81.54

> <JCHEM_REFRACTIVITY>
104.17390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ambrisentan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242272
     RDKit          3D
(+/-)-Ambrisentan
 50 52  0  0  0  0  0  0  0  0999 V2000
   -3.3929   -0.4395    1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -0.0106    1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651    0.2597    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -0.9969    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -2.0923    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -3.2696   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -3.3864   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -2.2945   -1.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -1.1189   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666    1.4424    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    2.3247    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494    3.4376    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013    3.7076   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793    2.8249   -1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136    1.7091   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.5558    1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    0.8610    0.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    0.1937    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -0.7863    0.8641 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -1.4041    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -2.5005    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -1.0156   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -0.0052   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224    0.4454   -2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544    0.5888   -1.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    1.6977    2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    1.6521    3.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.8533    1.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916   -1.4108    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738   -0.5569    2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    0.2303    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667   -2.1088    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -4.1139   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -4.2766   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -2.3751   -2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981   -0.3237   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    2.1825    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832    4.1154    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    4.5670   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663    3.0108   -2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    1.0626   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3119    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -3.3838    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517   -2.1832    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -2.7814    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992   -1.5041   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193   -0.4706   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7093    0.9873   -2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    1.1366   -3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    3.2746    1.0802 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 16 26  1  0
 26 27  2  0
 26 28  1  0
  9  4  1  0
 15 10  1  0
 25 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 28 50  1  0
M  END

HEADER    PROTEIN                                 29-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-AUG-21         0                                  
HETATM    1  C   UNK     0      -3.767  -1.328   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.279  -0.929   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.881   0.558   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.393   0.957   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.696  -0.132   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.297  -1.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.190  -2.018   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       1.386  -2.709   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.272  -0.822   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.760  -0.424   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.183   0.266   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.963  -3.399   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.052  -4.488   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.539  -4.089   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.628  -5.178   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.229  -6.666   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.742  -7.064   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.653  -5.975   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.874  -4.488   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.272  -5.975   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.183  -7.064   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.696  -6.666   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.297  -5.178   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.386  -4.089   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.052  -2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.539  -2.709   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.005   2.444   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14   20   26                                             
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   13   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   13   27                                                       
CONECT   27   26                                                            
CONECT   28    4                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0242272
HETATM    1  C1  UNL     1      -3.393  -0.439   1.708  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.094  -0.011   1.945  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.365   0.260   0.792  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.439  -0.997   0.012  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.648  -2.092   0.287  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.707  -3.270  -0.444  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.576  -3.386  -1.490  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.373  -2.295  -1.773  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.324  -1.119  -1.054  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.967   1.442   0.166  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.783   2.325   0.853  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.349   3.438   0.290  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.101   3.708  -1.037  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.279   2.825  -1.739  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.714   1.709  -1.168  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.051   0.556   1.270  1.00  0.00           C  
HETATM   17  O2  UNL     1       0.919   0.861   0.235  1.00  0.00           O  
HETATM   18  C16 UNL     1       2.092   0.194   0.059  1.00  0.00           C  
HETATM   19  N1  UNL     1       2.489  -0.786   0.864  1.00  0.00           N  
HETATM   20  C17 UNL     1       3.659  -1.404   0.632  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.134  -2.500   1.505  1.00  0.00           C  
HETATM   22  C19 UNL     1       4.442  -1.016  -0.442  1.00  0.00           C  
HETATM   23  C20 UNL     1       4.018  -0.005  -1.261  1.00  0.00           C  
HETATM   24  C21 UNL     1       4.822   0.445  -2.423  1.00  0.00           C  
HETATM   25  N2  UNL     1       2.854   0.589  -1.006  1.00  0.00           N  
HETATM   26  C22 UNL     1      -0.028   1.698   2.240  1.00  0.00           C  
HETATM   27  O3  UNL     1      -0.728   1.652   3.276  1.00  0.00           O  
HETATM   28  O4  UNL     1       0.691   2.853   1.998  1.00  0.00           O  
HETATM   29  H1  UNL     1      -3.392  -1.411   1.121  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.974  -0.557   2.644  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.998   0.230   1.067  1.00  0.00           H  
HETATM   32  H4  UNL     1       0.067  -2.109   1.098  1.00  0.00           H  
HETATM   33  H5  UNL     1      -0.074  -4.114  -0.205  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.659  -4.277  -2.087  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.065  -2.375  -2.600  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.998  -0.324  -1.356  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.024   2.183   1.920  1.00  0.00           H  
HETATM   38  H10 UNL     1      -3.983   4.115   0.838  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.532   4.567  -1.493  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.066   3.011  -2.783  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.078   1.063  -1.786  1.00  0.00           H  
HETATM   42  H14 UNL     1       0.434  -0.312   1.827  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.365  -3.384   0.862  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.052  -2.183   2.019  1.00  0.00           H  
HETATM   45  H17 UNL     1       3.374  -2.781   2.245  1.00  0.00           H  
HETATM   46  H18 UNL     1       5.399  -1.504  -0.652  1.00  0.00           H  
HETATM   47  H19 UNL     1       5.119  -0.471  -2.977  1.00  0.00           H  
HETATM   48  H20 UNL     1       5.709   0.987  -2.022  1.00  0.00           H  
HETATM   49  H21 UNL     1       4.245   1.137  -3.054  1.00  0.00           H  
HETATM   50  H22 UNL     1       0.774   3.275   1.080  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4   10   16
CONECT    4    5    5    9
CONECT    5    6   32
CONECT    6    7    7   33
CONECT    7    8   34
CONECT    8    9    9   35
CONECT    9   36
CONECT   10   11   11   15
CONECT   11   12   37
CONECT   12   13   13   38
CONECT   13   14   39
CONECT   14   15   15   40
CONECT   15   41
CONECT   16   17   26   42
CONECT   17   18
CONECT   18   19   19   25
CONECT   19   20
CONECT   20   21   22   22
CONECT   21   43   44   45
CONECT   22   23   46
CONECT   23   24   25   25
CONECT   24   47   48   49
CONECT   26   27   27   28
CONECT   28   50
END

HMDB0242272
     RDKit          3D
(+/-)-Ambrisentan
 50 52  0  0  0  0  0  0  0  0999 V2000
   -3.3929   -0.4395    1.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -0.0106    1.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651    0.2597    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385   -0.9969    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476   -2.0923    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -3.2696   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -3.3864   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -2.2945   -1.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -1.1189   -1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666    1.4424    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    2.3247    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3494    3.4376    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013    3.7076   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793    2.8249   -1.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7136    1.7091   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.5558    1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    0.8610    0.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924    0.1937    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -0.7863    0.8641 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -1.4041    0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -2.5005    1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4417   -1.0156   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184   -0.0052   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224    0.4454   -2.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544    0.5888   -1.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    1.6977    2.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    1.6521    3.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    2.8533    1.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3916   -1.4108    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738   -0.5569    2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    0.2303    1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667   -2.1088    1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0741   -4.1139   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6591   -4.2766   -2.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -2.3751   -2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9981   -0.3237   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    2.1825    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832    4.1154    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    4.5670   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663    3.0108   -2.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    1.0626   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3119    1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -3.3838    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517   -2.1832    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -2.7814    2.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3992   -1.5041   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193   -0.4706   -2.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7093    0.9873   -2.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    1.1366   -3.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    3.2746    1.0802 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 16 26  1  0
 26 27  2  0
 26 28  1  0
  9  4  1  0
 15 10  1  0
 25 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 28 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂N₂O₄

Average Molecular Weight

378.428

Monoisotopic Molecular Weight

378.157957196

IUPAC Name

2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid

Traditional Name

ambrisentan

CAS Registry Number

Not Available

SMILES

COC(C(OC1=NC(C)=CC(C)=N1)C(O)=O)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H22N2O4/c1-15-14-16(2)24-21(23-15)28-19(20(25)26)22(27-3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-14,19H,1-3H3,(H,25,26)

InChI Key

OUJTZYPIHDYQMC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
3-phenylpropanoic-acid
Benzylether
Alkyl aryl ether
Monosaccharide
Pyrimidine
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.9	ALOGPS
logP	3.5	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	2.48	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.54 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	104.17 m³·mol⁻¹	ChemAxon
Polarizability	39 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+H]+	185.389	30932474
DeepCCS	[M-H]-	183.031	30932474
DeepCCS	[M-2H]-	216.875	30932474
DeepCCS	[M+Na]+	191.991	30932474
AllCCS	[M+H]+	191.2	32859911
AllCCS	[M+H-H2O]+	188.2	32859911
AllCCS	[M+NH4]+	194.0	32859911
AllCCS	[M+Na]+	194.8	32859911
AllCCS	[M-H]-	194.6	32859911
AllCCS	[M+Na-2H]-	194.4	32859911
AllCCS	[M+HCOO]-	194.4	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(+/-)-Ambrisentan,1TMS,isomer #1	COC(C1=CC=CC=C1)(C1=CC=CC=C1)C(OC1=NC(C)=CC(C)=N1)C(=O)O[Si](C)(C)C	2705.1	Semi standard non polar	33892256
(+/-)-Ambrisentan,1TMS,isomer #1	COC(C1=CC=CC=C1)(C1=CC=CC=C1)C(OC1=NC(C)=CC(C)=N1)C(=O)O[Si](C)(C)C	2532.2	Standard non polar	33892256
(+/-)-Ambrisentan,1TMS,isomer #1	COC(C1=CC=CC=C1)(C1=CC=CC=C1)C(OC1=NC(C)=CC(C)=N1)C(=O)O[Si](C)(C)C	3671.1	Standard polar	33892256
(+/-)-Ambrisentan,1TBDMS,isomer #1	COC(C1=CC=CC=C1)(C1=CC=CC=C1)C(OC1=NC(C)=CC(C)=N1)C(=O)O[Si](C)(C)C(C)(C)C	2920.9	Semi standard non polar	33892256
(+/-)-Ambrisentan,1TBDMS,isomer #1	COC(C1=CC=CC=C1)(C1=CC=CC=C1)C(OC1=NC(C)=CC(C)=N1)C(=O)O[Si](C)(C)C(C)(C)C	2731.6	Standard non polar	33892256
(+/-)-Ambrisentan,1TBDMS,isomer #1	COC(C1=CC=CC=C1)(C1=CC=CC=C1)C(OC1=NC(C)=CC(C)=N1)C(=O)O[Si](C)(C)C(C)(C)C	3733.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (+/-)-Ambrisentan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3900000000-e042a6e15b9f947ede8d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+/-)-Ambrisentan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+/-)-Ambrisentan GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-Ambrisentan 10V, Positive-QTOF	splash10-0fb9-0009000000-8cecb1e498cd3d88ebd3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-Ambrisentan 20V, Positive-QTOF	splash10-004i-2903000000-bd5b27d5beb68d860702	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-Ambrisentan 40V, Positive-QTOF	splash10-05o0-9702000000-45d1102c1bf493bf3c22	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-Ambrisentan 10V, Negative-QTOF	splash10-0059-0409000000-26ea50e7b3a5dce10509	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-Ambrisentan 20V, Negative-QTOF	splash10-00dj-5901000000-4efb536bbc4ec2da5fca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+/-)-Ambrisentan 40V, Negative-QTOF	splash10-001l-5900000000-fc8388b907b5356feeb9	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

171133

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

197712

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 (+/-)-Ambrisentan (HMDB0242272)

MOL for HMDB0242272 ((+/-)-Ambrisentan)

3D MOL for HMDB0242272 ((+/-)-Ambrisentan)

3D SDF for HMDB0242272 ((+/-)-Ambrisentan)

3D-SDF for HMDB0242272 ((+/-)-Ambrisentan)

PDB for HMDB0242272 ((+/-)-Ambrisentan)

3D PDB for HMDB0242272 ((+/-)-Ambrisentan)

SMILES for HMDB0242272 ((+/-)-Ambrisentan)

INCHI for HMDB0242272 ((+/-)-Ambrisentan)

Structure for HMDB0242272 ((+/-)-Ambrisentan)

3D Structure for HMDB0242272 ((+/-)-Ambrisentan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra